From 6b9ae386d6ba4a0eca2d66d4b0337a6e90fe81f4 Mon Sep 17 00:00:00 2001 From: yhao-compbio <42819726+yhao-compbio@users.noreply.github.com> Date: Fri, 17 May 2019 15:05:58 -0400 Subject: [PATCH] Extract drug half-life and other attributes (#3) Merges https://github.com/dhimmel/drugbank/pull/3 Extract half-life info of drugs. Add curated half-life of drugs. Try models for predicting half-life --- README.md | 6 + data/drugbank_halflife.tsv | 7848 +++++++++++++++++++++ data/drugbank_halflife_curated.xlsx | Bin 0 -> 1027191 bytes data/drugbank_subset_halflife_curated.tsv | 1024 +++ extract-curated-halflife.ipynb | 155 + parse-halflife.ipynb | 834 +++ predict-halflife.ipynb | 272 + 7 files changed, 10139 insertions(+) create mode 100644 data/drugbank_halflife.tsv create mode 100644 data/drugbank_halflife_curated.xlsx create mode 100644 data/drugbank_subset_halflife_curated.tsv create mode 100644 extract-curated-halflife.ipynb create mode 100644 parse-halflife.ipynb create mode 100644 predict-halflife.ipynb diff --git a/README.md b/README.md index 5ae502d..56201d9 100644 --- a/README.md +++ b/README.md @@ -14,6 +14,12 @@ This repository contains several code and data components: + `pubchem-map.ipynb` -- DrugBank compounds were mapped to [PubChem](https://pubchem.ncbi.nlm.nih.gov/search/) based on exact InChi string matches. The mapping is available as a [tsv file](data/pubchem-mapping.tsv). ++ `parse-halflife.ipynb` -- extracts half-life and other structural information from the Drugbank xml download into a [tsv file](data/drugbank_halflife.tsv) where each row represents a drug. The half-life information was listed as free text in Drugbank. We manually extract the numeric value from free text into a [xlsx file](data/drugbank_halflife_curated.xlsx). All values were converted to hours. If the value was listed as time range (e.g. a ~ b) in DrugBank, average was calculated (e.g. (a + b)/2). + ++ `extract-curated-halflife.ipynb` -- extracts subset of drugs with curated half-life into a [tsv file](data/drugbank_subset_halflife_curated.tsv) where each row represents a drug. + ++ `predict-halflife.ipynb` -- builds supervised learning models to predict half-life based on structural properties of drugs. + ## License DrugBank content and derivates are licensed under [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/ "Creative Commons Attribution-NonCommercial 4.0 International"). Original content is released as [CC0 1.0](https://creativecommons.org/publicdomain/zero/1.0/ "CC0 1.0 Universal: Public Domain Dedication") diff --git a/data/drugbank_halflife.tsv b/data/drugbank_halflife.tsv new file mode 100644 index 0000000..50cf849 --- /dev/null +++ b/data/drugbank_halflife.tsv @@ -0,0 +1,7848 @@ +type drugbank_id name cal_logp cal_logs cal_water_solubility cal_molecular_weight cal_polar_surface_area cal_refractivity cal_polarizability cal_rotatable_bond_count cal_h_bond_acceptor_count cal_h_bond_donor_count cal_pka_acidic cal_pka_basic cal_physiological_charge cal_number_of_rings cal_bioavailability cal_rule_of_five exp_molecular_weight exp_logp exp_pka half_life +biotech DB00001 Lepirudin 6963.4250 Approximately 1.3 hours +biotech DB00002 Cetuximab 145781.6000 114 hrs +biotech DB00003 Dornase alfa 29253.9000 +biotech DB00004 Denileukin diftitox 57647.3000 70-80 min +biotech DB00005 Etanercept 51234.9000 102 +/- 30 hrs in individuals with rheumatoid arthritis and 68 hours in healthy adults +biotech DB00006 Bivalirudin 2180.2853 "* Normal renal function: 25 min (in normal conditions) +* Creatinine clearance 10-29mL/min: 57min +* Dialysis-dependant patients: 3.5h" +biotech DB00007 Leuprolide 1209.3983 ~3 hours +biotech DB00008 Peginterferon alfa-2a 60000.0000 Terminal half life is 80 hours (range 50 to 140 hours). +biotech DB00009 Alteplase 59042.3000 +biotech DB00010 Sermorelin 3357.8820 11-12 min +biotech DB00011 Interferon alfa-n1 19241.1000 1.2 hours (mammalian reticulocytes, in vitro); >20 hours (yeast, in vivo); >10 hours (Escherichia coli, in vivo). +biotech DB00012 Darbepoetin alfa 18396.1000 +biotech DB00013 Urokinase 31126.5000 12 minutes. Small fractions of the administered dose are excreted in bile and urine +small molecule DB00014 Goserelin 0.3 -4.7 2.83e-02 g/l 1269.4105 495.89 325.84 131.22 33 18 17 9.27 10.82 2 6 0 -2 4-5 hours +biotech DB00015 Reteplase 39589.6000 +biotech DB00016 Epoetin alfa 18396.1000 +biotech DB00017 Salmon Calcitonin 3431.8530 Half-life elimination (terminal): I.M. 58 minutes; SubQ 59 to 64 minutes; Nasal: ~18 to 23 minutes +biotech DB00018 Interferon alfa-n3 +biotech DB00019 Pegfilgrastim 18802.8000 15-80 hrs +biotech DB00020 Sargramostim 14434.5000 +biotech DB00021 Secretin 3056.4000 +biotech DB00022 Peginterferon alfa-2b 31000.0000 "The mean elimination half-life is approximately 40 hours (range 22 to 60 hours) in patients with HCV infection. + +" +biotech DB00023 Asparaginase 31731.9000 8-30 hrs +biotech DB00024 Thyrotropin Alfa 22672.9000 25 ± 10 hours +biotech DB00025 Antihemophilic Factor 264725.5000 8.4-19.3 hrs +biotech DB00026 Anakinra 17257.6000 "Healthy subjects = 4 - 6 hours; +NOMID patients = 5.7 hours (range of 3.1 - 28.2 hours). " +biotech DB00027 Gramicidin D 1882.2947 +biotech DB00028 Intravenous Immunoglobulin 142682.3000 >20 hours (mammalian reticulocytes, in vitro). +biotech DB00029 Anistreplase 59042.3000 +biotech DB00030 Insulin Regular 5808 Daltons +biotech DB00031 Tenecteplase 58951.2000 "1.9 hours (mammalian reticulocytes, in vitro) +>20 hours (yeast, in vivo) +>10 hours (Escherichia coli, in vivo)" +biotech DB00032 Menotropins 23390.3000 +biotech DB00033 Interferon gamma-1b 17145.6000 +biotech DB00034 Interferon Alfa-2a, Recombinant 19241.1000 The IM half-life of interferon alfa-2a is 6 hours to 8 hours; the half-life for IV infusion is 3.7 hours to 8.5 hours (mean 5.1 hours). +small molecule DB00035 Desmopressin -1 -4 1.10e-01 g/l 1069.217 435.41 279.78 106.19 19 15 14 9.5 11.77 1 4 0 -4.2 Oral t1/2=1.5-2.5 hours. Intranasal t1/2=3.3-3.5 hours. IV t1/2 is biphasic: initial t1/2=7.8 minutes, terminal t1/2=0.4-4 hours. +biotech DB00036 Coagulation factor VIIa 45079.1000 +biotech DB00038 Oprelvekin 19047.2000 6.9 +/- 1.7 hrs +biotech DB00039 Palifermin 16192.7000 Elimination half-life: 4.5 hours (range: 3.3-5.7 hours) +biotech DB00040 Glucagon recombinant 3767.1000 +biotech DB00041 Aldesleukin 15314.8000 13 min-85 min +biotech DB00042 Botulinum Toxin Type B 150804.0000 +biotech DB00043 Omalizumab 145058.2000 26 days +biotech DB00044 Lutropin alfa 30,000 Biphasic; terminal half-life is approximately 18 hours. +biotech DB00045 OspA lipoprotein 27743.1000 1.2 hours (mammalian reticulocytes, in vitro). +biotech DB00046 Insulin Lispro 5808.0000 SubQ administration = 1 hour +biotech DB00047 Insulin Glargine 6063 Daltons Not reported in humans; 30 hours in vitro in mammalian reticulocytes. +biotech DB00048 Collagenase 112023.2000 +biotech DB00049 Rasburicase 34109.5000 18 hours +small molecule DB00050 Cetrorelix 1.33 -5.3 6.94e-03 g/l 1431.038 495.67 384.16 148.09 38 18 17 9.49 11.11 1 6 0 ~62.8 hours +biotech DB00051 Adalimumab 144190.3000 10-20 days. +biotech DB00052 Somatropin recombinant 22129.0000 +biotech DB00053 Imiglucerase 55597.4000 3.6-10.4 min +biotech DB00054 Abciximab 145651.1000 Following intravenous bolus administration, free plasma concentrations of Abciximab decrease rapidly with an initial half-life of less than 10 minutes and a second phase half-life of about 30 minutes, probably related to rapid binding to the platelet GPIIb/IIIa receptors. +biotech DB00055 Drotrecogin alfa 55000.0000 5.5 hours (mammalian reticulocytes, in vitro). +biotech DB00056 Gemtuzumab ozogamicin +biotech DB00057 Satumomab Pendetide 141478.9000 0.8 hours (mammalian reticulocytes, in vitro) +biotech DB00058 Alpha-1-proteinase inhibitor 44324.5000 +biotech DB00059 Pegaspargase 31731.9000 IM: ~6 days; half-life decreased to ~3 days (range: 1.4 to 5 days) in patients with previous hypersensitivity to native L-asparaginase; IV: Adults (asparaginase naive): 7 days +biotech DB00060 Interferon beta-1a 20027.0000 10 hrs +biotech DB00061 Pegademase bovine 40788.2000 plasma adenosine deaminase elimination half-life is 3 to >6 days +biotech DB00062 Human Serum Albumin 66472.2000 +biotech DB00063 Eptifibatide 831.9620 Approximately 2.5 hours +biotech DB00064 Serum albumin iodonated 66472.2000 +biotech DB00065 Infliximab 144190.3000 9.5 days (7-12 days) in patients with Crohn's disease, plaque psoriasis and rheumatoid arthritis +biotech DB00066 Follitropin beta 22672.9000 Circulation half life of 3-4 hours, elimination half life of 35-40 hours +biotech DB00067 Vasopressin 1050.2150 10-20 minutes +biotech DB00068 Interferon beta-1b 20011.0000 +biotech DB00069 Interferon alfacon-1 19343.0000 "The terminal half-life following subcutaneous dosing was 1.3 hours in golden Syrian hamsters and 3.4 hours in rhesus monkeys. + +" +biotech DB00070 Hyaluronidase 53870.9000 +biotech DB00071 Insulin, porcine 5795.6000 +biotech DB00072 Trastuzumab 145531.5000 average 28.5 days. Pharmacokinetics are nonlinear; increased doses are associated with increased mean half-life and decreased clearance. +biotech DB00073 Rituximab 143859.7000 0.8 hours (mammalian reticulocytes, in vitro) +biotech DB00074 Basiliximab 143801.3000 7.2 +/- 3.2 days (adults) +biotech DB00075 Muromonab 146189.7000 0.8 hours (mammalian reticulocytes, in vitro) +biotech DB00076 Digoxin Immune Fab (Ovine) 47301.7000 15-20 hrs +biotech DB00078 Ibritumomab 143375.5000 0.8 hours (mammalian reticulocytes, in vitro) +biotech DB00080 Daptomycin 1620.6706 Half-life elimination: 8-9 hours (up to 28 hours in renal impairment) +biotech DB00081 Tositumomab 143859.7000 0.8 hours (mammalian reticulocytes, in vitro) +biotech DB00082 Pegvisomant 22129.0000 ~6 days +biotech DB00083 Botulinum Toxin Type A 149322.7000 +biotech DB00085 Pancrelipase 131125.6000 Pancrelipase is not significantly absorbed from the gastrointestinal tract and acts locally, so there is no terminal elimination half life. +biotech DB00086 Streptokinase 47286.7000 +biotech DB00087 Alemtuzumab 145453.8000 ~288 hrs +biotech DB00088 Alglucerase 55597.4000 3.6-10.4 min +biotech DB00089 Capromab +biotech DB00090 Laronidase 69899.4000 1.5-3.6 hrs +small molecule DB00091 Cyclosporine 4.12 -5.1 9.52e-03 g/l 1202.6112 278.8 327.14 133.24 15 12 5 11.83 -2.4 0 1 0 Biphasic and variable, approximately 7 hours (range 7 to 19 hours) in children and approximately 19 hours (range 10 to 27 hours) in adults. +biotech DB00092 Alefacept 51801.1000 ~270 hours +small molecule DB00093 Felypressin -1.1 -4.4 4.53e-02 g/l 1040.219 405.32 264.79 103.93 19 13 12 11.39 10.18 2 4 0 +biotech DB00094 Urofollitropin 980.1620 Circulation half life of 3-4 hours, elimination half life of 35-40 hours +biotech DB00095 Efalizumab 5 days +biotech DB00096 Serum albumin 66472.2000 +biotech DB00097 Choriogonadotropin alfa 25719.7000 The mean terminal half-life is about 29 ± 6 hours (initial half-life is 4.5 ± 0.5 hours). +biotech DB00098 Antithymocyte globulin 2-3 days, may increase after multiple doses administration +biotech DB00099 Filgrastim 18.8 kDa "Elimination half-life, healthy subjects and cancer patients, Neopogen = 3.5 hours; +Elimination half-life, cancer patients, tbo-filgrastim = 3.2-3.8 hours " +biotech DB00100 Coagulation Factor IX 46548.2000 19.4 ± 5.4 hours (range from 11 to 36 hours) +biotech DB00102 Becaplermin 12294.4000 +biotech DB00103 Agalsidase beta 45351.6000 45-102 min +small molecule DB00104 Octreotide 0.42 -4.9 1.22e-02 g/l 1019.239 332.22 269.77 105.28 17 12 13 11.4 10.17 2 5 0 1 +biotech DB00105 Interferon Alfa-2b, Recombinant 19271.0000 The elimination half-life following both intramuscular and subcutaneous injections was approximately 2 to 3 hours. The elimination half-life was approximately 2 hours following intravenous injection. +biotech DB00106 Abarelix 1416.0630 13.2 ± 3.2 days +biotech DB00107 Oxytocin 1007.1870 1-6 min, this is decreased in late pregnancy and during lactation. +biotech DB00108 Natalizumab 11 ± 4 days +biotech DB00109 Enfuvirtide 4491.8760 3.8 +/- 0.6 hrs +biotech DB00110 Palivizumab 18-20 days (in adults) +biotech DB00111 Daclizumab 142612.1000 11-38 days +biotech DB00112 Bevacizumab 149 kDa approximately 20 days (range: 11–50 days) +biotech DB00113 Arcitumomab 144482.5000 Approximately 1 hour +small molecule DB00114 Pyridoxal Phosphate -0.55 -1.6 5.70e+00 g/l 247.1419 116.95 54.75 20.9 4 6 3 1.68 4.11 -2 1 1 true -1.2 +small molecule DB00115 Cyanocobalamin 1.87 -4.5 3.84e-02 g/l 1356.3731 1.84 8.77 2 8 0 Approximately 6 days (400 days in the liver). +small molecule DB00116 Tetrahydrofolic acid -0.96 -3.2 2.69e-01 g/l 445.4292 207.27 121.39 42.95 9 12 8 3.51 3.58 -2 3 0 -2.7 +small molecule DB00117 L-Histidine -3.1 -0.4 6.20e+01 g/l 155.1546 92 38.06 14.67 3 4 3 1.85 9.44 0 1 1 true -3.32 2.76 (at 0 °C) +small molecule DB00118 S-Adenosylmethionine -2 -2.6 1.19e+00 g/l 399.445 182.63 96.23 40.37 7 10 5 1.71 9.41 1 3 1 true +small molecule DB00119 Pyruvic acid -0.38 0.18 1.34e+02 g/l 88.0621 54.37 17.99 7.31 1 3 1 2.93 -9.6 -1 0 1 true -0.5 2.45 (at 25 °C) +small molecule DB00120 L-Phenylalanine -1.4 -1.6 4.14e+00 g/l 165.1891 63.32 45.12 17.03 3 3 2 2.47 9.45 0 1 1 true -1.38 1.24 (at 25 °C) +small molecule DB00121 Biotin 0.17 -2.3 1.22e+00 g/l 244.311 78.43 60.05 24.92 5 3 3 4.4 -1.9 -1 2 1 true 0.5 +small molecule DB00122 Choline -3.6 -1.6 3.61e+00 g/l 104.1708 20.23 42.19 12.57 2 1 1 13.97 -3.2 1 0 1 true +small molecule DB00123 L-Lysine -3.8 -0.14 1.05e+02 g/l 146.1876 89.34 37.81 15.84 5 4 3 2.74 10.29 1 0 1 true -3.05 3.12 (at 0 °C) +small molecule DB00125 L-Arginine -3.5 -1.9 2.28e+00 g/l 174.201 125.22 53.92 17.8 5 6 5 2.41 12.41 1 0 1 true -4.20 2.24 (at 0 °C) +small molecule DB00126 Vitamin C -1.6 0.14 2.45e+02 g/l 176.1241 107.22 37.03 14.93 2 5 4 4.36 -3 -1 1 1 true -1.85 4.7 (at 10 °C) 16 days (3.4 hours in people who have excess levels of vitamin C) +small molecule DB00127 Spermine -0.66 -2 2.19e+00 g/l 202.3402 76.1 62.56 26.69 11 4 4 11.1 4 0 1 true -0.7 +small molecule DB00128 L-Aspartic Acid -3.5 0.03 1.42e+02 g/l 133.1027 100.62 26.53 11.28 3 5 3 1.7 9.61 -1 0 1 true -3.89 2.01 (at 0 °C) +small molecule DB00129 L-Ornithine -3.6 0.11 1.72e+02 g/l 132.161 89.34 33.21 13.85 4 4 3 2.67 10.29 1 0 1 true -4.22 1.94 (at 25 °C) +small molecule DB00130 L-Glutamine -3.3 -0.17 9.78e+01 g/l 146.1445 106.41 33.11 13.87 4 4 3 2.15 9.31 0 0 1 true -3.64 2.17 +small molecule DB00131 Adenosine monophosphate -3.1 -2 3.31e+00 g/l 347.2212 186.07 74.07 30 4 10 5 1.23 4.97 -2 3 1 true -3.1 +small molecule DB00132 Alpha-Linolenic Acid 6.62 -6 2.66e-04 g/l 278.4296 37.3 89.64 34.98 13 2 1 4.99 -1 0 0 6.46 +small molecule DB00133 L-Serine -3.4 0.66 4.80e+02 g/l 105.0926 83.55 22.04 9.39 2 4 3 2.03 8.93 0 0 1 true -3.07 2.21 (at 25 °C) +small molecule DB00134 L-Methionine -1.9 -0.8 2.39e+01 g/l 149.211 63.32 37.59 15.5 4 3 2 2.53 9.5 0 0 1 true -1.87 2.28 (at 25 °C) +small molecule DB00135 L-Tyrosine -2.4 -1.4 7.67e+00 g/l 181.1885 83.55 47.1 18.01 3 4 3 2 9.19 0 1 1 true -2.26 2.2 (at 25 °C) +small molecule DB00136 Calcitriol 5.51 -4.8 6.67e-03 g/l 416.6365 60.69 126.53 51.02 6 3 3 14.39 -1.3 0 3 1 true 5 5-8 hours +small molecule DB00137 Xanthophyll 8.29 -5.9 7.32e-04 g/l 568.8714 40.46 195.06 72.79 10 2 2 18.22 -0.91 0 2 0 7.9 +small molecule DB00138 L-Cystine -3.2 -1.2 1.68e+01 g/l 240.3 126.64 54.87 22.77 7 6 4 1.56 9.34 0 0 1 true -5.08 1 +small molecule DB00139 Succinic acid -0.53 0.25 2.11e+02 g/l 118.088 74.6 23.54 10.14 3 4 2 3.55 -2 0 1 true -0.59 4.21 (at 25 °C) +small molecule DB00140 Riboflavin -1.1 -2.8 6.57e-01 g/l 376.3639 155.05 96.27 37.5 5 9 5 6.97 0.76 -1 3 1 true -1.46 10.2 66-84 minutes +small molecule DB00141 N-Acetyl-D-glucosamine -2.1 -0.18 1.48e+02 g/l 221.2078 127.09 48.45 20.49 6 6 5 11.56 -1.2 0 0 1 true -2.1 +small molecule DB00142 L-Glutamic Acid -3.5 -0.26 8.06e+01 g/l 147.1293 100.62 31.29 13.32 4 5 3 1.88 9.54 -1 0 1 true -3.69 2.23 (at 0 °C) +small molecule DB00143 Glutathione -2.7 -2.5 8.79e-01 g/l 307.323 158.82 69.11 29.11 9 7 6 1.94 9.22 -1 0 1 -6.4 +small molecule DB00144 Phosphatidylserine -1 -2 3.70e+00 g/l 385.3041 171.68 81.81 35.58 15 7 3 1.47 9.38 -1 0 1 true -3.5 +small molecule DB00145 Glycine -3.3 0.87 5.52e+02 g/l 75.0666 63.32 16 6.65 1 3 2 2.31 9.24 0 0 1 true -3.21 2.37 (at 20 °C) +small molecule DB00146 Calcidiol 6.71 -5.3 2.20e-03 g/l 400.6371 40.46 125.06 50.32 6 2 2 18.38 -0.98 0 3 1 6 288 hours +small molecule DB00147 Pyridoxal 0.02 -1.2 1.17e+01 g/l 167.162 70.42 43.87 16.28 2 4 2 7.97 4.11 0 1 1 true 0 +small molecule DB00148 Creatine -1.6 -1.5 4.11e+00 g/l 131.1332 90.41 42.01 12.17 2 5 3 3.5 12.43 0 0 1 true -0.2 3 hours +small molecule DB00149 L-Leucine -1.8 -0.27 6.98e+01 g/l 131.1729 63.32 34.17 14.16 3 3 2 2.79 9.52 0 0 1 true -1.52 2.35 (at 13 °C) +small molecule DB00150 L-Tryptophan -1.1 -2.2 1.36e+00 g/l 204.2252 79.11 56.2 21.05 3 3 3 2.54 9.4 0 2 1 true -1.06 7.38 (at 25 °C) +small molecule DB00151 L-Cysteine -2.6 -0.72 2.31e+01 g/l 121.158 63.32 28.22 11.41 2 3 3 2.35 9.05 0 0 1 true -2.49 1.71 +small molecule DB00152 Thiamine -2.1 -4.3 1.53e-02 g/l 265.355 75.91 73.4 28.14 4 4 2 15.5 5.54 1 2 1 true +small molecule DB00153 Ergocalciferol 7.59 -6 4.33e-04 g/l 396.6484 20.23 128.89 50.73 5 1 1 18.38 -1.3 0 3 1 7.3 19 to 48 hours (however, stored in fat deposits in body for prolonged periods). +small molecule DB00154 Dihomo-gamma-linolenic acid 7.24 -6.6 7.71e-05 g/l 306.4828 37.3 98.84 39.01 15 2 1 4.89 -1 0 0 6.8 +small molecule DB00155 L-Citrulline -3.3 -0.9 2.18e+01 g/l 175.1857 118.44 41.33 17.35 5 4 4 2.27 9.23 0 0 1 true -3.19 2.43 (at 25 °C) +small molecule DB00156 L-Threonine -3 0.6 4.77e+02 g/l 119.1192 83.55 26.46 11.08 2 4 3 2.21 9 0 0 1 true -2.94 5.60 +small molecule DB00157 NADH -1.4 -2.4 2.95e+00 g/l 665.441 317.62 143 57.65 11 16 8 -7 5 -2 5 0 -5.1 +small molecule DB00158 Folic Acid -0.04 -3.8 7.61e-02 g/l 441.3975 208.99 111.01 42.06 9 12 6 3.37 2.09 -2 3 0 -2.5 +small molecule DB00159 Icosapent 6.53 -6 2.89e-04 g/l 302.451 37.3 101.07 35.93 13 2 1 4.82 -1 0 0 6.1 +small molecule DB00160 L-Alanine -3 0.7 4.47e+02 g/l 89.0932 63.32 20.5 8.49 1 3 2 2.47 9.48 0 0 1 true -2.85 2.34 (at 25 °C) +small molecule DB00161 L-Valine -2.3 0.26 2.14e+02 g/l 117.1463 63.32 29.49 12.19 2 3 2 2.72 9.6 0 0 1 true -2.26 2.3 (at 13 °C) +small molecule DB00162 Vitamin A 6.38 -4.6 7.58e-03 g/l 286.4516 20.23 97.92 36.43 5 1 1 16.44 -2.2 0 1 1 true 5.68 1.9 hours +small molecule DB00163 Vitamin E 8.84 -7.8 7.04e-06 g/l 430.7061 29.46 135.37 55.29 12 2 1 10.8 -4.9 0 2 0 10 +small molecule DB00165 Pyridoxine -0.57 -1 1.61e+01 g/l 169.1778 73.58 44.11 17.11 2 4 3 9.4 5.58 0 1 1 true -0.77 15-20 days +small molecule DB00166 Lipoic Acid 2.75 -3 2.24e-01 g/l 206.326 37.3 54.37 22 5 2 1 4.52 -1 1 1 true 2.1 +small molecule DB00167 L-Isoleucine -1.7 -0.06 1.14e+02 g/l 131.1729 63.32 34.09 14.11 3 3 2 2.79 9.59 0 0 1 true -1.70 2.37 (at 0 °C) +small molecule DB00168 Aspartame -1.2 -2.6 6.52e-01 g/l 294.3031 118.72 73.22 29.58 8 5 3 3.53 8.53 0 1 1 true -0.1 At room temperature, aspartame is most stable at pH 4.3, where its half-life is nearly 300 days. At pH 7 however, its half-life is only a few days. +small molecule DB00169 Cholecalciferol 7.98 -6 3.80e-04 g/l 384.6377 20.23 123.22 49.6 6 1 1 18.38 -1.3 0 3 1 7.5 Several weeks +small molecule DB00170 Menadione 1.91 -2.5 5.04e-01 g/l 172.18 34.14 50.54 17.64 0 2 0 12.94 -7.2 0 2 1 true 2.20 +small molecule DB00171 Adenosine triphosphate -0.84 -2 4.49e+00 g/l 507.181 279.13 95.81 38.92 8 14 7 0.9 5 -3 3 0 -5.5 +small molecule DB00172 L-Proline -2.7 0.5 3.65e+02 g/l 115.1305 49.33 28.06 11.5 1 3 2 1.94 11.33 0 1 1 true -2.54 +small