update inchi for smiles strings that were changed from previous commit

IUPAC · Sep 18, 2024 · 92729fe · 92729fe
1 parent 79a860d
commit 92729fe
Showing 1 changed file with 30 additions and 30 deletions.
diff --git a/iupac_high-confidence_v2_2.csv b/iupac_high-confidence_v2_2.csv
@@ -7256,36 +7256,36 @@ For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 a
 "perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKaH1",2.1,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"AH",,
 "perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa1",4.25,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,
 "perrin3261","O=P(O)(O)CCCNc1ccccc1","InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)","pKa2",7.15,,"No details given",,"Uncertain","R37",,,"Phenylamino-n-propylphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,"perrin",,"A",,
-"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","pKaH1",1.83,25,"C=4x10-4","O6","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",,
-"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)","pKa1",4.39,25,"C=0.005","E3bg","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",,
-"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)","pKaH1",1.14,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKaH1",1.05,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKaH1",1.46,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)","pKa1",4.04,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)","pKaH1",0.28,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)","pKa1",3.78,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.68,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.135,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",2.08,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",5.096,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.89,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.6,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKaH1",1.97,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)","pKa1",4.85,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)","pKaH1",0.06,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)","pKa1",3.752,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
-"perrin3272","CCOC(=O)CNc1ccccc1","InChI=1S/C10H13NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3","pKaH1",2.08,25,"C=10-4","O6","Approximate","S41",,,"Phenylglycine ethyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
-"perrin3273","CCOC(=O)CNc1cccc(C(C)=O)c1","InChI=1S/C12H15NO3/c1-3-16-12(15)11(13)10-6-4-5-9(7-10)8(2)14/h4-7,11H,3,13H2,1-2H3","pKaH1",1.02,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3274","CCOC(=O)CNc1cccc(Cl)c1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h3-6,9H,2,12H2,1H3","pKaH1",0.91,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3275","CCOC(=O)CNc1ccc(Cl)cc1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3","pKaH1",1.39,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro-  ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3276","CCOC(=O)CNc1cccc(C#N)c1","InChI=1S/C11H12N2O2/c1-2-15-11(14)10(13)9-5-3-4-8(6-9)7-12/h3-6,10H,2,13H2,1H3","pKaH1",0.15,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3277","CCOC(=O)CNc1cccc(OC)c1","InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7,10H,3,12H2,1-2H3","pKaH1",1.67,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3278","CCOC(=O)CNc1ccc(OC)cc1","InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10H,3,12H2,1-2H3","pKaH1",2.85,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3279","CCOC(=O)CNc1cccc(C)c1","InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3,12H2,1-2H3","pKaH1",2.19,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3280","CCOC(=O)CNc1ccc(C)cc1","InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3","pKaH1",2.57,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
-"perrin3281","CCOC(=O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C10H12N2O4/c1-2-16-10(13)9(11)7-4-3-5-8(6-7)12(14)15/h3-6,9H,2,11H2,1H3","pKaH1",-0.17,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)","pKaH1",1.83,25,"C=4x10-4","O6","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"AH",,
+"perrin3262","O=C(O)CNc1ccccc1","InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)","pKa1",4.39,25,"C=0.005","E3bg","Approximate","S41",,,"Phenylglycine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,"perrin",,"A",,