molecule DB00173 Adenine -0.38 -1.1 1.15e+01 g/l 135.1267 80.48 38.22 12.29 0 4 2 10.29 5.32 0 2 1 true -0.09 4.15 (at 25 °C) +small molecule DB00174 L-Asparagine -3.4 0.1 1.68e+02 g/l 132.1179 106.41 28.35 11.68 3 4 3 2 8.43 0 0 1 true -3.82 8.82 (at 18 °C) +small molecule DB00175 Pravastatin 2.23 -3.2 2.42e-01 g/l 424.5277 124.29 113.6 46.56 11 6 4 4.21 -2.7 -1 2 1 true 0.59 77 hours +small molecule DB00176 Fluvoxamine 2.89 -4.6 7.34e-03 g/l 318.3346 56.84 79.2 32.44 10 4 1 9.16 1 1 1 true 3.2 15.6 hours +small molecule DB00177 Valsartan 3.68 -4.3 2.34e-02 g/l 435.5188 112.07 134.77 47.27 10 6 2 4.37 -0.11 -1 3 1 5.8 The initial phase t1/2 α is < 1 hour while the terminal phase t1/2 β is 5-9 hours. +small molecule DB00178 Ramipril 0.92 -4 3.90e-02 g/l 416.5106 95.94 111.19 44.78 10 5 2 3.75 5.2 -1 3 1 true 2.9 Plasma concentrations of ramiprilat decline in a triphasic manner. Initial rapid decline represents distribution into tissues and has a half life of 2-4 hours. The half life of the apparent elimination phase is 9-18 hours and that of the terminal elimination phase is > 50 hours. Two elimination phases occur as a result of ramiprilat's potent binding to ACE and slow dissociation from the enzyme. The half life of ramiprilat after multiple daily doses (MDDs) is dose-dependent, ranging from 13-17 hours with 5-10 mg MDDs to 27-36 hours for 2.5 mg MDDs. +small molecule DB00179 Masoprocol 3.44 -4.3 1.36e-02 g/l 302.3649 80.92 86.62 33.63 5 4 4 9.21 -6.3 0 2 1 true 5.8 +small molecule DB00180 Flunisolide 2.2 -4.1 3.74e-02 g/l 434.4977 93.06 111.89 44.88 2 6 2 13.73 -2.9 0 5 1 true 1.1 1.8 hours +small molecule DB00181 Baclofen -0.82 -2.5 7.12e-01 g/l 213.661 63.32 54.83 21.13 4 3 2 3.89 9.79 0 1 1 true 1.3 2.5-4 hours +small molecule DB00182 Amphetamine 1.85 -1.9 1.74e+00 g/l 135.2062 26.02 43.71 16.17 2 1 1 10.01 1 1 1 true 1.76 10.1 (at 20 °C) 10 hours +small molecule DB00183 Pentagastrin 1.57 -5.4 3.09e-03 g/l 767.891 250.91 199.97 80.96 23 8 8 4 -1 3 0 1.6 10 minutes or less +small molecule DB00184 Nicotine 0.87 -0.24 9.33e+01 g/l 162.2316 16.13 49.66 18.62 1 2 0 8.86 1 2 1 true 1.17 3.1 Cotinine has a half life of 15-20 hours, while nicotine has a half life of 1-3 hours +small molecule DB00185 Cevimeline 1.46 -1.9 2.41e+00 g/l 199.313 12.47 55.92 21.89 0 2 0 8.59 1 3 1 true 1.3 5 ± 1 hours +small molecule DB00186 Lorazepam 2.98 -4.3 1.76e-02 g/l 321.158 61.69 82.7 30.33 1 3 2 10.61 -2.2 0 3 1 true 2.39 13 "Parenteral administration = 14±5 hours; +Oral administration = 2 hours. " +small molecule DB00187 Esmolol 2.02 -3.3 1.44e-01 g/l 295.374 67.79 81.05 33.68 10 4 2 14.09 9.67 1 1 1 true 1.7 Rapid distribution half-life of about 2 minutes and an elimination half-life of about 9 minutes. The acid metabolite has an elimination half-life of about 3.7 hours. +small molecule DB00188 Bortezomib 0.89 -3.9 5.32e-02 g/l 384.237 124.44 99.37 40.48 9 6 4 13.04 -0.7 0 2 1 true The mean elimination half-life of bortezomib after first dose ranged from 9 to 15 hours at doses ranging from 1.45 to 2.00 mg/m2 in patients with advanced malignancies. +small molecule DB00189 Ethchlorvynol 1.45 -3 1.43e-01 g/l 144.599 20.23 38.64 14.77 2 1 1 12.88 -3.7 0 0 1 true 1.8 Plasma half-life is approximately 10 to 20 hours, terminal half-life is 21-100 hours. +small molecule DB00190 Carbidopa -1.2 244.2444 115.81 68.77 21.81 4 6 5 3.59 5.65 -1 1 1 true -1.9 1-2 hours +small molecule DB00191 Phentermine 2.32 -2.3 7.57e-01 g/l 149.2328 26.02 48.34 17.87 2 1 1 10.25 1 1 1 true 1.90 16 to 31 hours +small molecule DB00192 Indecainide 3.24 -5.5 8.96e-04 g/l 308.4174 55.12 94.05 35.56 6 2 2 16.51 10.4 1 3 1 true 3.11 +small molecule DB00193 Tramadol 2.71 -2.5 7.50e-01 g/l 263.3752 32.7 78.27 30.45 4 3 1 13.8 9.23 1 2 1 true 2.4 9.41 Tramadol and its metabolites are excreted primarily in the urine with observed plasma half-lives of 6.3 and 7.4 hours for tramadol and M1, respectively. +small molecule DB00194 Vidarabine -1.2 -1.3 1.40e+01 g/l 267.2413 139.54 63.2 24.49 2 8 4 12.45 4.99 0 3 1 true -2.115 +small molecule DB00195 Betaxolol 3 -4 2.98e-02 g/l 307.4278 50.72 88.64 37.05 11 4 2 14.09 9.67 1 2 1 true 2.81 9.4 14-22 hours +small molecule DB00196 Fluconazole 0.58 -2.3 1.39e+00 g/l 306.2708 81.65 97.2 26.52 5 5 1 12.71 2.56 0 3 1 true 0.4 30 hours (range 20-50 hours) +small molecule DB00197 Troglitazone 4.16 -5.6 1.21e-03 g/l 441.54 84.86 120.99 47.08 5 5 2 6.61 -4.6 -1 4 1 3.6 16-34 hours +small molecule DB00198 Oseltamivir 1.3 -2.7 6.86e-01 g/l 312.4045 90.65 84.2 34.65 8 4 2 14.03 9.31 1 1 1 true 1 1 to 3 hours in most subjects after oral administration. +small molecule DB00199 Erythromycin 2.37 -3.2 4.59e-01 g/l 733.9268 193.91 186.04 78.21 7 13 5 12.44 8.38 1 3 0 3.06 8.88 (at 25 °C) 0.8 - 3 hours +small molecule DB00200 Hydroxocobalamin 2.53 -5 1.46e-02 g/l 1346.3551 1.84 8.78 3 8 0 Approximately 6 days (peak plasma concentration after 8-12 hours from oral administration) +small molecule DB00201 Caffeine -0.24 -1.2 1.10e+01 g/l 194.1906 58.44 49.83 18.95 0 3 0 -0.92 0 2 1 true -0.07 10.4 (at 40 °C) 3 to 7 hours in adults, 65 to 130 hours in neonates +small molecule DB00202 Succinylcholine -2.5 -5.7 7.57e-04 g/l 290.399 52.6 100.94 33.15 11 2 0 -6.8 2 0 1 true +small molecule DB00203 Sildenafil 2.35 -3 4.33e-01 g/l 474.576 109.13 139.44 51.18 6 8 1 7.27 5.97 0 4 1 true 1.9 4 hours +small molecule DB00204 Dofetilide 2.17 -4.3 1.98e-02 g/l 441.565 104.81 113.27 46.03 9 6 2 10.15 8.99 1 2 1 true 2.1 10 hours +small molecule DB00205 Pyrimethamine 2.62 -3.1 1.79e-01 g/l 248.711 77.82 71.54 25.79 2 4 2 17.22 7.77 1 2 1 true 2.69 7.34 (at 20 °C) 96 hours +small molecule DB00206 Reserpine 4.05 -4.7 1.13e-02 g/l 608.6787 117.78 161.42 66.05 10 8 1 16.29 7.56 1 6 1 3.2 6.6 +small molecule DB00207 Azithromycin 3.03 -3.2 5.14e-01 g/l 748.9845 180.08 194.11 83.11 7 13 5 12.43 9.57 2 3 0 4.02 8.74 (at 25 °C) 68 hours +small molecule DB00208 Ticlopidine 4.25 -4.1 2.19e-02 g/l 263.786 3.24 74.33 27.99 2 1 0 7.31 1 3 1 true 2.9 Half-life following a single 250-mg dose is approximately 7.9 hours in subjects 20 to 43 years of age and 12.6 hours in subjects 65 to 76 years of age. With repeated dosing (250 mg twice a day), half-life is about 4 days in subjects 20 to 43 years of age and about 5 days in subjects 65 to 76 years of age. +small molecule DB00209 Trospium 2.86 -6.8 6.68e-05 g/l 392.5106 46.53 124.04 43.18 5 2 1 11.05 -4.5 1 5 1 true 20 hours +small molecule DB00210 Adapalene 6.06 -8 4.01e-06 g/l 412.5201 46.53 122.07 47.65 4 3 1 3.99 -4.8 -1 6 1 8.6 +small molecule DB00211 Midodrine -0.49 -1.8 4.45e+00 g/l 254.2823 93.81 66.22 26.65 6 5 3 13.77 8.14 1 1 1 true -0.5 7.8 The plasma levels of the prodrug peak after about half an hour, and decline with a half-life of approximately 25 minutes, while the metabolite reaches peak blood concentrations about 1 to 2 hours after a dose of midodrine and has a half-life of about 3 to 4 hours. +small molecule DB00212 Remikiren 2.42 -4.5 2.13e-02 g/l 630.838 161.48 169.6 68.67 16 7 5 12.32 6.74 0 4 0 3.9 +small molecule DB00213 Pantoprazole 2.11 -2.9 4.95e-01 g/l 383.37 86.33 90.05 35.17 7 6 1 9.15 3.55 0 3 1 true 0.5 1 hour +small molecule DB00214 Torasemide 1.76 -3.8 5.96e-02 g/l 348.42 100.19 91.89 36.15 4 5 3 5.92 4.2 -1 2 1 true 2.3 7.1 3.5 hours +small molecule DB00215 Citalopram 3.58 -4.7 5.88e-03 g/l 324.3919 36.26 94.02 35.4 5 3 0 9.78 1 3 1 true 3.5 35 hours +small molecule DB00216 Eletriptan 3.84 -5.5 1.18e-03 g/l 382.519 53.17 110.94 42.99 6 3 1 17.11 8.37 1 4 1 true 3.9 The terminal elimination half-life of eletriptan is approximately 4 hours. +small molecule DB00217 Bethanidine 1.41 -2 1.58e+00 g/l 177.2462 36.42 54.5 20.43 2 3 2 12.41 1 1 1 true 0.49 9 hours (range 7 to 11 hours) +small molecule DB00218 Moxifloxacin 0.01 -3.4 1.68e-01 g/l 401.4314 82.11 106.22 41.24 4 7 2 5.69 9.42 0 5 1 true 2.9 11.5-15.6 hours (single dose, oral) +small molecule DB00219 Oxyphenonium 0.2 -6.5 1.36e-04 g/l 348.4996 46.53 112.61 40.65 9 2 1 11.53 -4.3 1 2 1 true 0.17 +small molecule DB00220 Nelfinavir 4.61 -5.5 1.91e-03 g/l 567.782 101.9 162.67 63.8 10 5 4 9.32 8.18 1 4 1 6 3.5 - 5 hours +small molecule DB00221 Isoetarine 0.63 -1.9 3.18e+00 g/l 239.3107 72.72 67.34 26.39 5 4 4 10.01 9.01 1 1 1 true 2.2 +small molecule DB00222 Glimepiride 2.82 -4.1 3.84e-02 g/l 490.616 124.68 129.8 53.86 6 5 3 4.32 -3.7 -1 3 1 true 3.5 Approximately 5 hours following single dose. +small molecule DB00223 Diflorasone 1.91 -3.7 8.53e-02 g/l 410.4515 94.83 102.32 40.95 2 5 3 12.42 -3.3 0 4 1 true 2.1 +small molecule DB00224 Indinavir 3.26 -4.1 4.82e-02 g/l 613.7895 118.03 175.89 68.63 12 7 4 13.19 7.37 1 5 0 2.9 1.8 (± 0.4) hours +small molecule DB00225 Gadodiamide -6.9 591.67 188.31 132.4 39.34 16 11 2 2.36 8.97 -2 0 0 Two-compartment model with mean distribution and elimination half-lives (reported as mean ± SD) of 3.7 ± 2.7 minutes and 77.8 ± 16 minutes, respectively. +small molecule DB00226 Guanadrel 0.03 -2 1.93e+00 g/l 213.2768 82.86 56.54 23.23 2 5 2 19.85 12.56 1 2 1 true 0.6 10 hours +small molecule DB00227 Lovastatin 4.11 -4.2 2.43e-02 g/l 404.5396 72.83 113.18 46.11 7 3 1 14.91 -2.8 0 3 1 true 4.26 5.3 hours +small molecule DB00228 Enflurane 2.24 -1.7 3.90e+00 g/l 184.492 9.23 23.07 9.74 3 1 0 -5 0 0 1 true 2.10 +small molecule DB00229 Cefotiam -0.33 -2.6 1.29e+00 g/l 525.628 172.46 142.34 49.87 10 10 3 2.79 8.36 0 4 1 -2.1 Approximately 1 hour. +small molecule DB00230 Pregabalin -1.4 -1.1 1.13e+01 g/l 159.2261 63.32 43.68 18.08 5 3 2 4.8 10.23 0 0 1 true -1.35 4.2 and 10.6 6.3 hours +small molecule DB00231 Temazepam 2.16 -3.8 5.34e-02 g/l 300.74 52.9 81.01 30.32 1 3 1 10.68 -1.4 0 3 1 true 2.19 10-20 hours +small molecule DB00232 Methyclothiazide 0.93 -2.6 8.24e-01 g/l 360.237 109.57 77.28 31.65 2 5 2 9.29 -3.4 0 2 1 true 1.42 9.4 +small molecule DB00233 Aminosalicylic Acid 0.62 -1.1 1.18e+01 g/l 153.1354 83.55 40 14.29 1 4 3 3.68 2.19 -1 1 1 true 0.89 2.05 (at 25 °C) +small molecule DB00234 Reboxetine 3.06 -4.2 2.23e-02 g/l 313.3908 39.72 89.48 34.17 6 4 1 7.91 1 3 1 true 3.1 12.5 hours +small molecule DB00235 Milrinone 1.04 -3 2.09e-01 g/l 211.2194 65.78 61.14 21.46 1 3 1 7.54 4.82 0 2 1 true 0.4 2.3 hours +small molecule DB00236 Pipobroman 1.09 -2.2 2.24e+00 g/l 356.054 40.62 69.45 28.44 4 2 0 -0.72 0 1 1 true 0.42 +small molecule DB00237 Butabarbital 1.7 -2.2 1.39e+00 g/l 212.2456 75.27 53.4 21.41 3 3 2 8.48 0 1 1 true 1.65 +small molecule DB00238 Nevirapine 1.75 -3.4 1.05e-01 g/l 266.2979 58.12 77.48 27.8 1 4 1 10.37 5.06 0 4 1 true 2.5 45 hours +small molecule DB00239 Oxiconazole 5.28 -5.3 1.91e-03 g/l 429.127 39.41 105.95 40.01 6 3 0 6.74 0 3 1 +small molecule DB00240 Alclometasone 2.11 -3.5 1.37e-01 g/l 408.916 94.83 107.61 42.62 2 5 3 12.45 -2.9 0 4 1 true 2.7 +small molecule DB00241 Butalbital 1.47 -2 2.23e+00 g/l 224.2563 75.27 58.05 22.42 4 3 2 8.48 0 1 1 true 1.7 35 hours +small molecule DB00242 Cladribine -0.12 -1.6 6.35e+00 g/l 285.687 119.31 67.18 25.93 2 7 3 13.89 1.33 0 3 1 true -0.1 5.4 hours +small molecule DB00243 Ranolazine 2.08 -3.6 1.10e-01 g/l 427.5365 74.27 123.46 47.22 9 6 2 13.6 7.17 1 3 1 true 1.6 7 hours +small molecule DB00244 Mesalazine 0.75 -1.1 1.22e+01 g/l 153.1354 83.55 40 14.26 1 4 3 2.02 5.87 -1 1 1 true 1.2 The mean elimination half-life was 5 hours for 5-ASA and six hours for N-acetyl-5-ASA following the initial dose. At steady state, the mean elimination half-life was seven hours for both 5-ASA and N-acetyl-5-ASA. +small molecule DB00245 Benzatropine 4.47 -5.4 1.21e-03 g/l 307.4293 12.47 94.24 35.42 4 2 0 9.54 1 4 1 true 4.3 +small molecule DB00246 Ziprasidone 4.64 -4.8 7.18e-03 g/l 412.936 48.47 116.72 44.96 4 4 1 13.18 7.09 1 5 1 true 3.8 7 hours +small molecule DB00247 Methysergide 2.22 -3.2 2.24e-01 g/l 353.458 57.5 104.47 40.41 4 3 2 15.01 7.85 1 4 1 true 1.5 +small molecule DB00248 Cabergoline 2.97 -3.9 6.40e-02 g/l 451.6043 71.68 133.5 52.5 8 4 2 15.25 9.32 2 4 1 true 2.6 The elimination half-life is estimated from urinary data of 12 healthy subjects to range between 63 to 69 hours. +small molecule DB00249 Idoxuridine -0.7 -1.2 2.34e+01 g/l 354.0985 99.1 64.4 26.06 2 5 3 8.06 -3 0 2 1 true -0.96 +small molecule DB00250 Dapsone 1.19 -2.9 2.84e-01 g/l 248.301 86.18 68.99 25.05 2 4 2 2.39 0 2 1 true 0.97 2.41 28 hours (range 10-50 hours) +small molecule DB00251 Terconazole 4.58 -4.7 1.16e-02 g/l 532.462 64.88 153.19 56.15 8 7 0 8.41 1 5 0 4.5 6.9 hours (range 4.0-11.3) +small molecule DB00252 Phenytoin 2.26 -3.5 7.11e-02 g/l 252.268 58.2 70.18 25.48 2 2 2 9.47 -9 0 3 1 true 2.47 8.33 22 hours (range of 7 to 42 hours) +small molecule DB00253 Medrysone 3.06 -4 3.37e-02 g/l 344.4877 54.37 98.85 39.92 1 3 1 19.14 -0.26 0 4 1 true 3.2 +small molecule DB00254 Doxycycline -0.72 -2.9 6.30e-01 g/l 444.4346 181.62 113.89 42.88 2 9 6 -2.2 7.75 -1 4 1 -0.02 18-22 hours +small molecule DB00255 Diethylstilbestrol 4.62 -4.4 1.09e-02 g/l 268.3502 40.46 83.24 30.69 4 2 2 9.13 -6 0 2 1 5.07 +small molecule DB00256 Lymecycline -0.27 -2.7 1.31e+00 g/l 602.6328 242.98 154.51 62.88 10 13 9 0.4 9.5 0 4 0 0.3 +small molecule DB00257 Clotrimazole 5.48 -5.4 1.47e-03 g/l 344.837 17.82 103.76 36.25 4 1 0 6.62 0 4 1 6.1 2 hours +small molecule DB00258 Calcium Acetate 0.24 -0.03 1.47e+02 g/l 158.166 40.13 23.48 4.96 0 2 0 4.54 -1 0 1 true +small molecule DB00259 Sulfanilamide -0.16 -1.2 1.04e+01 g/l 172.205 86.18 42.92 16.25 1 3 2 10.99 2.27 0 1 1 true -0.62 10.6 (at 20 °C) +small molecule DB00260 Cycloserine -2.3 0.93 8.77e+02 g/l 102.0919 64.35 21.85 8.87 0 3 2 4.21 8.36 0 1 1 true -0.9 Half-life in patients with normal renal function is 10 hours, and is prolonged in patients with impaired renal function. +small molecule DB00261 Anagrelide 1.95 -3 2.79e-01 g/l 256.088 44.7 63.25 23.61 0 3 1 12.55 3.62 0 3 1 true 2.4 At fasting and at a dose of 0.5 mg of anagrelide, the plasma half-life is 1.3 hours. +small molecule DB00262 Carmustine 1.24 -2.1 1.53e+00 g/l 214.05 61.77 46.98 18.8 5 2 1 11.96 -5.3 0 0 1 true 1.53 15-30 minutes +small molecule DB00263 Sulfisoxazole 1.14 -2.9 3.13e-01 g/l 267.304 98.22 67.92 26.93 2 4 2 5.8 2.17 -1 2 1 true 1.01 5 +small molecule DB00264 Metoprolol 1.8 -2.8 4.02e-01 g/l 267.3639 50.72 76.7 31.9 9 4 2 14.09 9.67 1 1 1 true 1.88 3-7 hours +small molecule DB00265 Crotamiton 2.7 -2.8 3.53e-01 g/l 203.2802 20.31 64.15 23.07 3 1 0 -0.6 0 1 1 true 2.9 +small molecule DB00266 Dicoumarol 1.54 -3.7 6.62e-02 g/l 336.295 93.06 89.19 32.32 2 4 2 -12 -3.1 -1 4 1 true 2.07 +small molecule DB00267 Cefmenoxime -0.13 -3.1 4.46e-01 g/l 511.558 190.81 133.51 47.04 8 11 3 3.04 4.14 -1 4 0 -1.3 1 hour +small molecule DB00268 Ropinirole 3.16 -2.9 3.53e-01 g/l 260.3746 32.34 81.43 31.19 7 2 1 13.24 10.17 1 2 1 true 2.70 6 hours +small molecule DB00269 Chlorotrianisene 5.95 -6.3 1.99e-04 g/l 380.864 27.69 119.17 41.6 6 3 0 -4.4 0 3 1 6.4 +small molecule DB00270 Isradipine 3 -3.2 2.28e-01 g/l 371.3871 103.55 100.08 37.39 6 5 1 5.33 0 3 1 true 4.28 8 hours +small molecule DB00271 Diatrizoate 2.27 -3.8 1.07e-01 g/l 613.9136 95.5 103.13 38.43 3 4 3 2.17 -4.2 -1 1 1 3.3 +small molecule DB00272 Betazole -0.64 0.15 1.56e+02 g/l 111.1451 54.7 32.96 11.96 2 2 2 14.52 9.79 1 1 1 true 0.1 +small molecule DB00273 Topiramate 1.29 -1.7 6.80e+00 g/l 339.362 115.54 72.3 32.42 3 8 1 11.09 -3.7 0 3 1 true -0.7 19 to 23 hours. The mean elimination half-life was 31 hours following repeat administration of the extended-release formulation. +small molecule DB00274 Cefmetazole -0.38 -2.3 2.16e+00 g/l 471.534 163.33 124.57 44.5 9 9 2 3.38 -1.7 -1 3 1 true -0.60 1.50 ±0.14 hours +small molecule DB00275 Olmesartan 2.98 -4.6 1.05e-02 g/l 446.5016 129.81 137.32 47.46 8 7 3 0.91 5.57 -2 4 1 true 5.9 The half life is approximately 13 hours. +small molecule DB00276 Amsacrine 4.66 -5.1 3.17e-03 g/l 393.459 80.32 107.69 41.65 4 5 2 10.82 8.44 1 4 1 true 3.8 8-9 hours +small molecule DB00277 Theophylline -0.26 -0.9 2.29e+01 g/l 180.164 69.3 44.93 16.86 0 3 1 7.82 -0.78 0 2 1 true -0.02 8.81 8 hours +small molecule DB00278 Argatroban 0.19 -3.4 2.21e-01 g/l 508.634 180.21 133.54 53.9 8 9 5 3.07 10.91 0 3 1 1 39 and 51 minutes +small molecule DB00279 Liothyronine 0.82 -4.5 1.95e-02 g/l 650.9735 92.78 113.43 43.92 5 4 3 0.3 9.48 0 2 1 2.9 2.5 days +small molecule DB00280 Disopyramide 3.21 -3.8 4.93e-02 g/l 339.4745 59.22 102.3 38.82 8 3 1 16.19 10.42 1 2 1 true 2.58 6.7 hours (range 4-10 hours) +small molecule DB00281 Lidocaine 1.81 -2.6 5.93e-01 g/l 234.3373 32.34 73.93 27.77 5 2 1 13.78 7.75 1 1 1 true 2.44 8.01 109 minutes +small molecule DB00282 Pamidronate -1.4 -1.2 1.58e+01 g/l 235.0695 161.31 42.62 17.34 4 8 6 0.67 9.86 -1 0 1 -4.7 The mean ± SD elimination half-life is 28 ± 7 hours +small molecule DB00283 Clemastine 5.29 -5.9 4.05e-04 g/l 343.89 12.47 101.65 39.06 6 2 0 9.55 1 3 1 true 5.2 +small molecule DB00284 Acarbose -2.7 -0.64 1.48e+02 g/l 645.6048 321.17 137.6 62.39 9 19 14 11.23 7.03 1 4 0 -6.8 Healthy volunteers = 2 hours +small molecule DB00285 Venlafaxine 2.69 -3.1 2.30e-01 g/l 277.4018 32.7 83.02 32.33 5 3 1 14.42 8.91 1 2 1 true 5 hours +small molecule DB00286 Conjugated Estrogens 2.75 -4.9 4.50e-03 g/l 372.411 83.5 87.95 36.47 2 4 0 -1.7 -7.5 -1 4 1 true 7.4 hours +small molecule DB00287 Travoprost 4.02 -4.8 7.59e-03 g/l 500.5477 96.22 127.86 51.61 14 5 3 13.95 -2.9 0 2 0 4.6 Terminal elimination half-life of travoprost free acid is 45 minutes. +small molecule DB00288 Amcinonide 3.16 -4.8 7.74e-03 g/l 502.5717 99.13 127.88 52.23 4 6 1 13.63 -3.4 0 6 1 2.3 +small molecule DB00289 Atomoxetine 3.95 -4.8 3.90e-03 g/l 255.3547 21.26 79.44 29.79 6 2 1 9.8 1 2 1 true 3.9 5 hours +small molecule DB00290 Bleomycin -0.52 -4.7 2.82e-02 g/l 1415.552 627.07 344.16 142.03 36 28 20 11.34 7.67 2 6 0 115 minutes +small molecule DB00291 Chlorambucil 3.81 -3.6 7.73e-02 g/l 304.212 40.54 79.68 31.98 9 3 1 4.46 1.72 -1 1 1 true 1.70 5.75 1.5 hours +small molecule DB00292 Etomidate 2.66 -2.7 4.77e-01 g/l 244.289 44.12 69.59 26.43 5 2 0 4.54 0 2 1 true 3.05 75 minutes. +small molecule DB00293 Raltitrexed 1.65 -4.4 1.81e-02 g/l 458.488 148.4 117.39 45.55 9 9 4 3.72 -0.46 -2 3 1 true -1.2 198 hours +small molecule DB00294 Etonogestrel 3.19 -4.6 7.37e-03 g/l 324.4565 37.3 96.35 37.77 1 2 1 17.99 -1.5 0 4 1 true 3.4 25 hours +small molecule DB00295 Morphine 0.99 -1.4 1.02e+01 g/l 285.3377 52.93 80.12 29.95 0 4 2 10.26 9.12 1 5 1 true 0.89 8.21 (at 25 °C) 2-4 hours +small molecule DB00296 Ropivacaine 2.91 -3 2.53e-01 g/l 274.4011 32.34 85.59 32.67 4 2 1 13.62 7.82 1 2 1 true 2.90 8.07 Approximately 4.2 hours. +small molecule DB00297 Bupivacaine 3.31 -3.5 9.77e-02 g/l 288.4277 32.34 90.19 34.19 5 2 1 13.62 8 1 2 1 true 3.41 8.1 2.7 hours in adults and 8.1 hours in neonates +small molecule DB00298 Dapiprazole 2.78 -2.6 7.51e-01 g/l 325.4512 37.19 100.22 38.23 4 4 0 7.67 1 4 1 true 2.3 +small molecule DB00299 Penciclovir -0.86 -1.5 7.45e+00 g/l 253.2578 125.76 64.59 25.11 5 7 4 8.01 2.84 0 2 1 true -1.1 2 hours +small molecule DB00300 Tenofovir -1.5 -2.2 1.87e+00 g/l 287.2123 136.38 67.53 25.54 5 8 3 1.35 5.12 -1 2 1 true 1.25 When a single oral dose is given, the terminal elimination half-life is approximately 17 hours. +small molecule DB00301 Flucloxacillin 2.69 -3.9 5.45e-02 g/l 453.872 112.74 106.85 41.69 3 5 2 3.75 -0.93 -1 4 1 true 2.58 0.75–1 hour +small molecule DB00302 Tranexamic Acid -1.4 -0.94 1.82e+01 g/l 157.2102 63.32 41.9 17.28 2 3 2 4.56 10.22 0 1 1 true 0.3 Biological half-life in the joint fluid is about 3 hours. +small molecule DB00303 Ertapenem -0.2 -3.2 2.86e-01 g/l 475.515 156.27 121.8 48.77 7 8 5 3.37 9.03 -1 4 1 true 0.3 The mean plasma half-life is approximately 4 hours. +small molecule DB00304 Desogestrel 4.3 -5 3.01e-03 g/l 310.473 20.23 95.73 37.54 1 1 1 17.99 -1.5 0 4 1 true 4 27.8±7.2 hours +small molecule DB00305 Mitomycin -0.55 -1.5 1.01e+01 g/l 334.3272 146.89 83.27 32.77 4 7 3 -0.3 6.8 0 4 1 true -0.40 10.9 8-48 min +small molecule DB00306 Talbutal 1.87 -2 2.46e+00 g/l 224.2563 75.27 58.05 22.48 4 3 2 8.48 0 1 1 true 1.47 7.79 (at 25 °C) +small molecule DB00307 Bexarotene 6.86 -6.4 1.49e-04 g/l 348.4779 37.3 117.12 40.89 3 2 1 4.07 -1 3 1 6.9 7 hours +small molecule DB00308 Ibutilide 4.72 -4.9 4.73e-03 g/l 384.576 69.64 109.18 46.45 13 4 2 9.72 10.4 1 1 1 true 4.6 6 hours (ranges from 2-12 hours) +small molecule DB00309 Vindesine 3.53 -4 7.00e-02 g/l 753.9261 164.82 210.32 82.58 7 9 5 11.34 8.68 2 9 1 2.9 24 hours. +small molecule DB00310 Chlorthalidone 1.27 -3.8 5.28e-02 g/l 338.766 109.49 81.3 31.23 2 4 3 8.58 -2.6 0 3 1 true 0.85 40 hours +small molecule DB00311 Ethoxzolamide 1.87 -2.6 6.88e-01 g/l 258.317 82.28 59.97 25.27 3 4 1 7.51 -1.9 0 2 1 true 2.01 2.5-5.5 hours +small molecule DB00312 Pentobarbital 2.16 -2.4 8.64e-01 g/l 226.2722 75.27 58 23.41 4 3 2 8.48 0 1 1 true 2.10 8.11 (at 25 °C) 5 to 50 hours (dose dependent) +small molecule DB00313 Valproic Acid 2.54 -1.8 2.36e+00 g/l 144.2114 37.3 40.25 17 5 2 1 5.14 -1 0 1 true 2.75 4.8 9-16 hours (following oral administration of 250 mg to 1000 mg) +small molecule DB00314 Capreomycin -11 1321.4123 378.42 162.2 66.56 19 14 14 10.62 10.3 4 4 0 -9.609 +small molecule DB00315 Zolmitriptan 2.25 -3.2 1.90e-01 g/l 287.3568 57.36 82.44 31.65 5 2 2 13 9.55 1 3 1 true 1.6 The mean elimination half-life of zolmitriptan and of the active N-desmethyl metabolite is 3 hours. +small molecule DB00316 Acetaminophen 0.51 -1.6 4.15e+00 g/l 151.1626 49.33 42.9 15.52 1 2 2 9.46 -4.4 0 1 1 true 0.46 9.38 1 to 4 hours +small molecule DB00317 Gefitinib 4.02 -4.2 2.70e-02 g/l 446.902 68.74 117.51 46.11 8 7 1 16.11 6.85 0 4 1 true 3.2 5.4 and 7.2 48 hours [IV administration] +small molecule DB00318 Codeine 1.2 -2.7 5.77e-01 g/l 299.3642 41.93 84.6 31.95 1 4 1 13.78 9.19 1 5 1 true 1.19 8.21 (at 25 °C) Plasma half-lives of codeine and its metabolites have been reported to be approximately 3 hours. +small molecule DB00319 Piperacillin 0.67 -3.6 1.19e-01 g/l 517.555 156.43 126.3 51.77 6 7 3 3.49 -4.3 -1 4 1 0.3 36-72 minutes +small molecule DB00320 Dihydroergotamine 3.04 -3.4 2.29e-01 g/l 583.6774 118.21 159.39 63.3 4 6 3 9.71 8.39 1 8 1 2 9 hours +small molecule DB00321 Amitriptyline 5.1 -4.8 4.50e-03 g/l 277.4033 3.24 101.51 33.74 3 1 0 9.76 1 3 1 true 4.92 9.4 10 to 50 hours, with an average of 15 hours +small molecule DB00322 Floxuridine -1.1 -0.78 4.08e+01 g/l 246.1924 99.1 51.26 20.78 2 5 3 7.68 -3 0 2 1 true -1.16 7.44 +small molecule DB00323 Tolcapone 2.63 -3.7 5.69e-02 g/l 273.2408 103.35 72.96 26.44 3 5 2 5.17 -6.4 -1 2 1 true 4 2-3.5 hours +small molecule DB00324 Fluorometholone 2.34 -4.4 1.66e-02 g/l 376.4617 74.6 100.87 40.05 1 4 2 12.65 -3.4 0 4 1 true 2.00 +small molecule DB00325 Nitroprusside 0.071 215.938 148.38 39.44 16.52 1 6 0 -3.3 -2 0 1 true Approximately 2 minutes +small molecule DB00326 Calcium Gluceptate -1.9 -1.1 3.98e+01 g/l 490.425 161.51 55.07 19.35 12 8 6 3.38 -3 -1 0 0 +small molecule DB00327 Hydromorphone 1.69 -1.8 4.39e+00 g/l 285.3377 49.77 78.26 30.02 0 4 1 10.11 8.59 1 5 1 true 0.9 2.6 hours (oral); 18.6 hours for sustained release Palladone +small molecule DB00328 Indomethacin 4.25 -5.2 2.40e-03 g/l 357.788 68.53 94.81 36.64 4 4 1 3.8 -2.3 -1 3 1 true 4.27 4.5 4.5 hours +small molecule DB00330 Ethambutol -0.12 -1.4 7.58e+00 g/l 204.3098 64.52 57.89 24.47 9 4 4 14.82 9.55 1 0 1 true -0.3 In patients with normal renal function, 3 to 4 hours. In patients with impaired renal function, up to 8 hours. +small molecule DB00331 Metformin -1.8 -2 1.38e+00 g/l 129.1636 88.99 56.64 13.43 0 5 4 12.33 2 0 1 true -0.5 12.4 6.2 hours. Duration of action is 8-12 hours. +small molecule DB00332 Ipratropium bromide 0.21 -5.8 7.01e-04 g/l 412.361 46.53 105.9 37.43 6 2 1 15.15 -2.7 1 3 1 true 2-4 hours after administration orally, IV or by oral inhalation (radiolabeled ipratropium bromide assay measures parent drug and its metabolites). Using a radioreceptor assay that measures only unchanged ipratropium bromide, the initial distribution-phase half-life (t1/2 α) and terminal elimination-phase half-life (t1/2 β) were 0.07 and 1.6 hours, respectively, following a single 2 mg IV dose of the drug in healthy adults. +small molecule DB00333 Methadone 4.14 -4.7 5.90e-03 g/l 309.4452 20.31 97.27 36.29 7 2 0 18.78 9.12 1 2 1 3.93 8.94 (at 25 °C) 24-36 hours +small molecule DB00334 Olanzapine 3.61 -3.5 9.42e-02 g/l 312.432 30.87 93.87 35.37 0 4 1 14.17 7.24 1 4 1 true 2 21 to 54 hours +small molecule DB00335 Atenolol 0.57 -2.8 4.29e-01 g/l 266.3361 84.58 73.51 29.98 8 4 3 14.08 9.67 1 1 1 true 0.16 9.6 6-7 hours +small molecule DB00336 Nitrofural 0.23 -2.9 2.68e-01 g/l 198.1362 126.44 45.21 16.92 3 4 2 11.79 -2 0 1 1 true 0.23 10 5 hours +small molecule DB00337 Pimecrolimus 4.36 -5.7 1.52e-03 g/l 810.453 158.13 214.03 87.87 6 10 2 9.96 -2.9 0 4 0 4.4 +small molecule DB00338 Omeprazole 1.66 -3 3.59e-01 g/l 345.416 77.1 93.66 37.45 5 5 1 9.29 4.77 0 3 1 true 2.23 "0.5-1 hour (healthy subjects, delayed-release capsule); +3 hours (hepatic impairment) " +small molecule DB00339 Pyrazinamide -0.71 -0.12 9.37e+01 g/l 123.1127 68.87 30.45 11.13 1 3 1 13.06 -0.68 0 1 1 true -0.60 -0.5 9-10 hours (normal conditions) +small molecule DB00340 Metixene 5.51 -6.5 1.02e-04 g/l 309.468 3.24 97.17 35.67 2 1 0 9.34 1 4 1 4.7 +small molecule DB00341 Cetirizine 2.98 -3.8 6.58e-02 g/l 388.888 53.01 106.87 41.88 8 5 1 3.6 7.79 0 3 1 true 2.8 8.3 hours +small molecule DB00342 Terfenadine 5.89 -6 4.58e-04 g/l 471.6734 43.7 146.27 56.45 9 3 2 13.2 9.02 1 4 1 7.1 3.5 hours +small molecule DB00343 Diltiazem 3.09 -4.4 1.68e-02 g/l 414.518 59.08 114.37 43.65 7 4 0 12.86 8.18 1 3 1 true 2.8 3.0 - 4.5 hours +small molecule DB00344 Protriptyline 4.65 -6.1 2.31e-04 g/l 263.3767 12.03 87.3 31.6 4 1 1 10.54 1 3 1 true 4.7 +small molecule DB00345 Aminohippurate 0 -1.8 3.13e+00 g/l 194.1873 92.42 50.82 19.13 3 4 3 2.7 4.24 -1 1 1 true -2.2 3.83 +small molecule DB00346 Alfuzosin 2.02 -3.1 2.82e-01 g/l 389.4488 111.83 107.11 42.71 8 8 2 14.64 7.3 1 3 1 true 1.4 10 hours +small molecule DB00347 Trimethadione 0.07 0.17 2.12e+02 g/l 143.1406 46.61 33.2 13.59 0 2 0 0 1 1 true 0 +small molecule DB00348 Nitisinone 2.06 -4.6 8.11e-03 g/l 329.2281 97.03 72.35 26.74 4 5 0 2.71 -7.3 -1 2 1 true 1.6 ~54 hours +small molecule DB00349 Clobazam 2.14 -3.3 1.64e-01 g/l 300.74 40.62 80.3 30.07 1 2 0 4.07 -6.7 -1 3 1 true 2.12 The mean elimination half life of an oral dose of clobazam 40 mg is 32 hours. It's main metabolite, norclobazam, as a half life of 57 hours. The half life in adult patients with epilepsy are higher than those that are healthy. +small molecule DB00350 Minoxidil 1.24 -1 1.99e+01 g/l 209.2483 93.63 60.74 21.93 1 5 2 14.22 4.34 0 2 1 true 1.24 4.61 4.2 hours +small molecule DB00351 Megestrol acetate 2.99 -5 3.38e-03 g/l 370.4819 60.44 104.37 41.33 3 3 0 17.83 -4.8 0 4 1 true 3.2 34 hours +small molecule DB00352 Tioguanine -0.36 -2.3 8.34e-01 g/l 167.192 79.09 46.89 15.65 0 4 3 10.53 3.7 0 2 1 true -0.07 When the compound was given in singles doses of 65 to 300 mg/m^2, the median plasma half-disappearance time was 80 minutes (range 25-240 minutes) +small molecule DB00353 Methylergometrine 1.74 -3.2 2.04e-01 g/l 339.4314 68.36 99.58 38.73 4 3 3 15 7.93 1 4 1 true 1.2 3.39 hours +small molecule DB00354 Buclizine 6.16 -6.2 2.46e-04 g/l 433.028 6.48 133.02 50.93 6 2 0 8.04 1 4 1 7.1 +small molecule DB00355 Aztreonam 0.04 -4.1 4.29e-02 g/l 435.433 206.03 102.09 39.94 6 10 3 -1.9 4.14 -2 2 1 true The serum half-life of aztreonam averaged 1.7 hours (1.5 to 2.0) in subjects with normal renal function, independent of the dose. In elderly patients and in patients with impaired renal function, the mean serum half-life of aztreonam increased (4.7 to 6 hours and 2.1 hours, respectively). +small molecule DB00356 Chlorzoxazone 2.09 -1.8 2.96e+00 g/l 169.565 38.33 41.07 14.94 0 2 1 9.39 -2.2 0 2 1 true 1.6 +small molecule DB00357 Aminoglutethimide 1.49 -2.8 3.71e-01 g/l 232.2783 72.19 65.35 24.69 2 3 2 11.69 4.28 0 2 1 true 1.3 12.5 ± 1.6 hours +small molecule DB00358 Mefloquine 3.1 -4 3.80e-02 g/l 378.3122 45.15 82.58 31.73 4 3 2 13.79 9.46 1 3 1 true 3.9 2 to 4 weeks +small molecule DB00359 Sulfadiazine 0.25 -2.6 6.01e-01 g/l 250.277 97.97 64.2 24.39 2 5 2 6.99 2.01 -1 2 1 true -0.09 6.36 +small molecule DB00360 Tetrahydrobiopterin -1.7 -2 2.21e+00 g/l 241.2471 132 68.43 23.4 2 8 6 10.01 3.58 0 2 1 -1.7 +small molecule DB00361 Vinorelbine 4.39 -4.8 1.22e-02 g/l 778.9323 133.87 216.99 84.7 10 8 2 10.87 8.72 2 9 1 4 27.7-43.6 hours +small molecule DB00362 Anidulafungin 1.87 -4.3 5.64e-02 g/l 1140.2369 377.42 292.29 122.38 14 17 14 9.46 -3.5 0 7 0 2.9 40-50 hours +small molecule DB00363 Clozapine 3.67 -3.2 1.86e-01 g/l 326.823 30.87 97.36 35.77 0 4 1 15.9 7.35 1 4 1 true 3.23 7.5 8 hours (range 4-12 hours) +small molecule DB00364 Sucralfate 0.98 -3.3 7.14e-01 g/l 1448.682 772.17 175.09 105.22 36 35 16 13.53 -3 0 2 0 Not known. +small molecule DB00365 Grepafloxacin -0.12 -2.8 6.32e-01 g/l 359.3947 72.88 97.4 37.69 3 6 2 5.88 8.77 0 4 1 true 2.9 15 ± 3 hours +small molecule DB00366 Doxylamine 2.9 -2.7 5.41e-01 g/l 270.3694 25.36 82.24 31.09 6 3 0 8.87 1 2 1 true 2.5 10 hours +small molecule DB00367 Levonorgestrel 3.25 -4.7 5.83e-03 g/l 312.4458 37.3 92.03 36.73 1 2 1 17.91 -1.5 0 4 1 true 3.8 +small molecule DB00368 Norepinephrine -1.4 -1.1 1.25e+01 g/l 169.1778 86.71 44.46 16.96 2 4 4 9.5 8.85 1 1 1 true -1.24 8.58 +small molecule DB00369 Cidofovir -2.1 -1.4 1.15e+01 g/l 279.187 145.68 60.43 24.44 6 8 4 1.19 2.15 -1 1 1 true -3.9 2.4 to 3.2 hours +small molecule DB00370 Mirtazapine 2.9 -2.4 1.10e+00 g/l 265.3529 19.37 82.66 30.35 0 3 0 6.67 0 4 1 true 2.9 20-40 hours +small molecule DB00371 Meprobamate 1.06 -1.9 2.47e+00 g/l 218.2502 104.64 53.04 22.65 8 2 2 15.17 0 0 1 true 0.70 Plasma half-life is about 10 hours. +small molecule DB00372 Thiethylperazine 5.12 -4.9 4.87e-03 g/l 399.616 9.72 122.56 46.53 6 3 0 8.4 1 4 1 true 5.41 +small molecule DB00373 Timolol 1.44 -3.1 2.69e-01 g/l 316.42 79.74 83.92 33.99 7 7 2 14.08 9.76 1 2 1 true 1.83 9.21 2.5-5 hours +small molecule DB00374 Treprostinil 3.53 -4.7 7.31e-03 g/l 390.5131 86.99 108 45.74 10 5 3 3.76 -1.3 -1 3 1 true 4.1 Terminal elimination half-life is approximately 2 to 4 hours. Plasma half-life is 34 and 85 minutes for intravenous and subcutaneous infusion of the drug, respectively. +small molecule DB00375 Colestipol -2.5 281.826 88.13 56.04 23.97 11 5 5 9.81 3 1 1 true -2.206 +small molecule DB00376 Trihexyphenidyl 4.93 -5 3.14e-03 g/l 301.4662 23.47 93.21 36.73 5 2 1 13.84 9.32 1 3 1 true 4.49 3.3-4.1 hours +small molecule DB00377 Palonosetron 2.72 -2.8 4.64e-01 g/l 296.4067 23.55 88.52 33.87 1 2 0 7.97 1 5 1 true 2.7 Approximately 40 hours +small molecule DB00378 Dydrogesterone 3.27 -4.8 4.86e-03 g/l 312.4458 34.14 93.82 36.39 1 2 0 19.29 -4.8 0 4 1 true 3.4 Dydrogesterone: 5-7 hours, 20-dihydrodydrogesterone (DHD) metabolite: 14-17 hours +small molecule DB00379 Mexiletine 2.17 -2.5 5.38e-01 g/l 179.2588 35.25 54.97 21.17 3 2 1 9.52 1 1 1 true 2.15 9.2 10-12 hours +small molecule DB00380 Dexrazoxane -1.1 -1.4 1.04e+01 g/l 268.2691 98.82 64.25 26.12 3 6 2 11.2 3.6 0 2 1 true -2.6 2.1 2.5 hours +small molecule DB00381 Amlodipine 2.22 -4.7 7.40e-03 g/l 408.876 99.88 108.64 42.29 10 5 2 9.45 1 2 1 true 3.00 30-50 hours +small molecule DB00382 Tacrine 3.13 -3.2 1.36e-01 g/l 198.2637 38.91 61.74 22.79 0 2 1 8.95 1 3 1 true 2.71 9.95 (at 20 °C) 2 to 4 hours +small molecule DB00383 Oxyphencyclimine 2.89 -3.8 5.67e-02 g/l 344.4479 62.13 97.13 38.34 6 4 1 11.53 8.37 1 3 1 true 3.7 +small molecule DB00384 Triamterene 1.21 -2.4 9.63e-01 g/l 253.2626 129.62 75.13 25.9 1 7 3 15.88 3.11 0 3 1 true 0.98 255 minutes (188 minutes for OH-TA-ester metabolite) after IV administration. +small molecule DB00385 Valrubicin 2.67 -4.3 3.25e-02 g/l 723.6437 215.22 168.03 68.86 12 12 5 5.39 -3.4 -1 5 0 2.2 +small molecule DB00386 Alseroxylon +small molecule DB00387 Procyclidine 4.13 -4.5 9.84e-03 g/l 287.4397 23.47 88.6 34.43 5 2 1 13.84 9.45 1 3 1 true 4.2 +small molecule DB00388 Phenylephrine -0.69 -0.88 2.20e+01 g/l 167.205 52.49 47.25 18.2 3 3 3 9.07 9.69 1 1 1 true -0.31 8.97 2.1 to 3.4 hours +small molecule DB00389 Carbimazole 0.78 -1.8 3.14e+00 g/l 186.232 32.78 49.17 18.71 2 1 0 -3 0 1 1 true 0.4 +small molecule DB00390 Digoxin 1.04 -3.8 1.27e-01 g/l 780.9385 203.06 193.23 84.8 7 13 6 7.15 -3 0 8 0 1.26 3.5 to 5 days +small molecule DB00391 Sulpiride 1.2 -2.8 5.37e-01 g/l 341.426 101.73 88.63 36.18 6 5 2 10.24 8.39 1 2 1 true 0.57 9.12 6 to 8 hours +small molecule DB00392 Ethopropazine 5.75 -4.8 5.24e-03 g/l 312.472 6.48 98 36.34 5 2 0 9.6 1 3 1 5.2 1 to 2 hours +small molecule DB00393 Nimodipine 3.41 -4.5 1.20e-02 g/l 418.4403 119.68 112.38 43.17 10 6 1 5.41 0 2 1 true 3.05 1.7-9 hours +small molecule DB00394 Beclomethasone 3.69 -5.4 2.08e-03 g/l 521.042 106.97 134.79 54.41 8 5 1 13.85 -3.3 0 4 1 1.3 2.8 hours +small molecule DB00395 Carisoprodol 1.76 -2.5 7.92e-01 g/l 260.33 90.65 67.1 28.77 9 2 2 15.06 0 0 1 true 2.1 8 hours +small molecule DB00396 Progesterone 3.58 -4.8 5.46e-03 g/l 314.4617 34.14 92.71 37.15 1 2 0 18.92 -4.8 0 4 1 true 3.87 34.8-55.13 hours +small molecule DB00397 Phenylpropanolamine 0.57 -0.87 2.06e+01 g/l 151.2056 46.25 44.91 16.98 2 2 2 13.9 9.37 1 1 1 true 0.67 9.44 (at 20 °C) 2.1 to 3.4 hours. +small molecule DB00398 Sorafenib 4.12 -5.4 1.71e-03 g/l 464.825 92.35 114.52 41.11 6 3 3 11.55 2.03 0 3 1 true 3.8 25-48 hours +small molecule DB00399 Zoledronate -0.93 -1.9 3.27e+00 g/l 272.0896 153.11 52.16 20.1 4 8 5 0.66 6.67 -2 1 1 true -4.2 146 hours +small molecule DB00400 Griseofulvin 2.71 -3.8 5.04e-02 g/l 352.766 71.06 87.85 34.25 3 6 0 17.69 -4.3 0 3 1 true 2.18 9-21 hours +small molecule DB00401 Nisoldipine 3.63 -4.8 5.77e-03 g/l 388.4144 110.45 105.91 39.72 8 5 1 5.32 0 2 1 true 3.26 7-12 hours +small molecule DB00402 Eszopiclone 0.97 -2.6 8.85e-01 g/l 388.808 91.76 95.89 37.67 3 6 0 13.04 6.89 0 4 1 true 0.8 6 hours +small molecule DB00403 Ceruletide -0.19 -5.1 1.16e-02 g/l 1352.405 551.4 325.74 129.96 38 20 17 -2 -3 5 0 -0.9 +small molecule DB00404 Alprazolam 2.23 -4 3.24e-02 g/l 308.765 43.07 98.88 32.22 1 3 0 18.3 5.08 0 4 1 true 2.12 6.3-26.9 hours +small molecule DB00405 Dexbrompheniramine 3.63 -4.4 1.27e-02 g/l 319.239 16.13 83.67 31.84 5 2 0 9.48 1 2 1 true 3.4 25 hours +small molecule DB00406 Gentian Violet 0.87 -5.3 1.93e-03 g/l 372.5258 9.49 146 45.6 4 2 0 4.83 1 3 1 true 3.18 +small molecule DB00407 Ardeparin -1.7 -2 1.08e+01 g/l 1134.928 610.49 195.91 93.37 20 33 15 -2.8 -7 4 0 Elimination half-life for anti-factor Xa activity averages 3.3 hours following a single intravenous dose, while elimination half-life for anti-factor IIa activity averages 1.2 hours following a single intravenous dose. +small molecule DB00408 Loxapine 3.18 -3.5 1.03e-01 g/l 327.808 28.07 95.11 34.99 0 3 0 7.18 1 4 1 true 3.6 Oral-4 hours +small molecule DB00409 Remoxipride 2.94 -3.5 1.27e-01 g/l 371.269 50.8 90.56 36.25 6 4 1 13.06 8.4 1 2 1 true 2.10 4-7 hours +small molecule DB00410 Mupirocin 2.25 -4.3 2.65e-02 g/l 500.6222 146.05 129.39 55.5 17 8 4 4.83 -2.7 -1 2 0 20 to 40 minutes +small molecule DB00411 Carbachol -3.5 -2.3 9.48e-01 g/l 182.649 52.32 50.02 16.02 4 1 1 15.23 1 0 1 true -3.78 +small molecule DB00412 Rosiglitazone 2.95 -4 3.80e-02 g/l 357.427 71.53 97.79 37.8 7 5 1 6.84 6.23 -1 3 1 true 2.4 3-4 hours (single oral dose, independent of dose) +small molecule DB00413 Pramipexole 2.18 -3.2 1.40e-01 g/l 211.327 50.94 59.77 24.47 3 3 2 17.66 10.31 1 2 1 true 0.4 8 hours +small molecule DB00414 Acetohexamide 1.72 -3.8 4.83e-02 g/l 324.395 92.34 82.77 33.97 3 4 2 4.31 -7.4 -1 2 1 true 2.44 Elimination half-life of the parent compound is 1.3 hours and the elimination half-life of the active metabolite is approximately 5-6 hours. +small molecule DB00415 Ampicillin 0.88 -2.8 6.05e-01 g/l 349.405 112.73 87.52 34.54 4 5 3 3.24 7.44 0 3 1 true 1.35 +small molecule DB00416 Metocurine Iodide 0.81 -6.9 1.23e-04 g/l 906.6279 55.38 211.94 73.46 4 4 0 12.99 -4.3 2 7 1 3 to 4 hours +small molecule DB00417 Penicillin V 1.78 -2.9 4.54e-01 g/l 350.39 95.94 85.77 34.37 5 5 2 3.39 -4.9 -1 3 1 true 2.09 2.79 30 to 40 minutes +small molecule DB00418 Secobarbital 2.2 -2.3 1.21e+00 g/l 238.2829 75.27 62.65 24.33 5 3 2 8.48 0 1 1 true 1.97 7.8 +small molecule DB00419 Miglustat -1.1 0.18 3.31e+02 g/l 219.278 84.16 55.74 23.99 4 5 4 12.9 8.49 1 1 1 true -0.6 The effective half-life of miglustat is approximately 6 to 7 hours. +small molecule DB00420 Promazine 4.63 -4.1 2.07e-02 g/l 284.419 6.48 88.95 32.74 4 2 0 9.2 1 3 1 true 4.55 9.36 +small molecule DB00421 Spironolactone 3.1 -5.3 1.98e-03 g/l 416.573 60.44 113.5 46.03 2 3 0 18.01 -4.9 0 5 1 true 2.78 10 minutes +small molecule DB00422 Methylphenidate 1.47 -3.1 1.82e-01 g/l 233.3062 38.33 66.73 26.21 4 2 1 9.09 1 2 1 true 0.20 8.77 "d-methylphenidate = 3-4 hours; +l-methylphenidate = 1-3 hours; +Ritalinic acid = 3-4 hours; " +small molecule DB00423 Methocarbamol 0.63 -1.8 4.21e+00 g/l 241.2405 91.01 59.07 24.28 7 4 2 13.6 -3.4 0 1 1 true 0.61 1.14-1.24 hours +small molecule DB00424 Hyoscyamine 2.19 -2.1 2.52e+00 g/l 289.3694 49.77 80.82 31.74 5 3 1 15.15 9.39 1 3 1 true 1.8 11.7 2-3.5 hours +small molecule DB00425 Zolpidem 3.15 -4 3.13e-02 g/l 307.3895 37.61 93.58 35.06 3 2 0 5.65 0 3 1 true 1.2 6.2 2.6 hours +small molecule DB00426 Famciclovir 0.13 -2.4 1.32e+00 g/l 321.3318 122.22 81.54 32.83 9 6 1 16.7 5.05 0 2 1 true 0.6 10 hours +small molecule DB00427 Triprolidine 4.14 -3.7 5.37e-02 g/l 278.3914 16.13 98.53 33.09 4 2 0 8.64 1 3 1 true 3.92 4 to 6 hours. +small molecule DB00428 Streptozocin -1.7 -0.9 3.35e+01 g/l 265.2206 151.92 55.96 23.74 3 7 5 11.43 -3 0 1 1 true -1.45 5-15 minutes +small molecule DB00429 Carboprost Tromethamine 1.07 -3.9 6.22e-02 g/l 489.6426 100.82 115.95 42.51 15 5 3 4.36 -1.3 -1 1 1 true 3.3 +small molecule DB00430 Cefpiramide 0.53 -4 6.68e-02 g/l 612.637 212.76 164.81 58.79 9 11 5 3.47 2.66 -1 5 0 -0.9 4.44 hours +small molecule DB00431 Lindane 3.94 -4.7 5.47e-03 g/l 290.83 0 54.08 23.08 0 0 0 0 1 1 true 3.72 18 hours +small molecule DB00432 Trifluridine -0.45 -1.6 6.69e+00 g/l 296.1999 99.1 56.34 23.07 3 5 3 7.6 -3 0 2 1 true -0.46 7.95 Approximately 12 to 18 minutes following ophthalmic administration. +small molecule DB00433 Prochlorperazine 4.67 -4.5 1.10e-02 g/l 373.943 9.72 109.81 41.77 4 3 0 8.39 1 4 1 true 4.88 8.1 6 to 8 hours +small molecule DB00434 Cyproheptadine 5.02 -4.3 1.36e-02 g/l 287.3981 3.24 105.17 34.17 0 1 0 8.05 1 4 1 true 4.69 +small molecule DB00435 Nitric Oxide -0.35 30.0061 34.14 2.89 1.69 0 2 0 -2.9 0 0 1 true 0 2–6 seconds +small molecule DB00436 Bendroflumethiazide 1.83 -3.3 2.14e-01 g/l 421.415 118.36 93.68 36.92 4 5 3 9.04 -3.1 0 3 1 true 1.89 8.5 8.5 hours +small molecule DB00437 Allopurinol -1.7 -1.4 5.88e+00 g/l 136.1115 65.85 54.24 11.67 0 5 2 7.83 2.57 0 2 1 true -0.55 1-3 hours +small molecule DB00438 Ceftazidime -1.2 -5 5.73e-03 g/l 546.576 191.22 143.88 51.06 9 10 3 2.77 4.26 -1 4 1 -1.60 Half-life, following IV administration, is approximately 1.9-hours. Since ceftazidime is eliminated almost solely by the kidneys, its serum half-life is significantly prolonged in patients with impaired renal function. +small molecule DB00439 Cerivastatin 4.15 -5 4.19e-03 g/l 459.5503 99.88 126.82 50.23 11 6 3 4.05 5.58 -1 2 1 true 3.4 2-3 hours +small molecule DB00440 Trimethoprim 1.26 -2.7 6.15e-01 g/l 290.3177 105.51 81.51 29.71 5 7 2 17.33 7.16 1 2 1 true 0.91 7.12 (at 20 °C) 8-11 hours in adults with