+"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-7(12)8-3-2-4-9(5-8)11-6-10(13)14/h2-5,11H,6H2,1H3,(H,13,14)","pKaH1",1.14,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3263","CC(=O)c1cccc(NCC(=O)O)c1","InChI=1S/C10H11NO3/c1-7(12)8-3-2-4-9(5-8)11-6-10(13)14/h2-5,11H,6H2,1H3,(H,13,14)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-2-1-3-7(4-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)","pKaH1",1.05,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3264","O=C(O)CNc1cccc(Cl)c1","InChI=1S/C8H8ClNO2/c9-6-2-1-3-7(4-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)","pKa1",3.93,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-1-3-7(4-2-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)","pKaH1",1.46,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3265","O=C(O)CNc1ccc(Cl)cc1","InChI=1S/C8H8ClNO2/c9-6-1-3-7(4-2-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)","pKa1",4.04,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-7-2-1-3-8(4-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)","pKaH1",0.28,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3266","N#Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H8N2O2/c10-5-7-2-1-3-8(4-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)","pKa1",3.78,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKaH1",1.68,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3267","COc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO3/c1-13-8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKa1",4.135,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-8-4-2-7(3-5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKaH1",2.08,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3268","COc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO3/c1-13-8-4-2-7(3-5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKa1",5.096,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-7-3-2-4-8(5-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKaH1",1.89,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3269","Cc1cccc(NCC(=O)O)c1","InChI=1S/C9H11NO2/c1-7-3-2-4-8(5-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKa1",4.6,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-7-2-4-8(5-3-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKaH1",1.97,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3270","Cc1ccc(NCC(=O)O)cc1","InChI=1S/C9H11NO2/c1-7-2-4-8(5-3-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)","pKa1",4.85,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c11-8(12)5-9-6-2-1-3-7(4-6)10(13)14/h1-4,9H,5H2,(H,11,12)","pKaH1",0.06,25,"C=4x10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3271","O=C(O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C8H8N2O4/c11-8(12)5-9-6-2-1-3-7(4-6)10(13)14/h1-4,9H,5H2,(H,11,12)","pKa1",3.752,25,"C=0.005","E3bg","Approximate","S41",,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"A",,
+"perrin3272","CCOC(=O)CNc1ccccc1","InChI=1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3","pKaH1",2.08,25,"C=10-4","O6","Approximate","S41",,,"Phenylglycine ethyl ester","['OPSIN_name1', 'manual_only_one']",2,,"perrin",,"AH",,
+"perrin3273","CCOC(=O)CNc1cccc(C(C)=O)c1","InChI=1S/C12H15NO3/c1-3-16-12(15)8-13-11-6-4-5-10(7-11)9(2)14/h4-7,13H,3,8H2,1-2H3","pKaH1",1.02,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-acetyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3274","CCOC(=O)CNc1cccc(Cl)c1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)7-12-9-5-3-4-8(11)6-9/h3-6,12H,2,7H2,1H3","pKaH1",0.91,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-chloro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3275","CCOC(=O)CNc1ccc(Cl)cc1","InChI=1S/C10H12ClNO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3","pKaH1",1.39,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-chloro-  ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3276","CCOC(=O)CNc1cccc(C#N)c1","InChI=1S/C11H12N2O2/c1-2-15-11(14)8-13-10-5-3-4-9(6-10)7-12/h3-6,13H,2,8H2,1H3","pKaH1",0.15,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-cyano- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3277","CCOC(=O)CNc1cccc(OC)c1","InChI=1S/C11H15NO3/c1-3-15-11(13)8-12-9-5-4-6-10(7-9)14-2/h4-7,12H,3,8H2,1-2H3","pKaH1",1.67,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3278","CCOC(=O)CNc1ccc(OC)cc1","InChI=1S/C11H15NO3/c1-3-15-11(13)8-12-9-4-6-10(14-2)7-5-9/h4-7,12H,3,8H2,1-2H3","pKaH1",2.85,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methoxy- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3279","CCOC(=O)CNc1cccc(C)c1","InChI=1S/C11H15NO2/c1-3-14-11(13)8-12-10-6-4-5-9(2)7-10/h4-7,12H,3,8H2,1-2H3","pKaH1",2.19,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3280","CCOC(=O)CNc1ccc(C)cc1","InChI=1S/C11H15NO2/c1-3-14-11(13)8-12-10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3","pKaH1",2.57,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, p-methyl- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
+"perrin3281","CCOC(=O)CNc1cccc([N+](=O)[O-])c1","InChI=1S/C10H12N2O4/c1-2-16-10(13)7-11-8-4-3-5-9(6-8)12(14)15/h3-6,11H,2,7H2,1H3","pKaH1",-0.17,25,"C=10-4","O6","Approximate","S41",,,"phenylglycine, m-nitro- ethyl ester-","['manual_no_smiles']",1,,"perrin",,"AH",,
 "perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa1",2.08,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"AH",,
 "perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa2",5.65,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,
 "perrin3283","N[C@@H](COP(=O)(O)O)C(=O)O","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1","pKa3",9.74,25,"C I=0.007, I=0.15, ""mixed"" constants","E3bg","Approximate","O8",,,"O-Phosphoserine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,"perrin",,"A",,