normal renal function +small molecule DB00441 Gemcitabine 0.14 -1.1 2.23e+01 g/l 263.1981 108.38 53.25 21.45 2 6 3 11.52 -1.3 0 2 1 true -1.4 3.6 Gemcitabine half-life for short infusions ranged from 42 to 94 minutes, and the value for long infusions varied from 245 to 638 minutes, depending on age and gender, reflecting a greatly increased volume of distribution with longer infusions. +small molecule DB00442 Entecavir -0.81 -1.6 6.59e+00 g/l 277.2792 125.76 71 27.31 2 7 4 8 2.77 0 3 1 true -0.8 After reaching peak concentration, entecavir plasma concentrations decreased in a bi-exponential manner with a terminal elimination half-life of approximately 128-149 hours. The phosphorylated metabolite has a half-life of 15 hours. +small molecule DB00443 Betamethasone 1.93 -3.9 5.05e-02 g/l 392.4611 94.83 102.49 40.88 2 5 3 12.42 -3.3 0 4 1 true 1.94 5.6 hours +small molecule DB00444 Teniposide 2.78 -4 5.98e-02 g/l 656.654 160.83 155.61 65.8 6 12 3 9.33 -3.7 0 8 0 1.24 5 hours +small molecule DB00445 Epirubicin 1.41 -2.7 1.18e+00 g/l 543.5193 206.07 134.59 53.88 5 12 6 9.53 8.94 1 5 0 -0.5 Half-lives for the alpha, beta, and gamma phases of about 3 minutes, 2.5 hours and 33 hours, respectively +small molecule DB00446 Chloramphenicol 1.15 -2.9 4.61e-01 g/l 323.129 115.38 73.2 28.08 6 5 3 7.49 -2.8 0 1 1 true 1.14 Half-life in adults with normal hepatic and renal function is 1.5 - 3.5 hours. In patients with impaired renal function half-life is 3 - 4 hours. In patients with severely impaired hepatic function half-life is 4.6 - 11.6 hours. Half-life in children 1 month to 16 years old is 3 - 6.5 hours, while half-life in infants 1 to 2 days old is 24 hours or longer and is highly variable, especially in low birth-weight infants. +small molecule DB00447 Loracarbef 0.55 -3 3.25e-01 g/l 349.769 112.73 86.64 32.61 4 5 3 3.13 7.44 0 3 1 true 0.5 1 hour. In subjects with moderate impairment of renal function the plasma half-life was prolonged to approximately 5.6 hours. +small molecule DB00448 Lansoprazole 2.84 -3.2 2.50e-01 g/l 369.361 67.87 87.61 34.59 6 4 1 9.35 4.16 0 3 1 true 1.9 1.5 (± 1.0) hours +small molecule DB00449 Dipivefrin 3.17 -3.8 5.82e-02 g/l 351.4373 84.86 94.94 38.65 9 4 2 14 9.33 1 1 1 true 1.7 +small molecule DB00450 Droperidol 3.93 -3.6 9.66e-02 g/l 379.4274 52.65 109.52 40.31 6 3 1 12.72 6.75 0 4 1 true 3.50 7.46 Biphasic distribution. The rapid distribution phase is 1.4 ± 0.5 minutes and the slower distribution phase is 14.3 ± 6.5 minutes. Elimination half-life in adults is 134 ± 13 minutes and may be increased in geriatric patients. In children, it is 101.5 ± 26.4 minutes. +small molecule DB00451 Levothyroxine 1.15 -4.9 8.98e-03 g/l 776.87 92.78 126.79 49.4 5 4 3 0.27 9.43 0 2 1 4 T4, 6 to 7 days. T3, 1 to 2 days. +small molecule DB00452 Framycetin -2.8 -0.98 6.47e+01 g/l 614.6437 353.11 135.9 60.87 9 19 13 12.29 9.97 6 4 0 -7.8 +small molecule DB00453 Clomocycline -0.45 -2.5 1.77e+00 g/l 508.906 187.86 124.99 49.29 3 10 7 0.013 8.23 -1 4 0 0.2 +small molecule DB00454 Pethidine 2.9 -2.4 1.11e+00 g/l 247.3327 29.54 72.48 28.09 4 2 0 8.16 1 2 1 true 2.72 8.59 Initial distribution phase (t1/2 α) = 2-11 minutes; terminal elimination phase (t1/2 β) = 3-5 hours. In patients with hepatic dysfunction (e.g. liver cirrhosis or active viral hepatitis) the t1/2 β is prolonged to 7-11 hours. +small molecule DB00455 Loratadine 4.8 -4.5 1.34e-02 g/l 382.883 42.43 116.98 41.67 2 2 0 4.33 0 4 1 true 5.20 8.4 hours +small molecule DB00456 Cefalotin 0.63 -3.9 5.21e-02 g/l 396.438 113.01 93.79 37.22 7 5 2 3.63 -3.3 -1 3 1 true 0.00 30 minutes +small molecule DB00457 Prazosin 1.93 -2.7 6.93e-01 g/l 383.4011 106.95 104.5 40.49 4 7 1 7.24 1 4 1 true 1.3 2-3 hours +small molecule DB00458 Imipramine 4.53 -3.6 6.64e-02 g/l 280.4073 6.48 90.61 33.39 4 2 0 9.2 1 3 1 true 4.80 9.4 Imipramine - 8-20 hours; Desipramine (active metabolite) - up to 125 hours +small molecule DB00459 Acitretin 5.2 -5.8 4.78e-04 g/l 326.4293 46.53 104.17 38.54 6 3 1 5.01 -4.8 -1 1 1 6.40 49 hours (range 33 to 96 hours) +small molecule DB00460 Verteporfin 5.02 -4.7 1.36e-02 g/l 718.7942 173.56 199.08 81.29 12 7 3 4.12 4.78 -1 6 0 2.1 Following intravenous infusion, verteporfin exhibits a bi-exponential elimination with a terminal elimination half-life of approximately 5-6 hours. Mild hepatic insufficiency increases half-life by approximately 20%. +small molecule DB00461 Nabumetone 3.41 -5.1 1.93e-03 g/l 228.2863 26.3 68.43 26.17 4 2 0 19.59 -4.8 0 2 1 true 3.08 Approximately 23 hours for the active metabolite, 6MNA. Increased in patients with renal insufficiency. +small molecule DB00462 Methylscopolamine bromide -2 -4.5 1.32e-02 g/l 398.291 55.76 95.63 48.12 5 3 1 15.15 -2.7 1 4 1 true -2.58 +small molecule DB00463 Metharbital 1.18 -1 1.95e+01 g/l 198.2191 66.48 49.15 19.6 2 3 1 8.75 0 1 1 true 1.15 8.01 (at 25 °C) +small molecule DB00464 Sodium Tetradecyl Sulfate 2.59 -5 2.62e-03 g/l 294.451 63.6 78.14 35.74 14 3 1 -1.5 -1 0 0 +small molecule DB00465 Ketorolac 2.66 -2.7 5.13e-01 g/l 255.2686 59.3 70.19 26.67 3 3 1 3.84 -7.8 -1 3 1 true 2.1 2.5 hours for the S-enantiomer compared with 5 hours for the R-enantiomer +small molecule DB00466 Picrotoxin -1.1 602.5832 105.59 68.29 28.53 2 5 2 13.6 -2.8 0 10 1 -2.229 +small molecule DB00467 Enoxacin -0.97 -2.5 1.09e+00 g/l 320.3189 85.77 83.95 31.63 3 7 2 5.5 8.59 0 3 1 true -0.20 Plasma half-life is 3 to 6 hours. +small molecule DB00468 Quinine 2.82 -3 3.34e-01 g/l 324.4168 45.59 94.69 35.96 4 4 1 13.89 9.05 1 4 1 true 3.44 Approximately 18 hours +small molecule DB00469 Tenoxicam 1.82 -3.1 2.77e-01 g/l 337.374 99.6 93.06 31.08 2 6 2 7.21 4.78 0 3 1 true 1.9 72 hours (range 59 to 74 hours) +small molecule DB00470 Dronabinol 7.29 -5.1 2.63e-03 g/l 314.4617 29.46 96.73 38.96 4 2 1 9.34 -4.9 0 3 1 5.648 10.6 Alpha phase: approximately 4 hours; Beta phase: 25-36 hours +small molecule DB00471 Montelukast 7.25 -7.8 8.20e-06 g/l 586.183 70.42 169.5 66.36 12 4 2 4.4 3.12 -1 5 0 7.9 2.7-5.5 hours +small molecule DB00472 Fluoxetine 4.09 -5.3 1.70e-03 g/l 309.3261 21.26 80.37 30.33 7 2 1 9.8 1 2 1 true 4.05 "1-3 days [acute administration]; +4-6 days [chronic administration]; +4-16 days [norfluoxetine, acute and chronic administration]. " +small molecule DB00473 Hexylcaine 3.04 -4.4 9.71e-03 g/l 261.3593 38.33 76.24 30.29 6 2 1 9.87 1 2 1 true 3.9 <10 minutes +small molecule DB00474 Methohexital 2.43 -3.7 5.24e-02 g/l 262.3043 66.48 71.51 27.4 5 3 1 8.73 0 1 1 true 1.8 5.6 ± 2.7 minutes +small molecule DB00475 Chlordiazepoxide 2.01 -4.2 1.99e-02 g/l 299.755 53.14 87.34 30.97 1 3 1 18.52 6.43 0 3 1 true 2.44 4.8 24-48 hours +small molecule DB00476 Duloxetine 4.72 -5 2.96e-03 g/l 297.415 21.26 87.73 33.15 6 2 1 9.7 1 3 1 true 4 12 hours (range 8-17 hours) +small molecule DB00477 Chlorpromazine 5.18 -4.9 4.17e-03 g/l 318.864 6.48 93.76 35.1 4 2 0 9.2 1 3 1 true 5.41 9.3 (at 25 °C) ~ 30 hours +small molecule DB00478 Rimantadine 3.28 -4.3 9.15e-03 g/l 179.3018 26.02 54.52 21.79 1 1 1 10.14 1 3 1 true 3.6 25 to 30 hours in young adults (22 to 44 years old). Approximately 32 hours in elderly (71 to 79 years old) and in patients with chronic liver disease. Approximately 13 to 38 hours in children (4 to 8 years old). +small molecule DB00479 Amikacin -3.2 -1.1 4.97e+01 g/l 585.6025 331.94 129.84 58.2 10 17 13 12.1 9.79 4 3 0 -7.4 2-3 hours +small molecule DB00480 Lenalidomide -0.43 -2 2.33e+00 g/l 259.2606 92.5 68.3 25.55 1 4 2 11.61 2.31 0 3 1 true -0.4 "Healthy subjects = 3 hours; +Multiple myeloma or MDS patients = 3 - 5 hours. " +small molecule DB00481 Raloxifene 5.45 -6 5.12e-04 g/l 473.583 70 135.48 52.55 7 5 2 8.89 7.95 1 5 1 5.2 27.7 +small molecule DB00482 Celecoxib 3.99 -4.9 5.03e-03 g/l 381.372 77.98 92.23 35.2 4 3 1 10.7 -0.42 0 3 1 true 3.9 The effective half-life is approximately 11 hours when a single 200 mg dose is given to healthy subjects. Terminal half-life is generally variable because of the low solubility of the drug thus prolonging absorption. +small molecule DB00483 Gallamine Triethiodide -0.38 -8.3 4.65e-06 g/l 891.5291 27.69 189.98 63.43 21 3 0 -4.5 3 1 0 3.5 +small molecule DB00484 Brimonidine 1.27 -3.3 1.54e-01 g/l 292.135 62.2 68.49 25.74 1 5 2 8.32 1 3 1 true 1.7 2 hours [ophthalmic solution] +small molecule DB00485 Dicloxacillin 3.19 -4.2 2.96e-02 g/l 470.326 112.74 111.44 42.86 3 5 2 3.75 -0.71 -1 4 1 true 2.91 The elimination half-life for dicloxacillin is about 0.7 hour. +small molecule DB00486 Nabilone 7.5 -5.9 4.93e-04 g/l 372.5408 46.53 110.2 44.91 6 3 1 9.33 -4.9 0 3 1 6.8 2 hours, with metabolites around 35 hours. +small molecule DB00487 Pefloxacin 0.2 -2.4 1.23e+00 g/l 333.3574 64.09 90.77 34.42 3 6 1 5.66 6.47 -1 3 1 true 0.27 8.6 hours +small molecule DB00488 Altretamine 2.43 -1.8 3.10e+00 g/l 210.2794 48.39 65.65 23.7 3 6 0 7.75 1 1 1 true 2.73 4.7-10.2 hours +small molecule DB00489 Sotalol 0.85 -2.5 7.82e-01 g/l 272.364 78.43 71.12 29.34 5 4 3 10.07 9.43 1 1 1 true 0.24 Mean elimination half-life is 12 hours. Impaired renal function in geriatric patients can increase the terminal elimination half-life. +small molecule DB00490 Buspirone 1.95 -2.8 5.88e-01 g/l 385.5031 69.64 108.89 44.12 6 6 0 7.62 1 4 1 true 2.63 2-3 hours (although the action of a single dose is much longer than the short halflife indicates). +small molecule DB00491 Miglitol -2.3 0.47 6.10e+02 g/l 207.2243 104.39 48.16 20.81 3 6 5 12.9 7.6 1 1 1 true -2.7 5.9 The elimination half-life of miglitol from plasma is approximately 2 hours. +small molecule DB00492 Fosinopril 4.71 -5.8 1.01e-03 g/l 563.6625 110.21 149.12 61.17 15 5 1 3.87 -4.4 -1 3 0 6.3 12 hours +small molecule DB00493 Cefotaxime 0.14 -3.5 1.46e-01 g/l 455.465 173.51 105.11 41.78 8 9 3 3.18 4.15 -1 3 1 true -0.5 Approximately 1 hour. +small molecule DB00494 Entacapone 2.5 -3.6 7.97e-02 g/l 305.286 130.38 80.51 29.48 5 6 2 5.68 -0.036 -1 1 1 true 2.8 0.4-0.7 hour +small molecule DB00495 Zidovudine -0.1 -1.2 1.63e+01 g/l 267.2413 108.3 61.7 24.93 3 6 2 9.96 -3 0 2 1 true 0.05 Elimination half life, HIV-infected patients, IV administration = 1.1 hours (range of 0.5 - 2.9 hours) +small molecule DB00496 Darifenacin 4.35 -6.2 2.98e-04 g/l 426.55 55.56 128.37 48.54 7 3 1 16.21 10.11 1 5 1 true 4.5 The elimination half-life of darifenacin following chronic dosing is approximately 13-19 hours. +small molecule DB00497 Oxycodone 1.04 -1.8 5.59e+00 g/l 315.3636 59 84.04 32.8 1 5 1 13.56 8.21 1 5 1 true 0.3 4.5 hours +small molecule DB00498 Phenindione 3.1 -4 2.30e-02 g/l 222.2387 34.14 65.23 23.24 1 2 0 4.88 -7.5 -1 3 1 true 2.90 5-10 hours +small molecule DB00499 Flutamide 2.55 -4.7 5.66e-03 g/l 276.2118 74.92 63.42 23.2 4 3 1 13.17 -3.7 0 1 1 true 3.35 The plasma half-life for the alpha-hydroxylated metabolite of flutamide (an active metabolite) is approximately 6 hours. +small molecule DB00500 Tolmetin 2.81 -3.3 1.31e-01 g/l 257.2845 59.3 72.39 27.67 4 3 1 3.96 -7.8 -1 2 1 true 2.79 3.5 Biphasic elimination from the plasma consisting of a rapid phase with a half-life of one to 2 hours followed by a slower phase with a half-life of about 5 hours. +small molecule DB00501 Cimetidine 0.44 -2.5 8.16e-01 g/l 252.339 88.89 70.32 27.47 5 5 3 13.38 6.91 0 1 1 true 0.40 6.8 2 hours +small molecule DB00502 Haloperidol 3.7 -4.9 4.46e-03 g/l 375.864 40.54 102.59 39.15 6 3 1 13.96 8.05 1 3 1 true 4.30 8.66 3 weeks +small molecule DB00503 Ritonavir 4.24 -5.8 1.26e-03 g/l 720.944 145.78 194.59 77.4 18 6 4 13.68 2.84 0 4 0 3.9 3-5 hours +small molecule DB00504 Levallorphan 3.91 -4 2.52e-02 g/l 283.4079 23.47 87.24 32.68 2 2 1 10.36 9.41 1 4 1 true 3.48 1 hour +small molecule DB00505 Tridihexethyl 2.31 -7.3 1.68e-05 g/l 318.5166 20.23 111.22 39.17 8 1 1 13.69 -3.4 1 2 1 true 1.17 +small molecule DB00507 Nitazoxanide 2.14 -4.6 7.55e-03 g/l 307.282 114.11 73.89 27.54 5 5 1 8.3 -4.2 0 2 1 true 1.2 3.5 hours in patients with normal renal function +small molecule DB00508 Triflupromazine 4.95 -5.3 1.80e-03 g/l 352.417 6.48 94.93 35.29 5 2 0 9.2 1 3 1 true 5.54 +small molecule DB00509 Dextrothyroxine 1.15 -4.9 8.98e-03 g/l 776.87 92.78 126.79 49.31 5 4 3 0.27 9.43 0 2 1 4 +small molecule DB00511 Acetyldigitoxin 2.87 -4.8 1.23e-02 g/l 806.9757 188.9 200.87 87.95 9 12 4 7.18 0.24 0 8 0 3.7 +small molecule DB00512 Vancomycin 1.11 -3.8 2.25e-01 g/l 1449.254 530.49 346.61 138.7 13 24 19 2.99 9.93 1 10 0 -3.1 Half-life in normal renal patients is approximately 6 hours (range 4 to 11 hours). In anephric patients, the average half-life of elimination is 7.5 days. +small molecule DB00513 Aminocaproic Acid -2.7 -0.46 4.52e+01 g/l 131.1729 63.32 34.66 14.71 5 3 2 4.73 10.21 0 0 1 true -2.95 4.43 (at 25 °C) The terminal elimination half-life is approximately 2 hours. +small molecule DB00514 Dextromethorphan 3.75 -4.5 8.51e-03 g/l 271.404 12.47 82.56 31.86 1 2 0 9.85 1 4 1 true 3.6 3-6 hours +small molecule DB00515 Cisplatin 0.041 298.035 52.04 22.84 10.31 0 2 2 5.06 0 0 1 true -2.19 Cisplatin decays monoexponentially with a half life of 20 to 30 minutes following administrations of 50 or 100 mg/m^2. Cisplatin has a plasma half-life of 30 minutes. The complexes between albumin and the platinum from cisplatin do not dissociate to a significant extent and are slowly eliminated with a minimum half-life of five days or more. +small molecule DB00516 Bentoquatam 2.47 180.0609 43.37 4.24 6.44 2 2 0 -3 0 0 1 true +small molecule DB00517 Anisotropine Methylbromide -0.4 -6.6 9.67e-05 g/l 362.345 26.3 93.26 34.09 7 1 0 -7.1 1 2 1 true 0.60 Not Known +small molecule DB00518 Albendazole 3.22 -4.1 2.28e-02 g/l 265.331 67.01 73.01 29.3 5 3 2 9.51 4.27 0 2 1 true 2.7 Terminal elimination half-life ranges from 8 to 12 hours (single dose, 400mg). +small molecule DB00519 Trandolapril 1.31 -4.3 2.07e-02 g/l 430.5372 95.94 115.79 46.79 10 5 2 3.8 5.21 -1 3 1 true 3.5 The elimination half lives of trandolapril and trandolaprilat are about 6 and 10 hours, respectively, but, similar to all ACE inhibitors, trandolaprilat also has a prolonged terminal elimination phase that involves a small fraction of administered drug. This likely represents drug binding to plasma and tissue ACE. The effective half life of elimination for trandolaprilat is 16-24 hours. +small molecule DB00520 Caspofungin 0.17 -3.5 3.67e-01 g/l 1093.3131 412.03 278.78 117.52 23 18 16 8.75 9.76 2 4 0 0 9-11 hours +small molecule DB00521 Carteolol 1.05 -2.8 4.21e-01 g/l 292.3734 70.59 83.14 32.79 6 4 3 13.41 9.76 1 2 1 true 1.1 +small molecule DB00522 Bentiromide 2.99 -5 4.12e-03 g/l 404.4153 115.73 112.75 42.16 7 5 4 4.16 -1.3 -1 3 1 true 3.3 +small molecule DB00523 Alitretinoin 5.66 -4.8 4.77e-03 g/l 300.4351 37.3 97.79 35.95 5 2 1 5 -1 1 1 4.2 +small molecule DB00524 Metolazone 3.21 -4 4.07e-02 g/l 365.835 92.5 94.59 36.38 2 4 2 9.54 -1.6 0 3 1 true 2.5 Approximately 14 hours. +small molecule DB00525 Tolnaftate 4.87 -5.8 5.46e-04 g/l 307.409 12.47 94.92 34.22 3 1 0 0.075 0 3 1 5.1 +small molecule DB00526 Oxaliplatin 0.04 -1.5 1.24e+01 g/l 395.276 76.66 65.92 21.29 0 4 2 5.88 0 3 1 true The decline of ultrafilterable platinum levels following oxaliplatin administartion is triphasic, with two distribution phases: t1/2α; 0.43 hours and t1/2β; 16.8 hours. This is followed by a long terminal elimination phase that lasts 391 hours (t1/2γ). +small molecule DB00527 Cinchocaine 3.79 -4 3.89e-02 g/l 343.4632 54.46 102.12 40.78 10 4 1 14.57 9.04 1 2 1 true 4.40 8.85 +small molecule DB00528 Lercanidipine 6.42 -6.6 1.56e-04 g/l 611.7272 113.69 177.85 65.78 14 6 1 9.36 1 4 0 6.4 +small molecule DB00529 Foscarnet -1.6 -0.88 1.68e+01 g/l 126.0053 94.83 19.07 7.89 1 5 3 -0.096 -3 0 1 true -2.1 3.3-6.8 hours +small molecule DB00530 Erlotinib 3.13 -4.6 8.91e-03 g/l 393.4357 74.73 107.79 43.48 10 7 1 16.14 4.59 0 3 1 true 2.7 Median half-life of 36.2 hours. +small molecule DB00531 Cyclophosphamide 0.76 -1.2 1.51e+01 g/l 261.086 41.57 58.48 23.72 5 2 1 12.78 -0.57 0 1 1 true 0.8 3-12 hours +small molecule DB00532 Mephenytoin 1.64 -2.4 9.70e-01 g/l 218.2518 49.41 59.54 22.67 2 2 1 11.18 -8.1 0 2 1 true 1.69 8.51 Approximately 7 hours +small molecule DB00533 Rofecoxib 2.32 -4.5 1.06e-02 g/l 314.356 60.44 84.08 31.74 3 3 0 14.84 -7 0 3 1 true 3.2 17 hours +small molecule DB00534 Chlormerodrin -0.5 -1.1 2.92e+01 g/l 367.2 64.35 38.78 18.42 5 2 2 14.05 -1.8 0 0 1 true -0.80 +small molecule DB00535 Cefdinir 0.02 -3.6 8.78e-02 g/l 395.414 158.21 94.34 36.12 5 8 4 1.74 7.45 -1 3 1 true -0.2 1.7 ± 0.6 hours +small molecule DB00536 Guanidine -1.9 -0.71 1.15e+01 g/l 59.0705 75.89 25.86 5.57 0 3 3 12.55 1 0 1 true -0.6 12.5 7-8 hours +small molecule DB00537 Ciprofloxacin -0.57 -2.4 1.35e+00 g/l 331.3415 72.88 87.94 33.12 3 6 2 5.76 8.68 0 4 1 true 0.28 6.09 4 hours +small molecule DB00538 Gadoversetamide 0.36 -2.4 2.98e+00 g/l 661.76 206.77 154.49 49.81 22 13 2 2.32 8.97 -2 0 0 Distribution 13.3 ± 6.8 (mean) minutes, elimination 103.6 ± 19.5 (mean) minutes. +small molecule DB00539 Toremifene 5.65 -6 4.09e-04 g/l 405.96 12.47 133.41 46.49 9 2 0 8.76 1 3 1 6.8 5 days +small molecule DB00540 Nortriptyline 4.65 -5.5 8.74e-04 g/l 263.3767 12.03 96.21 31.87 3 1 1 10.47 1 3 1 true 4.51 10.1 16 to 90+ hours +small molecule DB00541 Vincristine 3.36 -4.4 3.00e-02 g/l 824.9576 171.17 221.48 88.59 10 9 3 10.85 8.66 2 9 1 2.82 5 When intravenously injected into cancer patients, a triphasic serum decay patten was observed. The initial, middle, and terminal half-lives are 5 minutes, 2.3 hours, 85 hours respectively. The range of the terminal half-life is humans is 19 - 155 hours. +small molecule DB00542 Benazepril 1.14 -4.6 1.05e-02 g/l 424.4895 95.94 115.23 44.98 10 5 2 3.53 5.36 -1 3 1 true 3.3 10-11 hours +small molecule DB00543 Amoxapine 2.82 -3.3 1.71e-01 g/l 313.781 36.86 89.82 32.82 0 3 1 8.83 1 4 1 true 3.4 8 hours +small molecule DB00544 Fluorouracil -0.58 -1.4 5.86e+00 g/l 130.0772 58.2 26.17 9.46 0 2 2 7.76 -8 0 1 1 true -0.89 8.02 10-20 minutes +small molecule DB00545 Pyridostigmine -3.1 -2.3 1.04e+00 g/l 181.2117 33.42 49.66 19.38 2 1 0 19.53 1 1 1 true 1.554 3 hours following oral administration. +small molecule DB00546 Adinazolam 2.57 -3.7 6.72e-02 g/l 351.833 46.31 112.31 37.15 3 4 0 18.38 6.66 0 4 1 true 4.4 Less than 3 hours. +small molecule DB00547 Desoximetasone 2.13 -4.1 3.10e-02 g/l 376.4617 74.6 101.17 40.09 2 4 2 13.44 -3.3 0 4 1 true 2.35 The half-life of the material was 15 ± 2 hours (for urine) and 17 ± 2 hours (for feces) between the third and fifth trial day. +small molecule DB00548 Azelaic Acid 1.37 -1.9 2.28e+00 g/l 188.2209 74.6 46.54 20.5 8 4 2 4.15 -2 0 1 true 1.57 4.55 (at 25 °C) The observed half-lives in healthy subjects are approximately 45 minutes after oral dosing and 12 hours after topical dosing, indicating percutaneous absorption rate-limited kinetics. +small molecule DB00549 Zafirlukast 4.84 -5.8 9.62e-04 g/l 575.675 115.73 158.58 62.06 8 6 2 4.29 -1.1 -1 5 0 5.4 10 hours +small molecule DB00550 Propylthiouracil 1.53 -2.6 4.66e-01 g/l 170.232 41.13 48.9 17.79 2 1 2 8.09 -2.7 0 1 1 true 0.4 2 hours +small molecule DB00551 Acetohydroxamic Acid -1.5 0.83 5.09e+02 g/l 75.0666 49.33 16.23 6.6 0 2 2 8.94 -5.4 0 0 1 true -1.59 8.7 (at 25 °C) 5-10 hours in patients with normal renal function +small molecule DB00552 Pentostatin -2 -1.4 1.07e+01 g/l 268.2691 112.13 64.98 26.44 2 7 4 13.06 8.33 1 3 1 true -1.1 5.2 5.7 hours (with a range between 2.6 and 16 hrs) +small molecule DB00553 Methoxsalen 2.1 -3.1 1.64e-01 g/l 216.1895 48.67 56.85 20.98 1 2 0 -3.5 0 3 1 true 1.7 Approximately 2 hours +small molecule DB00554 Piroxicam 2.2 -3.4 1.43e-01 g/l 331.346 99.6 87.04 32.27 2 5 2 4.76 3.79 -1 3 1 true 3.06 6.3 30 to 86 hours +small molecule DB00555 Lamotrigine 1.87 -2.7 4.88e-01 g/l 256.091 90.71 66.62 23.1 1 5 2 14.98 5.87 0 2 1 true 2.5 25 +/- 10 hours (healthy individuals); 42.9 hours (chronic renal failure) +small molecule DB00556 Perflutren 2.96 -3.1 1.46e-01 g/l 188.0193 0 17.54 7.1 2 0 0 0 0 1 true 3 The mean half-life of OFP in blood 1.9 minutes +small molecule DB00557 Hydroxyzine 3.43 -3.6 9.14e-02 g/l 374.904 35.94 107.07 41.99 8 4 1 15.12 7.82 1 3 1 true 2.7 20 to 25 hours +small molecule DB00558 Zanamivir -2.3 -1.7 7.31e+00 g/l 332.3098 200.72 76.19 31.24 6 10 7 3.25 11.93 0 1 0 -3 2.5-5.1 hours +small molecule DB00559 Bosentan 4.18 -4.8 9.04e-03 g/l 551.614 145.65 166.66 57.89 10 9 2 5.8 -0.43 -1 4 1 3.7 Terminal elimination half-life is about 5 hours in healthy adult subjects. +small molecule DB00560 Tigecycline 0.66 -3.1 4.50e-01 g/l 585.6487 205.76 159.34 61.77 7 11 7 0.25 8.76 0 4 0 0.8 27-43 hours +small molecule DB00561 Doxapram 3.65 -4 3.43e-02 g/l 378.5072 32.78 112.85 43.02 6 3 0 7.23 1 4 1 true 3.6 +small molecule DB00562 Benzthiazide 2.26 -4.5 1.29e-02 g/l 431.937 118.69 104.14 41.5 5 6 2 8.77 1.25 0 3 1 true 1.73 6 +small molecule DB00563 Methotrexate -0.91 -3.4 1.71e-01 g/l 454.4393 210.54 119.21 44.54 9 12 5 3.41 2.81 -2 3 0 -1.85 4.7 Low doses (less than 30 mg/m^2): 3 to 10 hours; High doses: 8 to 15 hours. +small molecule DB00564 Carbamazepine 2.1 -3.2 1.52e-01 g/l 236.2686 46.33 71.89 25 0 1 1 15.96 -3.8 0 3 1 true 2.45 Initial half-life values range from 25-65 hours, decreasing to 12-17 hours on repeated doses. +small molecule DB00565 Cisatracurium Besylate 3.34 -7.5 4.17e-05 g/l 1243.479 126.44 280.68 105.55 28 10 0 19.02 -4.1 2 8 0 Elimination half-life of 22 minutes. +small molecule DB00566 Succimer 0.56 -1.9 2.43e+00 g/l 182.218 74.6 38.47 15.47 3 4 4 3.37 -2 0 1 true -0.3 48 hours +small molecule DB00567 Cephalexin 0.55 -3.1 2.97e-01 g/l 347.389 112.73 88.97 32.52 4 5 3 3.45 7.44 0 3 1 true 0.65 4.5 1 hour +small molecule DB00568 Cinnarizine 5.19 -5.3 1.72e-03 g/l 368.5139 6.48 119.86 43.96 6 2 0 8.4 1 4 1 5.77 +small molecule DB00569 Fondaparinux sodium -10 1730.097 828.12 246.87 119.2 27 44 11 -3 -10 5 0 0.4 17-21 hours +small molecule DB00570 Vinblastine 4.22 -4.7 1.69e-02 g/l 810.9741 154.1 222.42 87.3 10 9 3 10.87 8.86 2 9 1 3.70 Triphasic: 35 min, 53 min, and 19 hours +small molecule DB00571 Propranolol 3.03 -3.5 7.94e-02 g/l 259.3434 41.49 76.83 29.98 6 3 2 14.09 9.67 1 2 1 true 3.48 9.42 4 hours +small molecule DB00572 Atropine 2.19 -2.1 2.52e+00 g/l 289.3694 49.77 80.82 31.28 5 3 1 15.15 9.39 1 3 1 true 1.83 9.43 3.0 ± 0.9 hours in adults. The half-life of atropine is slightly shorter (approximately 20 minutes) in females than males. +small molecule DB00573 Fenoprofen 3.87 -3.5 8.11e-02 g/l 242.2699 46.53 68.18 25.3 4 2 1 3.96 -8.7 -1 2 1 true 3.1 4.5 Plasma half-life is approximately 3 hours. +small molecule DB00574 Fenfluramine 3.3 -4 2.15e-02 g/l 231.2573 12.03 59.2 22.51 5 1 1 10.22 1 1 1 true 3.36 20 hours +small molecule DB00575 Clonidine 2.55 -2.7 4.80e-01 g/l 230.094 36.42 59.09 21.7 1 3 2 8.16 1 2 1 true 1.59 8.05 (at 25 °C) 6-20 hours; 40-60% is excreted in urine unchanged, 20% is excreted in feces. Less than 10% is excreted by p-hydroxyclonidine. +small molecule DB00576 Sulfamethizole 0.53 -2.6 6.11e-01 g/l 270.331 97.97 66.84 26.26 2 5 2 6.71 1.95 -1 2 1 true 0.54 3-8 hours +small molecule DB00577 Valaciclovir -0.84 -2 3.55e+00 g/l 324.3357 146.85 80.63 31.96 8 8 3 8.1 7.36 1 2 1 true -0.3 2.5-3.3 hours +small molecule DB00578 Carbenicillin 1.13 -3 3.90e-01 g/l 378.4 124.01 90.82 36.39 5 6 3 3.11 -6.3 -2 3 1 true 1.13 1 hour +small molecule DB00579 Mazindol 2.64 -3.3 1.39e-01 g/l 284.74 35.83 79.42 29.42 1 3 1 11.61 3.86 0 4 1 true 3.7 10-13 hours +small molecule DB00580 Valdecoxib 3.32 -4 3.48e-02 g/l 314.359 86.19 84.71 31.76 3 3 1 10.06 0.42 0 3 1 true 3.2 8-11 hours +small molecule DB00581 Lactulose -3.3 0.36 7.92e+02 g/l 342.2965 189.53 68.77 31.49 5 11 8 10.28 -3 0 2 0 -4.3 1.7-2 hours +small molecule DB00582 Voriconazole 1.65 -3.5 9.78e-02 g/l 349.3105 76.72 95.28 30.54 5 5 1 12.71 2.27 0 3 1 true 1 +small molecule DB00583 L-Carnitine -2.9 -1.6 5.33e+00 g/l 161.1989 60.36 63.49 16.93 4 3 1 4.2 -3.6 0 0 1 true 3.8 "17.4 hours (elimination) following a single intravenous dose. +" +small molecule DB00584 Enalapril 0.19 -3.2 2.13e-01 g/l 376.4467 95.94 99.57 40.41 10 5 2 3.67 5.2 -1 2 1 true 0.07 2.97 (the carboxyl group) and 5.35 (the amine group) at 25°C < 2 hours for unchanged enalapril in health individuals, may be increased in those with congestive heart failure (3.4 and 5.8 hours for single 5- and 10-mg doses, respectively). The average terminal half life of enalaprilat is 35-38 hours. The effective half life following multiple doses is 11-14 hours. +small molecule DB00585 Nizatidine 0.7 -3.9 3.86e-02 g/l 331.457 86.01 96.84 35.49 10 6 2 6.83 0 1 1 true 1.1 1-2 hours +small molecule DB00586 Diclofenac 4.98 -4.8 4.47e-03 g/l 296.149 49.33 75.46 27.93 4 3 2 4 -2.1 -1 2 1 true 4.51 4.15 2 hours +small molecule DB00587 Cinalukast 4.98 -5.7 8.72e-04 g/l 412.545 79.29 116.75 45.8 9 4 2 4.36 2.44 -1 3 1 4 +small molecule DB00588 Fluticasone Propionate 3.69 -4.6 1.14e-02 g/l 500.571 80.67 121.65 49.26 6 4 1 13.56 -3.4 0 4 1 3.4 Terminal elimination half-life = 7.8 hours +small molecule DB00589 Lisuride 2.37 -3.4 1.40e-01 g/l 338.4466 51.37 101.81 38.81 3 2 2 15.36 6.88 0 4 1 true 2.2 +small molecule DB00590 Doxazosin 2.53 -2.8 7.90e-01 g/l 451.4751 112.27 121.64 46.63 4 9 1 12.67 7.24 1 5 1 true 2.1 22 hours +small molecule DB00591 Fluocinolone Acetonide 2.47 -3.9 5.47e-02 g/l 452.4882 93.06 111.41 44.97 2 6 2 13.35 -3.3 0 5 1 true 2.48 1.3-1.7 hours +small molecule DB00592 Piperazine -1.2 0.63 3.71e+02 g/l 86.1356 24.06 25.45 9.97 0 2 2 9.56 1 1 1 true -1.50 9.73 +small molecule DB00593 Ethosuximide 0.1 -0.15 1.01e+02 g/l 141.1677 46.17 35.96 14.45 1 2 1 10.73 -6.6 0 1 1 true 0.38 53 hours +small molecule DB00594 Amiloride -0.72 -2.3 1.22e+00 g/l 229.627 159.29 56.69 19.99 1 8 4 16.46 3.29 0 1 1 true -0.3 8.7 Plasma half-life varies from 6 to 9 hours. +small molecule DB00595 Oxytetracycline -0.99 -2.5 1.40e+00 g/l 460.434 201.85 115.4 43.4 2 10 7 0.24 7.75 -1 4 0 -0.90 3.27 (at 25 °C) +small molecule DB00596 Halobetasol Propionate 3.81 -4.8 7.57e-03 g/l 484.96 80.67 119.15 47.93 5 4 1 13.55 -3.4 0 4 1 true 2.9 +small molecule DB00597 Gadoteridol 0.36 -1.8 1.12e+01 g/l 558.68 153.58 133.55 39.42 8 11 1 0.76 10 -1 1 0 Distribution 12 minutes (mean), elimination 100 minutes (mean). +small molecule DB00598 Labetalol 1.73 -4.8 5.78e-03 g/l 328.4055 95.58 94.72 36.83 8 4 4 8.05 9.8 1 2 1 true 3.09 6-8 hours +small molecule DB00599 Thiopental 3.05 -3.8 3.98e-02 g/l 242.338 58.2 65.99 25.7 4 2 2 7.2 -3 0 1 1 true 2.85 7.55 3-8 hours +small molecule DB00600 Monobenzone 3.08 -3.7 3.92e-02 g/l 200.2332 29.46 59.11 21.91 3 2 1 9.91 -4.8 0 2 1 true 3.2 +small molecule DB00601 Linezolid 0.61 -2.4 1.44e+00 g/l 337.3461 71.11 84.47 34.06 4 5 1 14.45 -0.66 0 3 1 true 0.9 4.5-5.5 hours +small molecule DB00602 Ivermectin 5.83 1736.1589 170.06 230.33 96.87 15 13 3 12.47 -3.4 0 14 0 16 hours (also reported at 22-28 hours) +small molecule DB00603 Medroxyprogesterone Acetate 3.42 -5.2 2.21e-03 g/l 386.5244 60.44 107.81 44.05 3 3 0 17.82 -4.9 0 4 1 true 3.5 50 days +small molecule DB00604 Cisapride 2.95 -4.6 1.20e-02 g/l 465.945 86.05 122.93 49.11 9 6 2 14.58 8.24 1 3 1 true 3.3 6-12 hours +small molecule DB00605 Sulindac 2.96 -4.2 2.51e-02 g/l 356.411 54.37 99.56 37.2 4 3 1 4.09 -6.7 -1 3 1 true 3.42 4.7 The mean half-life of sulindac is 7.8 hours while the mean half-life of the sulfide metabolite is 16.4 hours. +small molecule DB00606 Cyclothiazide 1.32 -3.1 2.79e-01 g/l 389.878 118.36 92.65 37.1 2 5 3 9.06 -2.5 0 4 1 true 1.95 +small molecule DB00607 Nafcillin 3.21 -4.4 1.72e-02 g/l 414.475 95.94 108.14 42.22 5 5 2 3.31 -1.6 -1 4 1 true 3.3 The serum half-life of nafcillin administered by the intravenous route ranged from 33 to 61 minutes as measured in three separate studies. +small molecule DB00608 Chloroquine 5.28 -4.3 1.75e-02 g/l 319.872 28.16 96.42 37.29 8 3 1 10.32 2 2 1 true 4.63 10.1 1-2 months +small molecule DB00609 Ethionamide 1.88 -2.3 8.39e-01 g/l 166.243 38.91 50.19 17.99 2 1 1 11.89 5 0 1 1 true 0.5 2 to 3 hours +small molecule DB00610 Metaraminol -0.59 -1.1 1.28e+01 g/l 167.205 66.48 46.89 17.84 2 3 3 9.03 9.68 1 1 1 true -0.27 8.79 +small molecule DB00611 Butorphanol 3.65 -3.3 1.60e-01 g/l 327.4605 43.7 95.92 37.94 2 3 2 9.86 10.7 1 5 1 true 3.3 The elimination half-life of butorphanol is about 18 hours. In renally impaired patients with creatinine clearances <30 mL/min the elimination half-life is approximately doubled. After intravenous administration to patients with hepatic impairment, the elimination half-life of butorphanol was approximately tripled. +small molecule DB00612 Bisoprolol 2.3 -3.7 7.07e-02 g/l 325.443 59.95 92.15 38.5 12 5 2 14.09 9.67 1 1 1 true 1.87 9-12 hours; prolonged in the elderly and those with decreased renal function +small molecule DB00613 Amodiaquine 4.83 -4.6 8.80e-03 g/l 355.861 48.39 103.29 38.89 6 4 2 9.12 10.23 1 3 1 true 3.7 5.2 ± 1.7 (range 0.4 to 5.5) minutes +small molecule DB00614 Furazolidone 0.15 -2.8 3.64e-01 g/l 225.1583 100.86 51.09 19.74 3 4 0 -2.4 0 2 1 true -0.04 10 minutes +small molecule DB00615 Rifabutin 4.25 -4.7 1.70e-02 g/l 847.0047 205.55 232.64 90.72 5 13 5 7.93 8.62 1 6 0 4.1 45 (± 17) hours +small molecule DB00616 Candoxatril 3.55 -5.4 2.25e-03 g/l 515.6383 111.16 138.16 57.2 13 6 2 4.29 1.32 -1 4 0 3.7 +small molecule DB00617 Paramethadione 0.9 -0.07 1.35e+02 g/l 157.1671 46.61 37.72 15.39 1 2 0 0 1 1 true 0.3 12 to 24 hours (however the half-life for the active metabolite is not known) +small molecule DB00618 Demeclocycline -0.4 -2.9 5.30e-01 g/l 464.853 181.62 114.35 43.8 2 9 6 -2.6 8.23 -1 4 1 0.2 10-17 hours +small molecule DB00619 Imatinib 3.47 -4.5 1.46e-02 g/l 493.6027 86.28 148.93 55.54 7 7 2 12.45 8.27 1 5 1 true 3 Following oral administration in healthy volunteers, the elimination half-lives of imatinib and its major active metabolite, the N-demethyl derivative (CGP74588) are approximately 18 and 40 hours, respectively. +small molecule DB00620 Triamcinolone 0.84 -2.7 8.47e-01 g/l 394.4339 115.06 99.38 39.79 2 6 4 11.75 -3.3 0 4 1 true 1.16 88 minutes +small molecule DB00621 Oxandrolone 3.36 -4.3 1.40e-02 g/l 306.4397 46.53 84.75 35.29 0 2 1 -0.53 0 4 1 true 4.2 0.55 hours (1st phage), 9 hours (2nd phase) +small molecule DB00622 Nicardipine 4.34 -5.3 2.47e-03 g/l 479.525 113.69 134.8 49.95 11 6 1 8.18 1 3 1 true 3.82 8.6 hours +small molecule DB00623 Fluphenazine 4.4 -4.4 1.90e-02 g/l 437.522 29.95 117.27 44.92 7 4 1 15.59 8.21 1 4 1 true 4.36 7.9 +small molecule DB00624 Testosterone 2.99 -3.9 3.33e-02 g/l 288.4244 37.3 84.43 34.02 0 2 1 19.09 -0.88 0 4 1 true 3.32 10-100 minutes +small molecule DB00625 Efavirenz 3.89 -4.6 8.55e-03 g/l 315.675 38.33 71.34 26.81 3 2 1 12.52 -1.5 0 3 1 true 4.6 40-55 hours +small molecule DB00626 Bacitracin -2.9 -4.8 2.45e-02 g/l 1422.693 530.87 363.14 147.15 31 20 17 3.19 9.63 0 4 0 -0.8 +small molecule DB00627 Niacin 0.29 -0.17 8.31e+01 g/l 123.1094 50.19 31.16 11.3 1 3 1 2.79 4.19 -1 1 1 true 0.36 4.75 (at 25 °C) 20-45 minutes. +small molecule DB00628 Clorazepate 2.68 -4.1 2.48e-02 g/l 314.723 78.76 82.68 30.63 2 4 2 3.32 -0.64 -1 3 1 true 3 The serum half-life is about 2 days. Nordiazepam, the primary metabolite, quickly appears in the blood and is eliminated from the plasma with an apparent half-life of about 40 to 50 hours. +small molecule DB00629 Guanabenz 2.25 -3.4 8.89e-02 g/l 231.082 76.76 58.15 21.58 2 4 2 6.82 0 1 1 true 3.2 6 hours. +small molecule DB00630 Alendronate -1.3 -1.2 1.69e+01 g/l 249.096 161.31 47.37 19.4 5 8 6 0.69 9.91 -1 0 1 -4.3 2.72 (at 25 °C) >10 years +small molecule DB00631 Clofarabine 0.32 -1.8 4.89e+00 g/l 303.677 119.31 67 26.06 2 7 3 12.71 1.3 0 3 1 true 0 The terminal half-life is estimated to be 5.2 hours. +small molecule DB00632 Docosanol 9.31 -7.2 1.96e-05 g/l 326.6 20.23 104.95 47.27 20 1 1 16.84 -2 0 0 0 9 +small molecule DB00633 Dexmedetomidine 3.28 -3.1 1.74e-01 g/l 200.2795 28.68 62.98 23.32 2 1 1 14.09 6.54 0 2 1 true 2.8 7.1 2 hours +small molecule DB00634 Sulfacetamide 0.15 -1.7 4.21e+00 g/l 214.242 89.26 52.48 20.49 1 4 2 4.3 2.14 -1 1 1 true -0.96 7-12.8 hours +small molecule DB00635 Prednisone 2.07 -3.5 1.11e-01 g/l 358.4281 91.67 97.57 38.17 2 5 2 12.58 -3.3 0 4 1 true 1.46 Half life of both the immediate- and delayed- release formulation is 2 to 3 hours. +small molecule DB00636 Clofibrate 3.99 -3.9 2.90e-02 g/l 242.699 35.53 62.14 24.7 5 2 0 -4.9 0 1 1 true 3.3 Half-life in normal volunteers averages 18 to 22 hours (range 14 to 35 hours) but can vary by up to 7 hours in the same subject at different times. +small molecule DB00637 Astemizole 5.92 -5.6 1.20e-03 g/l 458.5703 42.32 135.64 52.08 8 4 1 8.75 1 5 1 5.8 1 day +small molecule DB00638 Inulin -62 6179.3581 3038.93 1251.4 149 191 116 11.27 -4 0 38 0 2-4 hours +small molecule DB00639 Butoconazole 6.7 -5.7 8.18e-04 g/l 411.776 17.82 108.99 41.01 7 1 0 6.78 0 3 1 6.7 +small molecule DB00640 Adenosine -1.2 -1.3 1.40e+01 g/l 267.2413 139.54 63.2 25.27 2 8 4 12.45 4.99 0 3 1 true -1.05 Less than 10 secs +small molecule DB00641 Simvastatin 4.51 -4.5 1.22e-02 g/l 418.5662 72.83 117.68 47.85 7 3 1 14.91 -2.8 0 3 1 true 4.68 3 hours +small molecule DB00642 Pemetrexed 0.11 -4 4.55e-02 g/l 427.4106 186.97 109.45 43.04 9 9 6 3.34 0.96 -2 3 1 -1.5 3.5 hours +small molecule DB00643 Mebendazole 2.95 -3.9 3.87e-02 g/l 295.2927 84.08 81.5 31.1 4 4 2 8.44 3.93 0 3 1 true 2.83 2.5 to 5.5 hours (range 2.5 to 9 hours) in patients with normal hepatic function. Approximately 35 hours in patients with impaired hepatic function (cholestasis). +small molecule DB00644 Gonadorelin -0.09 -4.3 5.88e-02 g/l 1182.2901 474.63 302.51 121.19 31 17 16 9.47 11.16 2 6 0 -3.6 Very short, initial, 2 to 10 minutes; terminal, 10 to 40 minutes +small molecule DB00645 Dyclonine 4.11 -3.8 4.60e-02 g/l 289.4125 29.54 87.07 35.14 8 3 0 15.88 8.36 1 2 1 true 3.7 Approximately 30 to 60 minutes. +small molecule DB00646 Nystatin -2.8 -4.2 6.60e-02 g/l 926.0949 327.45 245.18 102.11 3 17 12 3.62 9.11 0 2 0 0.5 +small molecule DB00647 Dextropropoxyphene 4.06 -4.9 4.19e-03 g/l 339.4712 29.54 102.88 38.86 9 2 0 9.52 1 2 1 true 4.18 6-12 hours +small molecule DB00648 Mitotane 6.08 -7.5 9.42e-06 g/l 320.041 0 79.97 29.93 3 0 0 0 2 1 6 18-159 days +small molecule DB00649 Stavudine -0.73 -0.74 4.05e+01 g/l 224.2133 78.87 55.32 21.33 2 4 2 9.95 -3 0 2 1 true -0.72 0.8-1.5 hours (in adults) +small molecule DB00650 Leucovorin -1.1 -3.2 3.00e-01 g/l 473.4393 215.55 126.46 44.58 9 12 7 3.27 2.69 -2 3 0 -3.2 6.2 hours +small molecule DB00651 Dyphylline -0.98 -1.2 1.43e+01 g/l 254.2426 98.9 62.09 24.65 3 5 2 13.91 -0.97 0 2 1 true -1.9 2 hours (range 1.8 - 2.1 hours) +small molecule DB00652 Pentazocine 4.44 -3.4 1.22e-01 g/l 285.4238 23.47 89.8 33.86 2 2 1 7.59 12.4 1 3 1 true 4.64 8.88 2 to 3 hours +small molecule DB00653 Magnesium Sulfate -0.84 120.368 80.26 11.53 5.81 0 4 0 -3 -2 0 1 true -0.91 43.2 hours (for newborns) +small molecule DB00654 Latanoprost 4.16 -4.5 1.29e-02 g/l 432.5928 86.99 124.34 50.71 14 4 3 14.47 -2.7 0 2 1 true 4.4 17 minutes +small molecule DB00655 Estrone 4.03 -4.8 3.94e-03 g/l 270.3661 37.3 79.08 31.27 0 2 1 10.33 -5.4 0 4 1 true 3.13 19 hours +small molecule DB00656 Trazodone 2.68 -3.1 2.90e-01 g/l 371.864 42.39 105.88 40.12 5 4 0 7.09 1 4 1 true 2.9 Undergoes biphasic elimination with an initial phase t1/2 α of 3-6 hours and a terminal phase t1/2 β of 5-9 hours. +small molecule DB00657 Mecamylamine 3.13 -3.1 1.24e-01 g/l 167.2911 12.03 51.83 20.74 1 1 1 10.88 1 2 1 true 2.7 +small molecule DB00658 Sevelamer 0.68 149.619 12.53 20.06 8.38 2 1 0 -4.2 0 1 1 true 0.559 +small molecule DB00659 Acamprosate -1.8 -0.98 1.88e+01 g/l 181.21 83.47 38.91 17.17 4 4 2 -1.1 -0.47 -1 0 1 true -1.1 20 - 33 hours +small molecule DB00660 Metaxalone 1.63 -2.2 1.28e+00 g/l 221.2524 47.56 59.32 23.74 3 2 1 13.14 -4.9 0 2 1 true 2.3 9.2 (+/- 4.8) hours +small molecule DB00661 Verapamil 5.23 -5.1 3.94e-03 g/l 454.6016 63.95 132.65 51.7 13 6 0 9.68 1 2 0 3.79 8.92 2.8-7.4 hours +small molecule DB00662 Trimethobenzamide 2.44 -4 3.98e-02 g/l 388.4574 69.26 108.52 43.19 10 6 1 14.36 8.77 1 2 1 true 2.29 8.78 The mean elimination half-life of trimethobenzamide is 7 to 9 hours. +small molecule DB00663 Flumethasone Pivalate 3.21 -4.7 1.07e-02 g/l 494.5679 100.9 125.17 50.96 5 5 2 12.44 -3.4 0 4 1 true 3.86 +small molecule DB00664 Sulfametopyrazine 0.41 -2.8 4.06e-01 g/l 280.303 107.2 70.37 27.12 3 6 2 5.91 1.98 -1 2 1 true 0.70 +small molecule DB00665 Nilutamide 1.74 -4.9 4.19e-03 g/l 317.2207 95.23 68.23 25.88 3 4 1 15.01 -4.4 0 2 1 true 1.8 38.0-59.1 hours +small molecule DB00666 Nafarelin 1.21 -4.9 1.66e-02 g/l 1322.4713 472.13 357.8 137.29 33 17 17 9.49 11.92 1 8 0 3 hours +small molecule DB00667 Histamine Phosphate -1 307.1354 54.7 32.23 11.98 2 2 2 13.5 9.79 2 1 1 true -3.541 +small molecule DB00668 Epinephrine -0.82 -0.99 1.86e+01 g/l 183.2044 72.72 49.23 19.04 3 4 4 9.69 8.91 1 1 1 true -1.37 8.59 (at 25 °C) 2 minutes +small molecule DB00669 Sumatriptan 1.17 -3.4 1.27e-01 g/l 295.4 65.2 82.08 32.31 5 3 2 11.24 9.54 1 2 1 true 0.93 2.5 hours +small molecule DB00670 Pirenzepine 1.26 -2.7 6.82e-01 g/l 351.4023 68.78 100.93 37.11 2 5 1 9.57 7.59 1 4 1 true 0.6 +small molecule DB00671 Cefixime 0.25 -3.6 1.04e-01 g/l 453.45 184.51 104.91 41.62 8 10 4 3.45 2.92 -2 3 1 true -0.4 3-4 hours (may range up to 9 hours). In severe renal impairment (5 to 20 mL/min creatinine clearance), the half-life increased to an average of 11.5 hours. +small molecule DB00672 Chlorpropamide 2.15 -3.2 1.57e-01 g/l 276.74 75.27 65.43 27.06 3 3 2 4.33 -1 1 1 true 2.27 5.13 Approximately 36 hours with interindividual variation ranging from 25-60 hours. Duration of effect persists for at least 24 hours. +small molecule DB00673 Aprepitant 2.44 -4.4 1.94e-02 g/l 534.4267 75.19 116.93 45.56 8 5 2 9.65 3.51 0 4 0 4.5 9-13 hours +small molecule DB00674 Galantamine 1.39 -2.2 1.70e+00 g/l 287.3535 41.93 82.3 31.4 1 4 1 14.81 8.91 1 4 1 true 1.8 7 hours +small molecule DB00675 Tamoxifen 5.93 -5.6 1.02e-03 g/l 371.5146 12.47 128.43 44.19 8 2 0 8.76 1 3 1 7.1 The decline in tamoxifen plasma concentrations is biphasic with a terminal elimination half-life of approximately 5 to 7 days. The estimated half-life of N-desmethyl tamoxifen is 14 days. +small molecule DB00676 Benzyl Benzoate 3.43 -4 1.98e-02 g/l 212.2439 26.3 62.7 22.85 4 1 0 -6.9 0 2 1 true 3.97 +small molecule DB00677 Isoflurophate 1.1 -1.4 6.78e+00 g/l 184.1457 35.53 40.89 16.75 4 1 0 -9.6 0 0 1 true 1.17 +small molecule DB00678 Losartan 4.5 -5 4.70e-03 g/l 422.911 92.51 131.85 44.86 8 5 2 7.4 4.12 0 4 1 6.1 5.5 The terminal t1/2 of losartan is 2 hours. The active metabolite has a half-life of 6-9 hours. +small molecule DB00679 Thioridazine 5.93 -5.6 8.55e-04 g/l 370.575 6.48 113.52 43.26 4 2 0 8.93 1 4 1 5.90 9.5 21-25 hours +small molecule DB00680 Moricizine 3.04 -4.1 3.39e-02 g/l 427.517 71.11 118.88 45.27 6 5 1 12.9 6.73 0 4 1 true 2.98 2 hours (range 1.5-3.5 hours). +small molecule DB00681 Amphotericin B -0.66 -4 8.19e-02 g/l 924.079 319.61 244.67 99.45 3 17 12 3.58 9.11 0 3 0 0.8 An elimination half-life of approximately 15 days follows an initial plasma half-life of about 24 hours. +small molecule DB00682 Warfarin 2.41 -3.8 4.72e-02 g/l 308.3279 63.6 86.86 31.93 4 3 1 6.33 -6.6 -1 3 1 true 2.70 5.08 R-warfarin t1/2=37-89 hours; S-warfarin t1/2=21-43 hours. +small molecule DB00683 Midazolam 3.89 -4.5 9.87e-03 g/l 325.767 30.18 99.43 32.7 1 2 0 6.57 0 4 1 true Intravenous, healthy adults = 1.8 to 6.4 hours (mean of 3 hours) +small molecule DB00684 Tobramycin -3 -0.94 5.37e+01 g/l 467.5145 268.17 106.69 47.18 6 14 10 12.54 9.83 5 3 0 -5.8 The elimination half-life of tobramycin from serum is approximately 2 hours after intravenous (IV) administration. +small molecule DB00685 Trovafloxacin 0.86 -3.8 7.04e-02 g/l 416.3533 99.76 101.04 38.34 3 7 2 5.41 9.44 0 5 1 true 0.31 Following oral administration, half-life ranged from 9.1 hours to 12.2 hours over the dosage range of 100 to 200 mg tablets. Following intravenous infusion, half-life ranged from 9.4 to 12.7 hours over a dosage range of 100 to 300 mg. +small molecule DB00686 Pentosan Polysulfate -2.5 -2.2 3.49e+00 g/l 602.497 322.55 96.38 46.17 10 17 6 -2.9 -3.6 -4 2 0 -8 4.8 hours +small molecule DB00687 Fludrocortisone 1.35 -3.2 2.24e-01 g/l 380.4504 94.83 96.93 39.6 2 5 3 12.55 -3.3 0 4 1 true 1.67 3.5 hours +small molecule DB00688 Mycophenolate mofetil 2.17 -3.7 9.50e-02 g/l 433.4947 94.53 117.1 45.55 10 6 1 9.76 6.19 0 3 1 true 2.5 The mean elimination half-life for mycophenolic acid (the active metabolite) ranges from 8-16 hours, while that of the MPAG metabolite ranges from 13-17 hours. +small molecule DB00689 Cephaloglycin 0.54 -3.4 1.48e-01 g/l 405.425 139.03 99.9 37.64 7 6 3 3.34 7.44 0 3 1 true -0.3 +small molecule DB00690 Flurazepam 3.81 -4.6 1.00e-02 g/l 387.878 35.91 107.54 41.22 6 3 0 8.71 1 3 1 true 3.8 The mean apparent half-life of flurazepam is 2.3 hours. The half life of elimination of N1-des-alkyl- flurazepam ranged from 47 to 100 hours +small molecule DB00691 Moexipril 1.52 -4.9 5.85e-03 g/l 498.5681 114.4 132.88 53.55 12 7 2 3.46 5.2 -1 3 1 true 2.7 Moexipril elimination half-life is approximately 1 hour. Moexiprilat elimination half-life is 2 to 9 hours. +small molecule DB00692 Phentolamine 2.91 -3 2.72e-01 g/l 281.3523 47.86 84.25 31.37 4 4 2 9.78 9.02 1 3 1 true 3.3 19 minutes +small molecule DB00693 Fluorescein 2.64 -4.1 2.55e-02 g/l 332.3063 75.99 91.22 33.14 0 3 2 8.72 -6 0 5 1 true 3.4 +small molecule DB00694 Daunorubicin 1.68 -2.9 6.27e-01 g/l 527.5199 185.84 132.89 52.94 4 11 5 9.53 8.94 1 5 0 1.83 18.5 hours +small molecule DB00695 Furosemide 2.71 -3.5 1.18e-01 g/l 330.744 122.63 77.47 30.55 5 5 3 4.25 -1.5 -1 2 1 true 2.03 2 hours +small molecule DB00696 Ergotamine 2.95 -3.4 2.23e-01 g/l 581.6615 118.21 160.17 61.69 4 6 3 9.7 7.78 1 8 1 2 2 hours +small molecule DB00697 Tizanidine 1.6 -3.3 1.33e-01 g/l 253.711 62.2 64.77 23.97 1 5 2 7.49 1 3 1 true 1.4 2.5 hours +small molecule DB00698 Nitrofurantoin 0.03 -2.8 4.15e-01 g/l 238.157 120.73 53.11 19.75 3 5 1 9.23 -2.2 0 2 1 true -0.47 7.2 0.3-1 hour +small molecule DB00699 Nicergoline 3.99 -4.6 1.27e-02 g/l 484.386 56.59 123.3 48.08 5 4 0 8.14 1 5 1 true 3.3 +small molecule DB00700 Eplerenone 1.67 -4.7 9.03e-03 g/l 414.4914 82.2 106.68 43.79 2 4 0 15.11 -4.2 0 6 1 true 1.3 4-6 hours +small molecule DB00701 Amprenavir 1.85 -4 4.91e-02 g/l 505.627 131.19 134.08 53.6 11 6 3 13.61 2.39 0 3 0 7.1-10.6 hours +small molecule DB00702 Icodextrin +small molecule DB00703 Methazolamide -0.2 -2.1 1.74e+00 g/l 236.272 105.19 51.3 21.17 1 6 1 10.06 -3.6 0 1 1 true 0.13 7.30 14 hours +small molecule DB00704 Naltrexone 2.07 -2 3.07e+00 g/l 341.4009 70 91.5 35.97 2 5 2 7.39 11.54 1 6 1 true 1.92 4 hours for naltrexone and 13 hours for the active metabolite 6 beta-naltrexol. +small molecule DB00705 Delavirdine 2.77 -3.7 8.60e-02 g/l 456.561 110.43 126.64 50.01 5 6 3 9.39 6.82 0 4 1 true 2.8 5.8 hours +small molecule DB00706 Tamsulosin 3.05 -4.8 6.55e-03 g/l 408.512 99.88 108.86 43.95 11 6 2 9.93 9.28 1 2 1 true 2.3 5-7 hours +small molecule DB00707 Porfimer 5.55 1676.0053 379.65 496.6 199.95 25 21 11 2.8 10-452 hours +small molecule DB00708 Sufentanil 3.4 -4.5 1.20e-02 g/l 386.551 32.78 111.42 43.85 8 3 0 8.86 1 3 1 true 3.95 265 minutes +small molecule DB00709 Lamivudine -1.3 -1.9 2.76e+00 g/l 229.256 88.15 55.16 21.7 2 5 2 14.29 -0.16 0 2 1 true -1.4 5 to 7 hours (healthy or HBV-infected patients) +small molecule DB00710 Ibandronate 0.26 -1.4 1.34e+01 g/l 319.2289 138.53 71.16 29.51 9 8 5 0.66 9.93 -1 0 1 true -2.1 10-60 hours +small molecule DB00711 Diethylcarbamazine 0.9 0.07 2.36e+02 g/l 199.2932 26.79 58.28 22.89 2 2 0 6.9 0 1 1 true 0.1 Approximately 8 hours. +small molecule DB00712 Flurbiprofen 3.57 -4 2.49e-02 g/l 244.2609 37.3 67.29 25.23 3 2 1 4.42 -1 2 1 true 4.16 R-flurbiprofen, 4.7 hours; S-flurbiprofen, 5.7 hours +small molecule DB00713 Oxacillin 2.05 -3.7 8.62e-02 g/l 401.436 112.74 101.83 39.61 4 5 2 3.75 -0.12 -1 4 1 true 2.38 2.72 20 to 30 minutes +small molecule DB00714 Apomorphine 2.51 -2.7 5.10e-01 g/l 267.3224 43.7 79.99 29.7 0 3 2 6.58 13.25 0 4 1 true 3.1 8.92 40 minutes (range 30 - 60 minutes) +small molecule DB00715 Paroxetine 3.1 -4.6 8.53e-03 g/l 329.3654 39.72 88.02 34.48 4 4 1 9.77 1 4 1 true 3.6 21-24 hours +small molecule DB00716 Nedocromil 2.18 -3.9 4.59e-02 g/l 371.3408 121.21 98.09 36.95 5 8 2 2.28 -4.2 -2 3 1 true 2.22 ~3.3 hours +small molecule DB00717 Norethindrone 2.72 -4.7 6.68e-03 g/l 298.4192 37.3 87.42 34.71 0 2 1 17.59 -1.7 0 4 1 true 2.97 8.51 ± 2.19 (when a single dose is given to healthy women) +small molecule DB00718 Adefovir Dipivoxil 1.49 -2.9 6.33e-01 g/l 501.4705 166.98 119.99 49 15 8 1 18.59 5.13 0 2 0 1.91 Plasma adefovir concentrations declined in a biexponential manner with a terminal elimination half-life of 7.48 ± 1.65 hours. +small molecule DB00719 Azatadine 3.67 -3.4 1.13e-01 g/l 290.4021 16.13 101.53 34.01 0 2 0 7.91 1 4 1 true 3.59 +small molecule DB00720 Clodronate 0.16 -1.5 7.47e+00 g/l 244.892 115.06 38.21 15.3 2 6 4 0.62 -2 0 1 true -2.4 Approximately 13 hours. +small molecule DB00721 Procaine 2.1 -1.5 6.81e+00 g/l 236.3101 55.56 70.3 26.81 7 3 1 8.96 1 1 1 true 2.14 8.05 (at 15 °C) 7.7 minutes +small molecule DB00722 Lisinopril -1.2 -3.3 2.16e-01 g/l 405.4879 132.96 107.37 43.5 12 7 4 3.17 10.21 0 2 1 true -1.01 2.5 (at 25 °C) Effective half life of accumulation following multiple dosing is 12 hours. +small molecule DB00723 Methoxamine 0.41 -1.4 9.21e+00 g/l 211.2576 64.71 57.84 22.79 4 4 2 13.61 9.28 1 1 1 true 0.8 +small molecule DB00724 Imiquimod 2.83 -3 2.47e-01 g/l 240.3036 56.73 72.54 26.67 2 3 1 5.4 0 3 1 true 2.7 20 hours (topical dose), 2 hours (subcutaneous dose) +small molecule DB00725 Homatropine Methylbromide -1.9 -4.8 5.20e-03 g/l 370.281 46.53 91.72 31.18 4 2 1 11.99 -4.1 1 3 1 true 3.421 +small molecule DB00726 Trimipramine 4.67 -4 2.60e-02 g/l 294.4338 6.48 95.02 35.67 4 2 0 9.42 1 3 1 true 4.2 11-18 hrs +small molecule DB00727 Nitroglycerin 1.25 -3 2.04e-01 g/l 227.0865 165.15 40.6 15.56 8 9 0 -5.6 0 0 1 true 1.62 3 minutes +small molecule DB00728 Rocuronium 2.71 -7.3 2.84e-05 g/l 529.7742 59 161.65 62.87 6 4 1 14.59 7.96 2 6 1 The rapid distribution half-life is 1-2 minutes and the slower distribution half-life is 14-18 minutes. Renal impairment has no net effect on half-life, however, half-life is almost doubled in patients with impaired liver function. +small molecule DB00729 Diphemanil Methylsulfate 1.12 -6.3 2.04e-04 g/l 389.508 0 111.69 33.56 3 0 0 1 3 1 true 2.57 +small molecule DB00730 Thiabendazole 2.47 -3.2 1.38e-01 g/l 201.248 41.57 64.91 21.02 1 2 1 10.28 4.08 0 3 1 true 2.47 4.64 (at 25 °C) The half-life for thiabendazole in both normal and anephric patients is 1.2 hours (range 0.9 to 2 hours). The half-life for the 5-hydroxythiabendazole metabolite in both normal and anephric patients is 1.7 hours (range 1.4 to 2 hours). +small molecule DB00731 Nateglinide 3.59 -4.6 8.48e-03 g/l 317.4226 66.4 89.46 35.57 6 3 2 4 -0.38 -1 2 1 true 2.4 1.5 hours +small molecule DB00732 Atracurium 3.41 -7.6 2.32e-05 g/l 929.145 126.44 280.68 104.67 26 10 0 19.02 -4.1 2 6 0 The elimination half-life is approximately 20 minutes. +small molecule DB00733 Pralidoxime -3 -3.1 1.49e-01 g/l 137.1592 36.47 40.33 14.44 1 2 1 5.78 -1.1 0 1 1 true 1.564 74-77 minutes +small molecule DB00734 Risperidone 3.27 -3.4 1.71e-01 g/l 410.4845 61.94 114.55 45.27 4 4 0 8.76 1 5 1 true 2.5 20-24 hours +small molecule DB00735 Naftifine 4.96 -6.1 2.29e-04 g/l 287.3981 3.24 95.98 34.05 5 1 0 9.08 1 3 1 5.4 Approximately 2 to 3 days following topical administration. +small molecule DB00736 Esomeprazole 1.66 -3 3.53e-01 g/l 345.416 77.1 93.66 35.81 5 5 1 9.68 4.77 0 3 1 true 0.6 1-1.5 hours +small molecule DB00737 Meclizine 5.59 -5.6 1.03e-03 g/l 390.948 6.48 119.39 44.87 5 2 0 8.16 1 4 1 5.8 6 hours +small molecule DB00738 Pentamidine 1.32 -4.2 2.36e-02 g/l 340.4195 118.2 120.53 38.85 10 6 4 12.13 2 2 1 true 4 9.1-13.2 hours +small molecule DB00739 Hetacillin 0.85 -2.9 5.12e-01 g/l 389.469 89.95 99.9 39.58 3 5 2 3.63 5.47 -1 4 1 true 1.3 +small molecule DB00740 Riluzole 2.83 -3.8 3.95e-02 g/l 234.198 48.14 44.37 18.59 2 3 1 16.44 4.57 0 2 1 true 2.3 The mean elimination half-life of riluzole is 12 hours (CV=35%) after repeated doses. +small molecule DB00741 Hydrocortisone 1.79 -3.3 1.99e-01 g/l 362.4599 94.83 97.4 39.55 2 5 3 12.58 -2.8 0 4 1 true 1.61 6-8 hours +small molecule DB00742 Mannitol -2.7 0.1 2.29e+02 g/l 182.1718 121.38 38.4 16.82 5 6 6 12.59 -3 0 0 1 -3.10 13.5 (at 25 °C) 100 minutes +small molecule DB00743 Gadobenate Dimeglumine -4.1 1058.15 213.94 154.36 48.51 32 14 2 0.085 9.58 -4 1 0 1 hour +small molecule DB00744 Zileuton 2.01 -3.6 5.39e-02 g/l 236.29 66.56 61.96 24.14 2 2 2 8.84 -5.5 0 2 1 true 0.9 2.5 hours +small molecule DB00745 Modafinil 1.75 -2.6 6.22e-01 g/l 273.35 60.16 77.39 28.71 5 2 1 8.84 -4.4 0 2 1 true 0.6 23-215 hours +small molecule DB00746 Deferoxamine 0.93 -3.8 9.90e-02 g/l 560.684 205.84 144.95 62.41 23 9 6 7.92 10.23 1 0 0 -2.2 Biphasic elimination pattern in healthy volunteers with a first rapid phase half life of 1 hour and a second slow phase half-life of 6 hours. +small molecule DB00747 Scopolamine 1.4 -1.7 6.61e+00 g/l 303.3529 62.3 79.72 31.41 5 4 1 15.15 6.95 0 4 1 true 0.98 7.75 (at 25 °C) 4.5 hours +small molecule DB00748 Carbinoxamine 3.03 -3.1 2.28e-01 g/l 290.788 25.36 82.13 31.7 6 3 0 8.87 1 2 1 true 2.6 10 to 20 hours +small molecule DB00749 Etodolac 3.39 -3.9 3.92e-02 g/l 287.3535 62.32 81.16 31.94 4 3 2 4.73 -4.2 -1 3 1 true 2.5 4.65 Terminal t1/2, 7.3 ± 4.0 hours. Distribution t1/2, 0.71 ± 0.50 hours +small molecule DB00750 Prilocaine 1.87 -2.8 3.26e-01 g/l 220.3107 41.13 67.86 25.98 5 2 2 13.51 8.82 1 1 1 true 2.11 +small molecule DB00751 Epinastine 2.53 -3.2 1.63e-01 g/l 249.3104 41.62 76.9 27.33 0 3 1 8.77 1 4 1 true 3.51 12 hours +small molecule DB00752 Tranylcypromine 1.5 -1.9 1.49e+00 g/l 133.1903 26.02 41.7 15.33 1 1 1 9.62 1 2 1 true 1.58 1.5-3.2 hours in patients with normal renal and hepatic function +small molecule DB00753 Isoflurane 2.3 -1.7 3.56e+00 g/l 184.492 9.23 23.04 9.73 3 1 0 -4.7 0 0 1 true 2.06 +small molecule DB00754 Ethotoin 1.11 -1.9 2.38e+00 g/l 204.2252 49.41 55.05 20.68 2 2 1 11.29 -8.4 0 2 1 true 1.05 3 to 9 hours +small molecule DB00755 Tretinoin 5.66 -4.8 4.77e-03 g/l 300.4351 37.3 97.79 36.62 5 2 1 5 -1 1 1 6.30 0.5-2 hours +small molecule DB00756 Hexachlorophene 6.77 -6 4.33e-04 g/l 406.904 40.46 88.59 34.07 2 2 2 5.15 -7.4 -1 2 1 7.54 4.95 +small molecule DB00757 Dolasetron 2.41 -3.1 2.61e-01 g/l 324.3737 62.4 89.34 33.69 3 3 1 12.18 6.88 0 5 1 true 2.1 8.1 hours +small molecule DB00758 Clopidogrel 3.84 -4.4 1.18e-02 g/l 321.822 29.54 84.93 33.19 4 2 0 5.14 0 3 1 true 2.5 Carboxylic acid derivative: 8 hours (after single and multiple doses). Covalent binding to platelets has accounted for 2% of radiolabeled clopidogrel with a half-life of 11 days. +small molecule DB00759 Tetracycline -0.56 -2.5 1.33e+00 g/l 444.4346 181.62 114.19 43.03 2 9 6 -2.2 8.24 -1 4 1 -1.30 3.3 (at 25 °C) 6-12 hours +small molecule DB00760 Meropenem -0.69 -1.8 5.63e+00 g/l 383.463 110.18 97.89 39.29 5 6 3 3.47 9.39 0 3 1 true -0.6 Approximately 1 hour in adults and children 2 years of age and older with normal renal function. Approximately 1.5 hours in children 3 months to 2 years of age. +small molecule DB00761 Potassium Chloride 0.2 74.551 0 0 1.78 0 0 0 -7 -1 0 1 true +small molecule DB00762 Irinotecan 3.94 -3.7 1.07e-01 g/l 586.678 112.51 161.33 65.27 5 6 1 11.71 9.47 1 7 1 3.2 The half life of irinotecan is about 6 - 12 hours. The terminal elimination half-life of the active metabolite, SN-38 is 10 - 20 hours. +small molecule DB00763 Methimazole -0.38 -1 1.13e+01 g/l 114.169 15.27 33.23 11.64 0 0 1 10.41 -3 0 1 1 true -0.34 5-6 hours +small molecule DB00764 Mometasone 2.81 -4.9 5.23e-03 g/l 427.361 74.6 110.29 43.82 2 4 2 12.48 -3.3 0 4 1 true 2.1 5.8 hours +small molecule DB00765 Metyrosine -1.9 -1.9 2.48e+00 g/l 195.2151 83.55 51.81 19.9 3 4 3 2.06 9.93 0 1 1 true -1.7 3.4 to 3.7 hours +small molecule DB00766 Clavulanate -1.2 0.23 3.37e+02 g/l 199.1608 87.07 44.25 18.13 2 5 2 3.32 -2.6 -1 2 1 true -1.5 1.0 hour +small molecule DB00767 Benzquinamide 2.49 -2.9 4.90e-01 g/l 404.4999 68.31 110.47 45.27 7 5 0 19.61 7.5 1 3 1 true 1.7 1-1.6 hours (for all formulations) +small molecule DB00768 Olopatadine 3.99 -4 3.13e-02 g/l 337.4122 49.77 109.55 37.44 5 4 1 3.78 9.76 0 3 1 true 3.4 3 hours +small molecule DB00769 Hydrocortamate 2.82 -3.8 8.55e-02 g/l 475.6175 104.14 129.48 53.29 8 6 2 12.61 6.43 0 4 1 true 1.2 +small molecule DB00770 Alprostadil 3.04 -3.6 7.88e-02 g/l 354.481 94.83 98.32 41.88 13 5 3 4.35 -1.6 -1 1 1 true 3.20 4.85 (at 25 °C) 5 to 10 minutes (after a single dose), in healthy adults and neonates. +small molecule DB00771 Clidinium -0.5 -6 3.77e-04 g/l 352.4467 46.53 112.14 38.76 5 2 1 11.05 -4.5 1 4 1 true +small molecule DB00772 Malathion 2.67 -3.3 1.65e-01 g/l 330.358 71.06 78.18 31.66 11 2 0 -6.8 0 0 1 true 2.36 8-24 hours +small molecule DB00773 Etoposide 0.73 -2.8 9.78e-01 g/l 588.5566 160.83 139.02 58.77 5 12 3 9.33 -3.7 0 7 0 0.60 4-11 hours +small molecule DB00774 Hydroflumethiazide 0.44 -2.6 8.58e-01 g/l 331.292 118.36 64.28 25.68 2 5 3 9.07 -2.7 0 2 1 true 0.36 8.9 It appears to have a biphasic biological half-life with an estimated alpha-phase of about 2 hours and an estimated beta-phase of about 17 hours +small molecule DB00775 Tirofiban 1.78 -5.1 3.17e-03 g/l 440.597 104.73 117.48 49.27 13 6 3 3.17 10.21 0 2 1 true 1.4 2 hours +small molecule DB00776 Oxcarbazepine 1.76 -3.2 1.60e-01 g/l 252.268 63.4 71.56 25.72 0 2 1 12.92 -4.3 0 3 1 true 1.5 The half-life of the parent is about 2 hours, while the half-life of MHD is about 9 hours, so that MHD is responsible for most anti-epileptic activity. +small molecule DB00777 Propiomazine 4.53 -4.7 7.03e-03 g/l 340.482 23.55 103.53 38.62 5 3 0 16.64 8.32 1 3 1 true 4.79 +small molecule DB00778 Roxithromycin 2.9 -3.6 1.87e-01 g/l 837.0465 216.89 211.24 91.84 13 16 5 12.45 9.08 1 3 0 1.7 12 hours +small molecule DB00779 Nalidixic Acid 0.95 -2 2.30e+00 g/l 232.2353 70.5 62.82 23.65 2 5 1 5.95 4.68 -1 2 1 true 1.59 8.6 1.1 to 2.5 hours in healthy adult patients, and up to 21 hours in patients with impaired renal function. +small molecule DB00780 Phenelzine 1.2 -1.1 1.11e+01 g/l 136.1943 38.05 54.26 15.8 3 2 2 5.55 0 1 1 true 1.1 1.2-11.6 hours following single dose administration. Multiple-dose pharmacokinetics have not been studied. +small molecule DB00781 Polymyxin B Sulfate -0.89 -4.2 7.44e-02 g/l 1203.4767 490.66 313.22 129.71 29 18 18 11.57 10.23 5 2 0 -4.861 +small molecule DB00782 Propantheline 2.66 -6.8 7.22e-05 g/l 368.4892 35.53 119.25 40.87 7 1 0 18.1 -7.2 1 3 1 true +small molecule DB00783 Estradiol 3.57 -4.1 2.13e-02 g/l 272.382 40.46 79.9 32.13 0 2 2 10.33 -0.88 0 4 1 true 4.01 36 hours +small molecule DB00784 Mefenamic acid 4.58 -4.2 1.37e-02 g/l 241.2851 49.33 71.88 26.22 3 3 2 3.89 -1.6 -1 2 1 5.12 4.2 2 hours +small molecule DB00785 Cryptenamine +small molecule DB00786 Marimastat 0.41 -2 3.38e+00 g/l 331.4079 127.76 84.2 34.99 8 5 5 8.61 -1 0 0 1 true 0.4 +small molecule DB00787 Aciclovir -0.95 -1.4 9.08e+00 g/l 225.2046 114.76 54.63 21.51 4 7 3 7.99 2.63 0 2 1 true -1.56 2.27 and 9.25 2.5-3.3 hours +small molecule DB00788 Naproxen 3.29 -3.6 5.11e-02 g/l 230.2592 46.53 64.85 24.81 3 3 1 4.19 -4.8 -1 2 1 true 3.18 4.15 The observed terminal elimination half-life is approximately 15 hours. +small molecule DB00789 Gadopentetate dimeglumine -6.4 938 204.71 118.96 34.17 28 13 2 0.094 9.59 -4 0 0 Distribution half life 12 minutes, elimination half 100 minutes +small molecule DB00790 Perindopril 0.56 -2.5 1.22e+00 g/l 368.4678 95.94 95.69 40 9 5 2 3.79 5.48 -1 2 1 true 2.6 Perindopril, 1.2 hours; Peridoprilat, 30-120 hours. The long half life of peridoprilat is due to its slow dissociation from ACE binding sites. +small molecule DB00791 Uracil mustard 0.79 -2.3 1.32e+00 g/l 252.098 61.44 58.35 22.91 5 3 2 9.05 1.61 0 1 1 true 1.2 +small molecule DB00792 Tripelennamine 3.05 -1.9 2.84e+00 g/l 255.358 19.37 81.27 29.86 6 3 0 8.76 1 2 1 true 3.3 +small molecule DB00793 Haloprogin 4.69 -4.8 6.01e-03 g/l 361.391 9.23 66.88 26.82 3 1 0 -5 0 1 1 true 5.3 +small molecule DB00794 Primidone 0.62 -2.3 1.04e+00 g/l 218.2518 58.2 59.04 22.44 2 2 2 11.5 -6.2 0 2 1 true 0.91 3-23 hours +small molecule DB00795 Sulfasalazine 2.92 -3.9 4.64e-02 g/l 398.393 141.31 104.6 39.69 5 8 3 3.3 2.4 -2 3 1 true 2.5 5-10 hours +small molecule DB00796 Candesartan 4.02 -4.8 7.71e-03 g/l 440.454 118.81 134.92 45.35 7 7 2 2.97 1.71 -1 5 1 6.1 Approximately 9 hours. +small molecule DB00797 Tolazoline 2.05 -2.1 1.36e+00 g/l 160.2157 24.39 49.07 17.94 2 2 1 10.25 1 2 1 true 2.65 10.3 +small molecule DB00798 Gentamicin -1.6 -1.6 1.26e+01 g/l 477.5954 199.73 118.02 51.92 7 12 8 12.55 10.18 5 3 0 -3.1 3-3½ hours in infants one week to six months of age; this increases to 5½ hours in full-term and large premature infants less than one week old. +small molecule DB00799 Tazarotene 5.15 -5.7 7.50e-04 g/l 351.462 39.19 97.88 40.31 5 2 0 1.23 0 3 1 5.6 The half-life of the active form of the drug, tazarotenic acid, is approximately 18 hours in normal and psoriatic patients. +small molecule DB00800 Fenoldopam 2.39 -3 2.72e-01 g/l 305.756 72.72 82.68 30.71 1 4 4 8.12 10.4 1 3 1 true 2 The elimination half-life is about 5 minutes in mild to moderate hypertensives, with little difference between the R (active) and S isomers. +small molecule DB00801 Halazepam 3.52 -5.3 1.70e-03 g/l 352.738 32.67 85.26 31.82 3 2 0 18.88 2.33 0 3 1 true 3.97 +small molecule DB00802 Alfentanil 2.2 -3.2 2.52e-01 g/l 416.5172 81.05 118.59 45.57 9 6 0 7.5 1 3 1 true 2.16 90-111 minutes +small molecule DB00803 Colistin -1.3 -3.7 2.38e-01 g/l 1155.4339 490.66 297.67 125.93 28 18 18 11.6 10.23 5 1 0 -2.4 5 hours +small molecule DB00804 Dicyclomine 5.82 -5 3.27e-03 g/l 309.4867 29.54 91.78 37.39 8 2 0 8.96 1 2 1 true 5.5 +small molecule DB00805 Minaprine 2.15 -3.6 7.01e-02 g/l 298.3828 50.28 91.17 33.82 5 5 1 19.25 6.28 0 3 1 true 2.03 +small molecule DB00806 Pentoxifylline 0.08 -1.7 5.17e+00 g/l 278.307 75.51 73.52 29.27 5 4 0 19.64 -0.93 0 2 1 true 0.29 0.4-0.8 hours +small molecule DB00807 Proparacaine 2.97 -2.3 1.39e+00 g/l 294.3892 64.79 86.04 34 10 4 1 8.96 1 1 1 true 2.5 3.2 +small molecule DB00808 Indapamide 2.52 -4 3.42e-02 g/l 365.835 92.5 103.31 36.34 3 4 2 8.85 0.097 0 3 1 true 2.2 8.8 14 hours (biphasic) +small molecule DB00809 Tropicamide 1.42 -2.9 3.75e-01 g/l 284.3529 53.43 82.53 29.78 6 3 1 15.18 5.02 0 2 1 true 1.3 +small molecule DB00810 Biperiden 4.28 -4.9 4.26e-03 g/l 311.4611 23.47 97.02 36.74 5 2 1 13.82 9.3 1 4 1 true 4.25 +small molecule DB00811 Ribavirin -1.9 -0.87 3.32e+01 g/l 244.2047 143.72 64.57 22.18 3 7 4 11.88 -1.2 0 2 1 true -1.85 9.5 hours +small molecule DB00812 Phenylbutazone 2.81 -3.3 1.44e-01 g/l 308.3743 40.62 88.76 34.15 5 2 0 5.13 -1 3 1 true 3.16 4.5 +small molecule DB00813 Fentanyl 4.12 -4.2 2.40e-02 g/l 336.4705 23.55 103.48 40.03 6 2 0 8.77 1 3 1 true 4.05 7 hours (range 3-12) +small molecule DB00814 Meloxicam 2.28 -3.4 1.54e-01 g/l 351.401 99.6 88.62 34.25 2 5 2 4.47 0.47 -1 3 1 true 3.43 4.08 15-20 hours +small molecule DB00815 Sodium lauryl sulfate 3.86 -4.4 1.21e-02 g/l 288.379 66.43 67.81 31.17 12 3 0 -1.5 -1 0 1 true 1.60 +small molecule DB00816 Orciprenaline -0.32 -1.5 6.92e+00 g/l 211.2576 72.72 58.4 23.12 4 4 4 8.84 9.7 1 1 1 true 1 6 hours +small molecule DB00817 Rosoxacin 1.85 -3.5 1.02e-01 g/l 294.3047 70.5 83.06 30.8 3 5 1 6.18 4.9 -1 3 1 true 3 +small molecule DB00818 Propofol 3.81 -3 1.58e-01 g/l 178.2707 20.23 56.42 21.61 2 1 1 10.98 -5 0 1 1 true 3.79 11.1 (at 20 °C) Initial distribution phase t1/2α=1.8-9.5 minutes. Second redistirubtion phase t1/2β=21-70 minutes. Terminal elimination phase t1/2γ=1.5-31 hours. +small molecule DB00819 Acetazolamide -0.39 -1.9 2.79e+00 g/l 222.245 115.04 47.36 19.16 2 5 2 6.93 -3.3 -1 1 1 true -0.26 7.2 3 to 9 hours +small molecule DB00820 Tadalafil 2.36 -3.2 2.50e-01 g/l 389.404 74.87 104.08 40.92 1 4 1 15.17 -4.2 0 6 1 true 1.7 17.5 hours +small molecule DB00821 Carprofen 4.09 -4.9 3.79e-03 g/l 273.714 53.09 74.16 28.56 2 2 2 4.42 -1 3 1 true 3.8 Approximately 8 hours (range 4.5–9.8 hours) in dogs. +small molecule DB00822 Disulfiram 3.88 -4.4 1.26e-02 g/l 296.539 6.48 88.24 31.6 7 0 0 0 0 1 true 3.88 +small molecule DB00823 Ethynodiol 3.99 -5 3.97e-03 g/l 384.5085 52.6 106.62 44.11 4 2 0 -6.7 0 4 1 true 5 +small molecule DB00824 Enprofylline 0.35 -1.5 5.68e+00 g/l 194.1906 78.09 49.31 18.72 2 3 2 7.83 -0.77 0 2 1 true 0.33 1.9 hours +small molecule DB00825 Menthol 2.68 -2.5 5.58e-01 g/l 156.2652 20.23 47.45 19.69 1 1 1 19.55 -0.81 0 1 1 true 3.40 +small molecule DB00826 Natamycin -3.5 -3.4 2.78e-01 g/l 665.7252 230.99 169.88 68.19 3 13 7 3.58 9.11 0 4 0 1.1 +small molecule DB00827 Cinoxacin 1.25 -2.4 9.61e-01 g/l 262.2182 88.43 73.6 24.72 2 7 1 4.93 -4.6 -1 3 1 true 1.5 The mean serum half-life is 1.5 hours. Half-life in patients with impaired renal function may exceed 10 hours. +small molecule DB00828 Fosfomycin -0.86 -0.47 4.69e+01 g/l 138.059 70.06 25.87 10.8 1 4 2 1.25 -4.3 -1 1 1 true -1.6 5.7 (± 2.8) hours. The elimination half-life is 40 hours in anuric patients undergoing hemodialysis. +small molecule DB00829 Diazepam 2.63 -4.4 1.22e-02 g/l 284.74 32.67 79.81 29.39 1 2 0 2.92 0 3 1 true 2.82 3.4 Biphasic 1-2 days and 2-5 days, active metabolites with long half lives. +small molecule DB00830 Phenmetrazine 1.45 -1.9 2.44e+00 g/l 177.2429 21.26 52.47 20.1 1 2 1 8.22 1 2 1 true 1.7 16 to 31 hours +small molecule DB00831 Trifluoperazine 4.87 -4.7 8.76e-03 g/l 407.496 9.72 110.98 41.94 5 3 0 8.39 1 4 1 true 5.03 10-20 hours +small molecule DB00832 Phensuximide 0.61 -1.9 2.21e+00 g/l 189.2105 37.38 51.85 19.66 1 2 0 19.4 -7.4 0 2 1 true 0.7 +small molecule DB00833 Cefaclor 0.85 -3.2 2.10e-01 g/l 367.807 112.73 89.56 35.11 4 5 3 3.03 7.44 0 3 1 true 0.4 0.6-0.9 hour +small molecule DB00834 Mifepristone 5.33 -5.1 3.36e-03 g/l 429.5937 40.54 132.58 50.71 3 3 1 12.87 4.89 0 5 1 4.5 18 hours +small molecule DB00835 Brompheniramine 3.63 -4.4 1.27e-02 g/l 319.239 16.13 83.67 32.08 5 2 0 9.48 1 2 1 true 3.4 +small molecule DB00836 Loperamide 4.44 -5.7 8.60e-04 g/l 477.038 43.78 139.32 52.67 7 3 1 13.96 9.41 1 4 1 true 5.5 9.1 to 14.4 hours (average 10.8 hours) +small molecule DB00837 Progabide 2.68 -4.9 4.42e-03 g/l 334.773 72.19 91.22 33.21 6 3 2 15.32 4.01 0 2 1 true 3.06 4 hours +small molecule DB00838 Clocortolone 2.73 -4.4 1.50e-02 g/l 410.907 74.6 105.74 41.8 2 4 2 13.53 -3.3 0 4 1 true 3.8 +small molecule DB00839 Tolazamide 1.4 -3 3.08e-01 g/l 311.4 78.51 81.34 32.82 2 4 2 4.07 1.61 -1 2 1 true 2.69 The average biological half-life of the drug is 7 hours. +small molecule DB00840 Hydroxypropyl cellulose +small molecule DB00841 Dobutamine 2.97 -4.3 1.37e-02 g/l 301.3801 72.72 88.39 34.44 7 4 4 10.14 9.27 1 2 1 true 3.6 2 minutes +small molecule DB00842 Oxazepam 2.01 -3.5 8.81e-02 g/l 286.713 61.69 77.89 28.38 1 3 2 10.61 -1.5 0 3 1 true 2.24 Mean elimination half-life - 8.2 hours (range of 5.7 to 10.9 hours) +small molecule DB00843 Donepezil 4.14 -4.9 4.50e-03 g/l 379.492 38.77 112.11 44.34 6 4 0 17.02 8.62 1 4 1 true 3.6 70 hours +small molecule DB00844 Nalbuphine 2 -2.2 2.09e+00 g/l 357.4434 73.16 97 38.59 2 5 3 7.45 13.75 1 6 1 true 1.4 8.71 and 9.96 (hcl form) The plasma half-life of nalbuphine is 5 hours, and in clinical studies the duration of analgesic activity has been reported to range from 3 to 6 hours. +small molecule DB00845 Clofazimine 7.39 -5.5 1.51e-03 g/l 473.396 39.99 142.55 51.52 4 4 1 16.15 9.29 1 5 1 7.66 8.51 10 days following a single dose, 70 days after long-term, high-dose therapy. +small molecule DB00846 Flurandrenolide 2.02 -3.9 5.78e-02 g/l 436.5136 93.06 110.79 45.74 2 6 2 13.73 -2.8 0 5 1 true 0.6 +small molecule DB00847 Cysteamine 0.01 -0.52 2.35e+01 g/l 77.149 26.02 22.39 8.65 1 1 2 9.42 10.4 1 0 1 true 0.1 +small molecule DB00848 Levamisole 2.2 -2.1 1.44e+00 g/l 204.291 15.6 60.08 22.35 1 2 0 6.98 0 3 1 true 1.84 4.4-5.6 hours (biphasic) +small molecule DB00849 Methylphenobarbital 1.95 -2.5 7.10e-01 g/l 246.2619 66.48 64.64 24.62 2 3 1 8.4 0 2 1 true 1.84 7.8 34 (range 11-67) hours +small molecule DB00850 Perphenazine 4.15 -4.2 2.37e-02 g/l 403.969 29.95 116.1 44.77 6 4 1 15.59 8.21 1 4 1 true 4.20 7.94 8-12 hours, but ranges up to 20 hours. +small molecule DB00851 Dacarbazine -0.32 -2.1 1.36e+00 g/l 182.1832 99.73 49.71 17.78 3 5 2 5.89 1.72 -1 1 1 true -0.24 5 hours +small molecule DB00852 Pseudoephedrine 1 -1.3 8.26e+00 g/l 165.2322 32.26 49.69 18.83 3 2 2 13.89 9.52 1 1 1 true 0.89 10.3 (at 0 °C) 9-16 hours +small molecule DB00853 Temozolomide -1 -1.6 5.09e+00 g/l 194.1508 105.94 47.86 16.88 1 5 1 10.51 -3.6 0 2 1 true -2.8 Approximately 1.8 hours. +small molecule DB00854 Levorphanol 3.29 -3.2 1.73e-01 g/l 257.3706 23.47 78.08 29.84 0 2 1 10.46 9.66 1 4 1 true 3.11 9.58 11-16 hours +small molecule DB00855 Aminolevulinic acid -2.9 0.12 1.73e+02 g/l 131.1299 80.39 30.45 12.55 4 4 2 4.05 7.84 0 0 1 true -1.5 Mean half-life is 0.70 ± 0.18 h after the oral dose and 0.83 ± 0.05 h after the intravenous dose. +small molecule DB00856 Chlorphenesin 1.46 -1.3 1.04e+01 g/l 202.635 49.69 49.58 20.1 4 3 2 13.62 -3 0 1 1 true 1.2 2.3-5 hours +small molecule DB00857 Terbinafine 5.51 -5.6 7.38e-04 g/l 291.4299 3.24 98.08 35.83 6 1 0 8.94 1 2 1 5.9 36 hours +small molecule DB00858 Drostanolone 3.81 -4.7 6.05e-03 g/l 304.4669 37.3 88.18 36.79 0 2 1 19.38 -0.88 0 4 1 true 3.99 +small molecule DB00859 Penicillamine -1.7 -1.5 4.65e+00 g/l 149.211 63.32 37.23 14.88 2 3 3 2.56 9.09 0 0 1 true -1.78 1.8 1 hour +small molecule DB00860 Prednisolone 1.66 -3.2 2.39e-01 g/l 360.444 94.83 98.49 38.78 2 5 3 12.58 -2.9 0 4 1 true 1.62 2-3 hours +small molecule DB00861 Diflunisal 3.11 -3.5 7.11e-02 g/l 250.1976 57.53 60.86 22.29 2 3 2 2.69 -6.3 -1 2 1 true 4.44 8 to 12 hours +small molecule DB00862 Vardenafil 2.18 -3.2 3.25e-01 g/l 488.603 109.13 142.71 53.22 7 8 1 8.01 6.21 0 4 1 true 1.4 4-5 hours +small molecule DB00863 Ranitidine 0.79 -3.6 7.95e-02 g/l 314.404 86.26 95.15 33.58 10 5 2 8.08 1 1 1 true 0.27 2.8-3.1 hours +small molecule DB00864 Tacrolimus 3.19 -5.3 4.02e-03 g/l 804.0182 178.36 215.62 87.41 7 11 3 9.96 -2.9 0 4 0 3.3 The elimination half life in adult healthy volunteers, kidney transplant patients, liver transplants patients, and heart transplant patients are approximately 35, 19, 12, 24 hours, respectively. The elimination half life in pediatric liver transplant patients was 11.5±3.8 hours, in pediatric kidney transplant patients was 10.2±5.0 (range 3.4-25) hours. +small molecule DB00865 Benzphetamine 3.72 -4 2.33e-02 g/l 239.3553 3.24 78.39 29.03 5 1 0 9.8 1 2 1 true 4.1 16 to 31 hours +small molecule DB00866 Alprenolol 2.59 -3.1 1.88e-01 g/l 249.3486 41.49 74.66 29.38 8 3 2 14.09 9.67 1 1 1 true 3.10 2-3 hours +small molecule DB00867 Ritodrine 1.53 -3.2 1.79e-01 g/l 287.3535 72.72 83.02 31.56 6 4 4 9.15 9.81 1 2 1 true 2.4 1.7-2.6 hours +small molecule DB00868 Benzonatate 2.09 -5.6 1.59e-03 g/l 603.7419 121.4 161.54 67.87 33 11 1 3.47 0 1 0 2.45 3-8 hours +small molecule DB00869 Dorzolamide -0.5 -2.7 6.99e-01 g/l 324.44 106.33 72.46 31.55 3 5 2 8.18 7.14 1 2 1 true -1 4 months +small molecule DB00870 Suprofen 3.16 -3.8 4.22e-02 g/l 260.308 54.37 69.41 26.84 4 3 1 4.01 -7.8 -1 2 1 true 2.2 3.91 +small molecule DB00871 Terbutaline 0.55 -1.6 5.84e+00 g/l 225.2842 72.72 63.04 24.78 4 4 4 8.86 9.76 1 1 1 true 0.90 5.5-5.9 hours +small molecule DB00872 Conivaptan 5.23 -5.5 1.75e-03 g/l 498.5744 78.09 150.83 55.51 4 3 2 11.14 6.23 0 6 1 6.3 5 hours +small molecule DB00873 Loteprednol 2.2 -4.1 3.36e-02 g/l 394.889 83.83 102.65 41.29 3 4 2 12.01 -2.9 0 4 1 true 3.4 +small molecule DB00874 Guaifenesin 0.76 -1.1 1.49e+01 g/l 198.2158 58.92 51.24 20.59 5 4 2 13.62 -3 0 1 1 true 1.39 1 hour +small molecule DB00875 Flupentixol 4.12 -5.2 3.00e-03 g/l 436.533 26.71 120.93 45.28 6 3 1 15.59 8.51 1 4 1 true 4.51 19 to 39 hours +small molecule DB00876 Eprosartan 3.57 -4.7 8.66e-03 g/l 424.513 92.42 117.02 45.29 10 5 2 3.63 6.93 -2 3 1 true 3.9 The terminal elimination half-life of eprosartan following oral administration is typically 5 to 9 hours. +small molecule DB00877 Sirolimus 4.85 -5.7 1.73e-03 g/l 914.1719 195.43 250.66 100.46 6 12 3 9.96 -3 0 4 0 4.3 57-63 hours +small molecule DB00878 Chlorhexidine 2.71 -4.3 2.61e-02 g/l 505.447 167.58 181.71 54.6 9 10 10 10.52 4 2 0 0.08 10.8 (at 25 °C) +small molecule DB00879 Emtricitabine -0.8 -2.1 2.00e+00 g/l 247.247 88.15 55.37 21.79 2 5 2 14.29 -3.1 0 2 1 true -1.4 2.65 10 hours +small molecule DB00880 Chlorothiazide 0.41 -2.9 3.98e-01 g/l 295.723 118.69 62.51 24.55 1 6 2 9.1 1.15 0 2 1 true -0.24 6.85 45-120 minutes +small molecule DB00881 Quinapril 1.39 -4.7 8.50e-03 g/l 438.5161 95.94 119.96 47.36 10 5 2 3.7 5.2 -1 3 1 true 3.2 Elimination half life is 2 hours with a prolonged terminal phase of 25 hours. +small molecule DB00882 Clomifene 6.08 -6 4.14e-04 g/l 405.96 12.47 133.76 46.7 9 2 0 9.31 1 3 1 7.2 5-7 days +small molecule DB00883 Isosorbide Dinitrate 0.87 -2.4 9.38e-01 g/l 236.1363 128.56 44.77 18.07 4 8 0 -3.9 0 2 1 true 1.31 1 hour +small molecule DB00884 Risedronate -0.75 -1.4 1.04e+01 g/l 283.1123 148.18 57.12 21.91 4 8 5 0.68 4.91 -2 1 1 true -3.6 1.5 hours +small molecule DB00885 Pemirolast 0.13 -2.7 4.62e-01 g/l 228.2101 87.13 63.35 21.96 1 5 1 5.8 -1.4 -1 3 1 true 0 4.5 hours (Ophthalmic) +small molecule DB00886 Omapatrilat 2.15 -3.7 7.69e-02 g/l 408.535 86.71 106.68 42.03 5 4 3 3.77 -3.6 -1 3 1 true 2.6 +small molecule DB00887 Bumetanide 3.44 -4.2 2.57e-02 g/l 364.416 118.72 95.78 37.21 8 5 3 4.69 2.7 -1 2 1 true 2.6 60-90 minutes +small molecule DB00888 Mechlorethamine 1.31 -0.67 3.34e+01 g/l 156.054 3.24 38.67 15.84 4 1 0 6.08 0 0 1 true 0.91 6.43 (at 25°C) 15 minutes +small molecule DB00889 Granisetron 2.64 -2.9 4.34e-01 g/l 312.4094 50.16 101.83 35.39 2 3 1 14.75 9 1 4 1 true 2.6 4-6 hours in healthy patients, 9-12 hours in cancer patients +small molecule DB00890 Dienestrol 5.18 -4.3 1.23e-02 g/l 266.3343 40.46 84.36 30.3 3 2 2 9.1 -6 0 2 1 true 5.9 +small molecule DB00891 Sulfapyridine 0.84 -3 2.35e-01 g/l 249.289 85.08 65.75 24.97 2 4 2 6.24 2.63 -1 2 1 true 0.35 8.43 6-14 hours. +small molecule DB00892 Oxybuprocaine 3.3 -2.8 5.44e-01 g/l 308.4158 64.79 90.64 35.83 11 4 1 19.76 8.96 1 1 1 true 3.1 +small molecule DB00893 Iron Dextran 5 hours (some indications that it can be as long as 10 hours) +small molecule DB00894 Testolactone 2.33 -4.1 2.30e-02 g/l 300.3921 43.37 85.79 33.42 0 2 0 18.84 -5 0 4 1 true 3.7 +small molecule DB00895 Benzylpenicilloyl Polylysine -3.8 626.765 170.85 122.22 50.05 17 8 6 -0.8 +small molecule DB00896 Rimexolone 3.64 -4.5 1.21e-02 g/l 370.525 54.37 109.07 43.03 2 3 1 18.76 -0.21 0 4 1 true 4.2 The serum half-life of rimexolone could not be reliably estimated due to the large number of samples below the quantitation limit of the assay (80 pg/mL). However, based on the time required to reach steady-state, the half-life appears to be short (1-2 hours). +small molecule DB00897 Triazolam 2.94 -4.3 1.83e-02 g/l 343.21 43.07 103.68 34.19 1 3 0 18.08 4.32 0 4 1 true 2.42 1.5-5.5 hours +small molecule DB00898 Ethanol -0.4 1.1 5.79e+02 g/l 46.0684 20.23 13.01 5.3 0 1 1 16.47 -2.2 0 0 1 true -0.31 15.9 (at 25 °C) +small molecule DB00899 Remifentanil 1.75 -2.8 5.91e-01 g/l 376.4467 76.15 100.56 40.82 9 4 0 7.51 1 2 1 true 1.4 1-20 minutes +small molecule DB00900 Didanosine -0.99 -1.6 6.58e+00 g/l 236.2273 88.74 58.59 22.9 2 6 2 6.94 2.75 -1 3 1 true -1.24 30 minutes in plasma and more than 12 hours in intracellular environment. +small molecule DB00901 Bitolterol 4.69 -6 4.80e-04 g/l 461.5494 84.86 132.76 50.91 10 4 2 14 9.59 1 3 1 5.8 +small molecule DB00902 Methdilazine 4.56 -4.3 1.47e-02 g/l 296.43 6.48 91.64 33.37 2 2 0 8.81 1 4 1 true 5.23 +small molecule DB00903 Ethacrynic acid 3.42 -4.2 1.94e-02 g/l 303.138 63.6 72.22 28.57 6 4 1 2.8 -5 -1 1 1 true 3.3 3.5 +small molecule DB00904 Ondansetron 2.56 -3.1 2.48e-01 g/l 293.363 39.82 86.78 33.16 2 2 0 15.39 7.34 1 4 1 true 2.4 5.7 hours +small molecule DB00905 Bimatoprost 3.41 -4.3 1.87e-02 g/l 415.5656 89.79 122.83 48.99 12 4 4 14.35 -0.23 0 2 1 true 3.2 Elimination half-life is approximately 45 minutes. +small molecule DB00906 Tiagabine 4.98 -4.2 2.11e-02 g/l 375.548 40.54 115.32 41.7 6 3 1 4.14 9.26 0 3 1 true 2.6 7-9 hours +small molecule DB00907 Cocaine 1.97 -1.8 5.03e+00 g/l 303.3529 55.84 81.16 32.36 5 3 0 8.85 1 3 1 true 2.30 8.61 (at 15 °C) 1 hour +small molecule DB00908 Quinidine 2.82 -3 3.34e-01 g/l 324.4168 45.59 94.69 35.82 4 4 1 13.89 9.05 1 4 1 true 3.44 8.56 (at 25 °C) 6-8 hours +small molecule DB00909 Zonisamide 0.67 -2 2.09e+00 g/l 212.226 86.19 50.3 19.48 2 3 1 9.84 -1.8 0 2 1 true 0.5 10.2 63 hours +small molecule DB00910 Paricalcitol 5.27 -4.8 6.80e-03 g/l 416.6365 60.69 127.95 51.11 5 3 3 14.81 -1 0 3 1 true 4.5 4 to 6 hours +small molecule DB00911 Tinidazole -0.41 -1.9 3.03e+00 g/l 247.272 97.78 57.66 23.27 5 5 0 3.1 0 1 1 true -0.35 Elimination half-life is 13.2 ± 1.4 hours. Plasma half-life is 12 to 14 hours. +small molecule DB00912 Repaglinide 5.05 -5.2 2.94e-03 g/l 452.5857 78.87 131.83 51.49 10 5 2 3.68 4.82 -1 3 1 true 5.9 1 hour +small molecule DB00913 Anileridine 4.05 -4.5 1.24e-02 g/l 352.4699 55.56 106.55 40.98 7 3 1 8.88 1 3 1 true 3.7 +small molecule DB00914 Phenformin -0.72 -3 2.32e-01 g/l 205.2596 97.78 80.72 22.14 3 5 5 11.97 2 1 1 true -0.83 +small molecule DB00915 Amantadine 2.53 -3.2 8.46e-02 g/l 151.2487 26.02 45.54 17.92 0 1 1 10.71 1 3 1 true 2.44 Mean half-lives ranged from 10 to 14 hours, however renal function impairment causes a severe increase in half life to 7 to 10 days. +small molecule DB00916 Metronidazole -0.15 -1.5 5.92e+00 g/l 171.154 83.87 41.22 15.82 3 4 1 15.44 3.09 0 1 1 true -0.02 6-8 hours +small molecule DB00917 Dinoprostone 3.31 -3.9 4.40e-02 g/l 352.4651 94.83 99.44 41 12 5 3 4.3 -1.6 -1 1 1 true 2.82 Less than 5 minutes. +small molecule DB00918 Almotriptan 2.04 -3.4 1.21e-01 g/l 335.464 56.41 94.52 37.01 5 3 1 17.14 9.55 1 3 1 true 1.6 3-4 hours +small molecule DB00919 Spectinomycin -1.4 -0.35 1.50e+02 g/l 332.3496 129.51 75.44 33.39 2 9 5 8.58 9.4 2 3 1 true -2.3 6.95 1 to 3 hours in patients with normal renal function and 10 to 30 hours in patients with impaired renal function with a creatinine clearance < 20 mL per minute. +small molecule DB00920 Ketotifen 3.49 -4.6 7.87e-03 g/l 309.425 20.31 101.73 34.61 0 2 0 12.3 7.15 1 4 1 true 2.2 8.43 21 hours (for elimination) +small molecule DB00921 Buprenorphine 4.53 -4.4 1.68e-02 g/l 467.6401 62.16 131.76 53.11 5 5 2 7.5 12.54 1 7 1 true 4.98 8.31 (at 25 °C) "IV administration, 0.3 mg = 1.2 - 7.2 hours (mean 2.2 hours); +Sublingual administration = 37 hours. " +small molecule DB00922 Levosimendan 2.69 -3.5 8.81e-02 g/l 280.2847 113.43 77.63 28.67 3 6 2 10.53 4.91 0 2 1 true Eliminination half-life is approximately 1 hour. +small molecule DB00923 Ceforanide -1.4 -3.4 1.97e-01 g/l 519.554 193.63 139.87 49.27 10 10 4 2.55 9.14 -1 4 1 -3.7 2.6 to 2.98 hours +small molecule DB00924 Cyclobenzaprine 4.73 -4.6 6.89e-03 g/l 275.3874 3.24 102.62 32.95 3 1 0 9.76 1 3 1 true 5.2 8.47 18 hours (range 8-37 hours) +small molecule DB00925 Phenoxybenzamine 4.26 -4.5 1.03e-02 g/l 303.826 12.47 88.92 34.09 8 2 0 7.97 1 2 1 true 4.7 24 hours +small molecule DB00926 Etretinate 6.32 -5.9 4.05e-04 g/l 354.4825 35.53 113.68 42.98 8 2 0 -4.8 0 1 1 6.5 In one study, the apparent terminal half-life of etretinate after 6 months of therapy was approximately 120 days. In another study of 47 patients who had undergone chronic therapy with etretinate, 5 patients had detectable serum drug concentrations (0.5 to 12 ng/mL) 2.1 to 2.9 years after therapy was completed. +small molecule DB00927 Famotidine -0.2 -3.1 2.71e-01 g/l 337.445 175.83 80.46 32.02 6 8 4 9.29 8.38 1 1 1 true -0.64 2.5-3.5 hours +small molecule DB00928 Azacitidine -2.5 -1.3 1.21e+01 g/l 244.2047 140.97 52.19 21.5 2 8 4 12.55 -0.38 0 2 1 true -3.5 Mean elimination half-life is approximately 4 hours. +small molecule DB00929 Misoprostol 3.88 -4.4 1.64e-02 g/l 382.5341 83.83 107.88 45.38 14 4 2 14.68 -0.95 0 1 1 true 3.6 20-40 minutes +small molecule DB00930 Colesevelam +small molecule DB00931 Methacycline 0.39 -2.8 7.32e-01 g/l 442.4187 178.46 111.57 42.07 2 9 5 2.21 6.16 -2 4 1 true -0.3 14 hours +small molecule DB00932 Tipranavir 5.71 -6.5 2.07e-04 g/l 602.664 105.59 163.56 61.31 11 6 2 5.96 -3.3 -1 4 0 6.9 5-6 hours +small molecule DB00933 Mesoridazine 3.83 -3.7 7.67e-02 g/l 386.574 23.55 115.13 43.83 4 3 0 19.36 8.19 1 4 1 true 3.9 24 to 48 hours +small molecule DB00934 Maprotiline 4.89 -6.3 1.50e-04 g/l 277.4033 12.03 99.3 33.57 4 1 1 10.54 1 4 1 true 5.1 Average ~ 51 hours (range: 27-58 hours) +small molecule DB00935 Oxymetazoline 3.7 -3.7 5.15e-02 g/l 260.3746 44.62 79.8 30.64 3 3 2 10.91 10.15 1 2 1 true 3.4 +small molecule DB00936 Salicylic acid 1.96 -1.1 1.13e+01 g/l 138.1207 57.53 35.3 12.81 1 3 2 2.79 -6.3 -1 1 1 true 2.26 2.97 +small molecule DB00937 Diethylpropion 2.8 -2.2 1.22e+00 g/l 205.2961 20.31 63.88 24.12 5 2 0 17.43 7.44 1 1 1 true 2.8 Using a phosphorescence assay that is specific for basic compounds containing benzoyl group, the plasma half-life of the aminoketone metabolites is estimated to be between 4 to 6 hours. +small molecule DB00938 Salmeterol 3.82 -5.3 2.26e-03 g/l 415.5656 81.95 122.39 50.6 16 5 4 10.12 9.4 1 2 1 true 4.2 5.5 hours +small molecule DB00939 Meclofenamic acid 5.11 -4.9 3.66e-03 g/l 296.149 49.33 76.45 28.44 3 3 2 3.79 -3.6 -1 2 1 5 In a study in 10 healthy subjects following a single oral dose the apparent elimination half-life ranged from 0.8 to 5.3 hours. Metabolite I (3-hydroxymethyl metabolite of meclofenamic acid) has a mean half-life of approximately 15 hours. +small molecule DB00940 Methantheline 0.5 -6.5 1.32e-04 g/l 340.436 35.53 110.42 37.44 7 1 0 18.1 -7.2 1 3 1 true +small molecule DB00941 Hexafluronium -0.28 532.8011 0 184.49 60.46 9 0 0 16.64 2 6 1 -0.06 +small molecule DB00942 Cycrimine 4.15 -4.5 9.09e-03 g/l 287.4397 23.47 88.6 34.78 5 2 1 13.84 9.32 1 3 1 true 4 +small molecule DB00943 Zalcitabine -1.3 -1.5 7.05e+00 g/l 211.2178 88.15 52.24 20.86 2 5 2 14.67 0.18 0 2 1 true -1.30 2 hours +small molecule DB00944 Demecarium 0.65 -7.6 1.69e-05 g/l 556.7797 59.08 185.71 64.49 17 2 0 2 2 0 -1.75 +small molecule DB00945 Acetylsalicylic acid 1.43 -2.1 1.46e+00 g/l 180.1574 63.6 44.45 17.1 3 3 1 3.41 -7.1 -1 1 1 true 1.19 3.49 (at 25 °C) The plasma half-life is approximately 15 minutes; that for salicylate lengthens as the dose increases: doses of 300 to 650 mg have a half-life of 3.1 to 3.2 hours; with doses of 1 gram, the half-life is increased to 5 hours and with 2 grams it is increased to about 9 hours. +small molecule DB00946 Phenprocoumon 3.81 -3.8 4.86e-02 g/l 280.3178 46.53 81.64 29.92 3 2 1 6.44 -6.5 -1 3 1 true 3.62 5-6 days +small molecule DB00947 Fulvestrant 6.54 -5 6.72e-03 g/l 606.771 57.53 155.34 65.64 15 3 2 10.32 -0.88 0 4 0 8.9 40 days +small molecule DB00948 Mezlocillin 0.21 -3.1 4.71e-01 g/l 539.582 173.5 124.88 51.5 5 8 3 3.49 -5.9 -1 4 1 0 1.3 to 4.4 hours +small molecule DB00949 Felbamate 0.56 -2.5 7.42e-01 g/l 238.2399 104.64 59.59 23.52 7 2 2 14.98 0 1 1 true 0.3 20-23 hours +small molecule DB00950 Fexofenadine 5.02 -5.3 2.66e-03 g/l 501.6564 81 147.98 57.42 10 5 3 4.04 9.01 0 4 1 5.6 14.4 hours +small molecule DB00951 Isoniazid -0.71 -0.59 3.49e+01 g/l 137.1393 68.01 37.46 13.21 1 3 2 13.61 3.35 0 1 1 true -0.70 1.82 (at 20 °C) Fast acetylators: 0.5 to 1.6 hours. Slow acetylators: 2 to 5 hours. +small molecule DB00952 Naratriptan 2.16 -3.5 1.14e-01 g/l 335.464 65.2 94.26 38 4 3 2 11.55 9.18 1 3 1 true 1.6 5-8 hours +small molecule DB00953 Rizatriptan 1.67 -2.9 3.38e-01 g/l 269.3449 49.74 93.13 30 5 3 1 17.24 9.56 1 3 1 true 1.4 2-3 hours +small molecule DB00954 Dirithromycin 2.9 -3.6 2.30e-01 g/l 835.0737 196.33 212.95 91.59 12 15 5 12.49 9.13 2 4 0 1.6 The mean plasma half-life of erythromycylamine was estimated to be about 8 h (2 to 36 h), with a mean urinary terminal elimination half-life of about 44 h (16 to 65 h) in patients with normal renal function. +small molecule DB00955 Netilmicin -1.4 -1.8 8.43e+00 g/l 475.5795 199.73 119.84 50.89 8 12 8 12.49 9.97 5 3 0 -3 2.5 hours +small molecule DB00956 Hydrocodone 2.13 -2.6 7.97e-01 g/l 299.3642 38.77 82.74 32.05 1 4 0 18 8.61 1 5 1 true 1.2 1.25-3 hours +small molecule DB00957 Norgestimate 3.8 -4.8 5.31e-03 g/l 369.4971 58.89 105 42.82 3 3 1 11.47 3.11 0 4 1 true 4.8 12-30 hours +small molecule DB00958 Carboplatin 1.06 371.254 52.6 29.01 14.06 0 2 0 -6.6 0 2 1 true "Initial plasma half-life (alpha) = 1.1 to 2 hours; +Post distribution plasma half-life (beta) = 2.6 - 5.9 hours. " +small molecule DB00959 Methylprednisolone 2.06 -3.5 1.09e-01 g/l 374.4706 94.83 103.04 40.84 2 5 3 12.58 -2.9 0 4 1 true 1.5 1-3 hours +small molecule DB00960 Pindolol 2.17 -2.5 8.61e-01 g/l 248.3208 57.28 71.46 28.27 6 3 3 14.09 9.67 1 2 1 true 1.75 9.25 3 to 4 hours +small molecule DB00961 Mepivacaine 2.16 -2.6 6.21e-01 g/l 246.348 32.34 76.32 28.61 2 2 1 13.62 7.25 1 2 1 true 1.95 7.7 The half-life of mepivacaine in adults is 1.9 to 3.2 hours and in neonates 8.7 to 9 hours. +small molecule DB00962 Zaleplon 2 -3.9 4.03e-02 g/l 305.3339 74.29 97.24 32.09 3 4 0 0.3 0 3 1 true 0.9 Approximately 1 hour +small molecule DB00963 Bromfenac 3 -4.4 1.26e-02 g/l 334.165 80.39 80.26 29.93 4 4 2 3.81 1.59 -1 2 1 true 3.4 +small molecule DB00964 Apraclonidine 2.14 -2.8 4.09e-01 g/l 245.109 62.44 63.79 23.27 1 4 3 8.48 1 2 1 true 1.4 8 hours +small molecule DB00965 Ethiodized oil +small molecule DB00966 Telmisartan 6.66 -5.2 3.50e-03 g/l 514.6169 72.94 164.49 58.61 7 4 1 3.65 6.13 -1 6 0 7.7 Bi-exponential decay kinetics with a terminal elimination half-life of approximately 24 hours. +small molecule DB00967 Desloratadine 3.48 -4.9 3.95e-03 g/l 310.821 24.92 101.04 34.35 0 2 1 9.73 1 4 1 true 3.2 50 hours +small molecule DB00968 Methyldopa -2 -2 2.26e+00 g/l 211.2145 103.78 53.79 20.73 3 5 4 1.73 9.85 0 1 1 true -1.7 The plasma half-life of methyldopa is 105 minutes. +small molecule DB00969 Alosetron 1.85 -2.8 4.38e-01 g/l 294.351 53.92 86.41 32.52 2 2 1 13.32 6.81 0 4 1 true 2 1.5 hours +small molecule DB00970 Dactinomycin 2.76 -4.8 2.00e-02 g/l 1255.417 355.54 326.17 129.2 8 16 5 10.52 -0.13 0 7 0 1.6 36 hours +small molecule DB00971 Selenium Sulfide 0.53 111.03 0 22.55 5.1 0 0 0 0 0 1 true +small molecule DB00972 Azelastine 3.81 -4.6 9.20e-03 g/l 381.898 35.91 110.52 41.54 3 3 0 8.88 1 4 1 true 4.9 Elimination half-life (based on intravenous and oral administration) is 22 hours. Elimination half-life of the active metabolite, desmethylazelastine, is 54 hours (after oral administration of azelastine). +small molecule DB00973 Ezetimibe 4.14 -4.7 8.46e-03 g/l 409.4252 60.77 108.86 41.64 6 3 2 9.48 -3 0 4 1 true 4.5 22 hours (both ezetimibe and ezetimibe-glucuronide). +small molecule DB00974 Edetic Acid -1.2 -1.5 9.26e+00 g/l 292.2426 155.68 62.35 25.64 11 10 4 1.49 8.13 -3 0 1 true -2.6 The half life of edetate calcium disodium is 20 to 60 minutes. +small molecule DB00975 Dipyridamole 1.52 -2.7 9.22e-01 g/l 504.6256 145.44 142.78 56.94 12 12 4 14.97 6.59 0 4 0 1.5 40 minutes +small molecule DB00976 Telithromycin 4 -4.5 2.83e-02 g/l 812.0037 171.85 214.68 89.27 11 11 1 8.84 7.65 1 5 0 3 Main elimination half-life is 2-3 hours; terminal elimination half-life is 10 hours +small molecule DB00977 Ethinyl Estradiol 3.63 -4.6 6.77e-03 g/l 296.4034 40.46 87.37 34.53 0 2 2 10.33 -1.7 0 4 1 true 3.67 36 +/- 13 hours +small molecule DB00978 Lomefloxacin 0 -3.5 1.06e-01 g/l 351.3479 72.88 90.11 34.8 3 6 2 5.64 8.7 0 3 1 true -0.30 8 hours +small molecule DB00979 Cyclopentolate 2.09 -2.3 1.50e+00 g/l 291.3853 49.77 82.81 32.51 7 3 1 14.19 8.42 1 2 1 true 2.4 +small molecule DB00980 Ramelteon 3.03 -4.2 1.64e-02 g/l 259.3434 38.33 75.52 29.99 4 2 1 15.82 -0.4 0 3 1 true 2.4 ~1-2.6 hours +small molecule DB00981 Physostigmine 1.8 -2.4 9.92e-01 g/l 275.3461 44.81 78.4 30.62 2 3 1 14.77 6.59 0 3 1 true 1.58 6.12 +small molecule DB00982 Isotretinoin 5.66 -4.8 4.77e-03 g/l 300.4351 37.3 97.79 36.15 5 2 1 5 -1 1 1 4.2 17-50 hours +small molecule DB00983 Formoterol 1.91 -3.9 4.16e-02 g/l 344.4049 90.82 97.87 36.56 8 5 4 8.61 9.81 1 2 1 true 2.2 10 hours +small molecule DB00984 Nandrolone phenpropionate 4.22 -6 4.58e-04 g/l 406.5571 43.37 118.43 47.83 5 2 0 19.28 -4.7 0 5 1 2.62 The elimination half-life from plasma is very short. +small molecule DB00985 Dimenhydrinate 2.67 -5.6 1.25e-03 g/l 469.964 13.67 90.94 30.28 6 1 1 8.87 1 4 1 true -0.39 1 to 4 hours +small molecule DB00986 Glycopyrrolate -1.2 -5.6 9.44e-04 g/l 318.4305 46.53 101.08 35.88 5 2 1 11.53 -4.3 1 3 1 true -0.99 0.6-1.2 hours +small molecule DB00987 Cytarabine -2.2 -0.74 4.38e+01 g/l 243.2166 128.61 54.54 22.21 2 7 4 12.55 -0.55 0 2 1 true -2.8 10 minutes +small molecule DB00988 Dopamine -0.4 -1.3 7.43e+00 g/l 153.1784 66.48 43.25 16.21 2 3 3 10.01 9.27 1 1 1 true -0.98 8.93 2 minutes +small molecule DB00989 Rivastigmine 2.45 -2.1 2.04e+00 g/l 250.3367 32.78 73.37 28.53 5 2 0 8.89 1 1 1 true 2.3 1.5 hours +small molecule DB00990 Exemestane 2.67 -4.6 6.83e-03 g/l 296.4034 34.14 89.03 33.71 0 2 0 19.96 -5 0 4 1 true 3.7 24 hours +small molecule DB00991 Oxaprozin 3.33 -4 3.25e-02 g/l 293.3166 63.33 81.88 31.69 5 3 1 4.95 -0.59 -1 3 1 true 4.19 4.3 54.9 hours +small molecule DB00992 Methyl aminolevulinate -1.3 0.18 2.20e+02 g/l 145.1564 69.39 35.22 14.55 5 3 1 16.12 7.83 1 0 1 true -1.2 +small molecule DB00993 Azathioprine 0.84 -2.4 1.07e+00 g/l 277.263 118.1 70.95 24.26 3 6 1 8.65 4 0 3 1 true 0.10 7.87 (at 25 °C) +small molecule DB00994 Neomycin -2.8 -0.98 6.47e+01 g/l 614.6437 353.11 135.9 60.87 9 19 13 12.29 9.97 6 4 0 -7.8 2 to 3 hours +small molecule DB00995 Auranofin 2.99 -3.6 1.51e-01 g/l 678.484 114.43 114.89 50.64 14 5 0 -4.3 0 1 0 +small molecule DB00996 Gabapentin -1.9 -1.6 4.34e+00 g/l 171.2368 63.32 46.33 18.92 3 3 2 4.63 9.91 0 1 1 true -1.10 5-7 hours +small molecule DB00997 Doxorubicin 1.41 -2.7 1.18e+00 g/l 543.5193 206.07 134.59 53.87 5 12 6 9.53 8.94 1 5 0 1.27 Terminal half life = 20 - 48 hours. +small molecule DB00998 Frovatriptan 1.2 -3.3 1.23e-01 g/l 243.3043 70.91 71.84 27.55 2 2 3 14.54 10.42 1 3 1 true 0.9 26 hours +small molecule DB00999 Hydrochlorothiazide -0.16 -2.1 2.24e+00 g/l 297.739 118.36 63.11 25.35 1 5 3 9.09 -2.7 0 2 1 true -0.07 7.9 5.6 and 14.8 hours +small molecule DB01000 Cyclacillin 0.56 -2.3 1.90e+00 g/l 341.426 112.73 84.22 34.81 3 5 3 3.3 8.45 0 3 1 true 1.31 +small molecule DB01001 Salbutamol 0.44 -2 2.15e+00 g/l 239.3107 72.72 67.87 26.86 5 4 4 10.12 9.4 1 1 1 true 1.4 10.3 1.6 hours +small molecule DB01002 Levobupivacaine 3.31 -3.5 9.77e-02 g/l 288.4277 32.34 90.19 34.45 5 2 1 13.62 8 1 2 1 true 3.6 8.1 3.3 hours +small molecule DB01003 Cromoglicic acid 1.84 -4.1 3.58e-02 g/l 468.3665 165.89 114.11 44.38 8 11 3 1.77 -3.4 -2 4 1 1.92 1.1 1.3 hours +small molecule DB01004 Ganciclovir -1.8 -1.4 1.15e+01 g/l 255.2306 134.99 61.03 24.15 5 7 4 10.16 1.76 0 2 1 true -1.66 2.5 to 3.6 hours (mean 2.9 hours) when administered intravenously in adults. 3.1 to 5.5 hours when administered orally in adults. Renal function impairment causes a marked increase in half life (9 to 30 hours intravenously, 15.7 to 18.2 hours orally). +small molecule DB01005 Hydroxyurea -1.8 0.55 2.69e+02 g/l 76.0547 75.35 14.91 5.94 0 2 3 10.14 -4.9 0 0 1 true -1.80 3-4 hours +small molecule DB01006 Letrozole 1.86 -3.5 7.99e-02 g/l 285.3027 78.29 94.47 29.59 3 4 0 2.17 0 3 1 true 2.5 2 days +small molecule DB01007 Tioconazole 4.86 -4.4 1.65e-02 g/l 387.711 27.05 94.53 36.84 6 2 0 6.77 0 3 1 4.4 +small molecule DB01008 Busulfan -0.9 -1.7 5.16e+00 g/l 246.302 86.74 49.57 23.64 7 4 0 0 0 1 true -0.52 2.6 hours +small molecule DB01009 Ketoprofen 3.29 -4.1 2.13e-02 g/l 254.2806 54.37 72.52 26.56 4 3 1 3.88 -7.5 -1 2 1 true 3.12 4.45 "Conventional capsules: 1.1-4 hours +

Extended release capsules: 5.4 hours due to delayed absorption (intrinsic clearance is same as conventional capsules)

" +small molecule DB01010 Edrophonium -1.6 -3.6 4.86e-02 g/l 166.2401 20.23 62.41 19.15 2 1 1 8.59 -6.1 1 1 1 true -2.95 Distribution half-life is 7 to 12 minutes. Elimination half-life is 33 to 110 minutes. +small molecule DB01011 Metyrapone 2.09 -2.7 4.27e-01 g/l 226.2738 42.85 65.94 23.98 3 3 0 4.87 0 2 1 true 1.8 1.9 ±0.7 hours. +small molecule DB01012 Cinacalcet 5.57 -6.8 5.59e-05 g/l 357.412 12.03 100.12 37.9 7 1 1 10.3 1 3 1 6.5 Terminal half-life is 30 to 40 hours. The mean half-life of cinacalcet is prolonged by 33% and 70% in patients with moderate and severe hepatic impairment, respectively. +small molecule DB01013 Clobetasol propionate 3.49 -5 4.13e-03 g/l 466.97 80.67 119.32 48.28 5 4 1 13.63 -3.4 0 4 1 true 3.50 +small molecule DB01014 Balsalazide 3.37 -3.8 6.21e-02 g/l 357.3175 148.65 94.37 35.98 7 8 4 3.06 -0.033 -2 2 1 true 1.3 Half-life could not be determined. +small molecule DB01015 Sulfamethoxazole 0.79 -2.7 4.59e-01 g/l 253.278 98.22 64.5 24.99 2 4 2 6.16 1.97 -1 2 1 true 0.89 10 hours +small molecule DB01016 Glyburide 3.78 -5.4 2.06e-03 g/l 494.004 113.6 126.98 51.75 7 5 3 4.32 -1.2 -1 3 1 true 4.7 1.4-1.8 hours (unchanged drug only); 10 hours (metabolites included). Duration of effect is 12-24 hours. +small molecule DB01017 Minocycline -0.03 -2.2 3.07e+00 g/l 457.4764 164.63 122.54 45.9 3 9 5 -2.3 8.25 -1 4 1 true 0.05 11-22 hours +small molecule DB01018 Guanfacine 2.28 -3.2 1.39e-01 g/l 246.093 78.97 69.63 21.75 2 3 3 12.94 6.65 0 1 1 true 1.7 17 hours (range 10-30 hours) +small molecule DB01019 Bethanechol -2.8 -2.8 3.11e-01 g/l 161.2221 52.32 54.44 17.73 4 1 1 15.34 1 0 1 true +small molecule DB01020 Isosorbide Mononitrate -0.74 -0.53 5.70e+01 g/l 191.1388 93.74 38.08 15.85 2 6 1 13.34 -3.5 0 2 1 true -0.15 5 hours +small molecule DB01021 Trichlormethiazide 0.86 -3 4.15e-01 g/l 380.656 118.36 77.44 31.97 2 5 3 8.32 -4.1 0 2 1 true 0.62 8.6 +small molecule DB01022 Phylloquinone 8.48 -6.9 5.92e-05 g/l 450.6957 34.14 142.96 55.92 14 2 0 -7.2 0 2 0 9.3 +small molecule DB01023 Felodipine 4.36 -4.7 7.15e-03 g/l 384.254 64.63 99.2 38.04 6 3 1 5.39 0 2 1 true 3.86 17.5-31.5 hours in hypertensive patients; 19.1-35.9 hours in elderly hypertensive patients; 8.5-19.7 in healthy volunteers. +small molecule DB01024 Mycophenolic acid 2.36 -4 3.55e-02 g/l 320.3371 93.06 85.23 32.95 6 5 2 3.57 -4.1 -1 2 1 true 2.8 The mean elimination half-life for mycophenolic acid ranges from 8-16 hours, while that of the MPAG metabolite ranges from 13-17 hours. +small molecule DB01025 Amlexanox 2.76 -3.3 1.46e-01 g/l 298.2934 102.51 81.43 30.82 2 5 2 4.3 0.87 -1 3 1 true 4.1 Elimination half-life is 3.5 ± 1.1 hours. +small molecule DB01026 Ketoconazole 4.3 -4.8 9.31e-03 g/l 531.431 69.06 138.07 54.83 7 6 0 6.75 0 5 1 4.35 2 hours +small molecule DB01028 Methoxyflurane 2.01 -1.4 6.46e+00 g/l 164.966 9.23 27.97 11.46 2 1 0 -4.5 0 0 1 true 2.21 +small molecule DB01029 Irbesartan 4.51 -4.7 8.84e-03 g/l 428.5294 87.13 136.72 47.59 7 5 1 7.4 4.12 0 5 1 6 11-15 hours +small molecule DB01030 Topotecan 1.84 -2.7 8.61e-01 g/l 421.4458 103.2 115.02 44.86 3 6 2 8 9.83 1 5 1 true 0.8 2-3 hours +small molecule DB01031 Ethinamate 1.09 -3.2 1.06e-01 g/l 167.205 52.32 44.57 17.73 2 1 1 15.37 0 1 1 true 1.2 2.5 hours +small molecule DB01032 Probenecid 1.52 -2.8 4.25e-01 g/l 285.359 74.68 73.81 29.96 6 4 1 3.53 -1 1 1 true 3.21 3.4 6-12 hours +small molecule DB01033 Mercaptopurine -0.13 -2.3 7.35e-01 g/l 152.177 53.07 43.6 14.04 0 3 2 9.5 2.99 0 2 1 true 0.01 Triphasic: 45 minutes, 2.5 hours, and 10 hours. +small molecule DB01034 Cerulenin 1.38 -2.1 1.60e+00 g/l 223.2683 72.69 62.54 23.9 7 3 1 14.16 -4.3 0 1 1 true 1.2 +small molecule DB01035 Procainamide 1.42 -1.9 3.02e+00 g/l 235.3253 58.36 72.25 27.69 6 3 2 15.75 9.04 1 1 1 true 0.88 9.32 ~2.5-4.5 hours +small molecule DB01036 Tolterodine 5.39 -4.8 5.34e-03 g/l 325.4876 23.47 103.96 39.27 7 2 1 10.28 11.01 1 2 1 5.6 1.9-3.7 hours +small molecule DB01037 Selegiline 3.08 -3.9 2.54e-02 g/l 187.2808 3.24 61.35 22.48 4 1 0 8.67 1 1 1 true 2.7 1.2-2 hours +small molecule DB01038 Carphenazine 2.84 -3.7 9.05e-02 g/l 411.56 47.02 121.46 47.25 7 5 1 15.56 8 1 4 1 true 3.3 +small molecule DB01039 Fenofibrate 4.86 -5.7 7.07e-04 g/l 360.831 52.6 97.13 38.15 7 3 0 -4.9 0 2 1 5.3 20 hours +small molecule DB01040 Hydroxystilbamidine Isethionate -0.071 532.588 118.98 110.66 30.93 6 5 4 11.08 1 2 1 1.679 +small molecule DB01041 Thalidomide 0.42 -2 2.55e+00 g/l 258.2295 83.55 64.32 24.42 1 4 1 11.59 -6.4 0 3 1 true 0.33 The mean half-life of elimination ranges from approximately 5 to 7 hours following a single dose and is not altered upon multiple dosing. +small molecule DB01042 Melphalan -0.22 -2.9 3.58e-01 g/l 305.2 66.56 78.23 31.38 8 4 2 1.29 9.51 0 1 1 true -0.52 1.5 (±0.83) hours +small molecule DB01043 Memantine 3.31 -3.6 4.55e-02 g/l 179.3018 26.02 54.49 21.82 0 1 1 10.7 1 3 1 true 3.28 60-100 hours +small molecule DB01044 Gatifloxacin -0.23 -2.8 6.31e-01 g/l 375.3941 82.11 98.82 38.29 4 7 2 5.69 8.73 0 4 1 true 2.6 7-14 hours +small molecule DB01045 Rifampicin 3.85 -4.3 4.13e-02 g/l 822.9402 220.15 225.58 86.46 5 14 6 6.9 7.53 1 5 0 2.7 1.7 3.35 (+/- 0.66) hours +small molecule DB01046 Lubiprostone 2.76 -4.2 2.56e-02 g/l 390.4619 83.83 95.6 41.52 11 5 2 4.3 -4.4 -1 2 1 true 4.3 0.9 to 1.4 hours +small molecule DB01047 Fluocinonide 2.93 -4.5 1.68e-02 g/l 494.5249 99.13 120.56 49.12 4 6 1 13.55 -3.4 0 5 1 true 3.19 +small molecule DB01048 Abacavir 0.61 -2.4 1.21e+00 g/l 286.3323 101.88 82.62 30.43 4 6 3 15.41 5.77 0 4 1 true 1.20 1.54 ± 0.63 hours +small molecule DB01049 Ergoloid mesylate 2.17 631.74 118.21 143.66 57.99 3 6 3 9.71 8.39 1 7 1 2.8 3.5 hours +small molecule DB01050 Ibuprofen 3.5 -3.5 6.84e-02 g/l 206.2808 37.3 60.73 23.76 4 2 1 4.85 -1 1 1 true 3.97 4.91 2-4 hours +small molecule DB01051 Novobiocin 3.07 -4.8 9.66e-03 g/l 612.6243 196.1 158.24 63.97 9 9 5 6.96 -3.9 -1 4 1 4.1 4.3 6 hours +small molecule DB01053 Benzylpenicillin 1.92 -3.1 2.85e-01 g/l 334.39 86.71 84.53 33.54 4 4 2 3.53 -2.6 -1 3 1 true 1.83 2.74 (at 25 °C) In adults with normal renal function is reportedly 0.4–0.9 hours +small molecule DB01054 Nitrendipine 3.21 -4.4 1.42e-02 g/l 360.3612 110.45 96.91 36.25 7 5 1 5.43 0 2 1 true 2.88 +small molecule DB01055 Mimosine -2.4 -1.2 1.31e+01 g/l 198.176 103.86 48.66 18.2 3 6 3 1.94 8.88 0 1 1 true -2.5 +small molecule DB01056 Tocainide 0.55 -2.1 1.60e+00 g/l 192.2575 55.12 58.86 21.59 2 2 2 13.65 8.23 1 1 1 true 0.76 The average plasma half-life in patients is approximately 15 hours. May be prolonged up to 35 hours in patients with severe renal function impairment (creatinine clearance less than 30 mL per min per 1.73 square meters of body surface area. +small molecule DB01057 Echothiophate -2.1 -3 2.97e-01 g/l 256.323 35.53 78.14 27.65 8 1 0 -8.2 1 0 1 true -2.25 +small molecule DB01058 Praziquantel 2.42 -2.9 3.81e-01 g/l 312.4061 40.62 88.79 34.84 1 2 0 19.38 -0.22 0 4 1 true 2.5 0.8-1.5 hours (in serum) +small molecule DB01059 Norfloxacin -0.47 -2.5 1.01e+00 g/l 319.3308 72.88 85.48 32.26 3 6 2 5.77 8.68 0 3 1 true -1.03 3-4 hours +small molecule DB01060 Amoxicillin 0.75 -2.6 9.58e-01 g/l 365.404 132.96 89.5 35.53 4 6 4 3.23 7.43 0 3 1 true 0.87 61.3 minutes +small molecule DB01061 Azlocillin 0.2 -3.3 2.33e-01 g/l 461.492 148.15 111.71 45.02 5 6 4 3.49 -5.9 -1 4 1 true 0.2 Mean elimination half-life is 1.3 to 1.5 hours. Longer in neonates, and 2 to 6 hours in patients with renal impairment. +small molecule DB01062 Oxybutynin 4.36 -4.5 1.00e-02 g/l 357.4864 49.77 105.26 41.25 10 3 1 11.53 8.77 1 2 1 true 4.3 12.4-13.2 hours +small molecule DB01063 Acetophenazine 3.48 -3.8 6.01e-02 g/l 411.56 47.02 121.7 46.68 7 5 1 15.46 8.07 1 4 1 true 2.62 +small molecule DB01064 Isoprenaline -0.27 -1.6 5.86e+00 g/l 211.2576 72.72 58.4 23.04 4 4 4 9.81 8.96 1 1 1 true 1.4 +small molecule DB01065 Melatonin 1.42 -3.2 1.43e-01 g/l 232.2783 54.12 66.28 25.65 4 2 2 15.8 -0.94 0 2 1 true 1.6 35 to 50 minutes +small molecule DB01066 Cefditoren 1.7 -4.1 4.41e-02 g/l 506.578 160.1 124.18 49.19 7 9 3 3.4 4.22 -1 4 1 Mean terminal elimination half-life is 1.6 ± 0.4 hours in young healthy adults. +small molecule DB01067 Glipizide 1.83 -4.4 1.64e-02 g/l 445.535 130.15 115.62 47.64 6 6 3 4.32 0.059 -1 3 1 true 1.91 5.9 2-5 hours +small molecule DB01068 Clonazepam 2.76 -4.5 1.06e-02 g/l 315.711 87.28 84.02 29.59 2 4 1 11.89 1.86 0 3 1 true 2.41 30-40 hours +small molecule DB01069 Promethazine 4.52 -4.1 2.45e-02 g/l 284.419 6.48 88.5 32.38 3 2 0 9.05 1 3 1 true 4.81 9.1 16-19 hours +small molecule DB01070 Dihydrotachysterol 7.86 -6.5 1.25e-04 g/l 398.6642 20.23 129.11 51.76 5 1 1 18.3 -1.4 0 3 1 7.5 +small molecule DB01071 Mequitazine 5.38 -4.9 4.01e-03 g/l 322.467 6.48 99.05 36.25 2 2 0 8.61 1 5 1 true 4.7 +small molecule DB01072 Atazanavir 4.08 -5.3 3.27e-03 g/l 704.8555 171.22 191.8 76.83 18 7 5 11.92 4.42 0 3 0 4.5 Elimination half-life in adults (healthy and HIV infected) is approximately 7 hours (following a 400 mg daily dose with a light meal). Elimination half-life in hepatically impaired is 12.1 hours (following a single 400 mg dose). +small molecule DB01073 Fludarabine -2.5 -2.1 2.97e+00 g/l 365.2117 186.07 74.93 28.88 4 10 5 1.34 0.6 -2 3 1 true -2.8 20 hours +small molecule DB01074 Perhexiline 5.87 -7 2.72e-05 g/l 277.4879 12.03 87.23 36.22 4 1 1 10.58 1 3 1 6.2 Variable and non-linear. Some reports show a half-life of 2-6 days, others indicate it could be as high as 30 days. +small molecule DB01075 Diphenhydramine 3.44 -3.5 7.52e-02 g/l 255.3547 12.47 79.93 29.86 6 2 0 8.87 1 2 1 true 3.27 8.98 1-4 hours +small molecule DB01076 Atorvastatin 4.41 -6.1 4.95e-04 g/l 557.6319 114.62 169.04 59.7 12 5 3 4.33 -2.7 -1 4 0 5.7 14 hours, but half-life of HMG-CoA inhibitor activity is 20-30 hours due to longer-lived active metabolites +small molecule DB01077 Etidronic acid -0.77 -1.2 1.15e+01 g/l 206.0282 135.29 34.51 13.97 2 7 5 0.7 -5.1 -2 0 1 true -3.8 In normal subjects, plasma half-life of etidronic acid, based on non-compartmental pharmacokinetics is 1 to 6 hours. +small molecule DB01078 Deslanoside -0.49 -3.3 4.68e-01 g/l 943.0791 282.21 225.65 100.65 10 18 9 7.15 -3.2 0 9 0 0.2 36 hours +small molecule DB01079 Tegaserod 1.03 -3.3 1.50e-01 g/l 301.3867 95.03 112.16 35.41 7 6 4 14.91 9.8 1 2 1 true 2.6 11 ± 5 hours +small molecule DB01080 Vigabatrin -2.6 -0.13 9.66e+01 g/l 129.157 63.32 34.29 13.64 4 3 2 4.61 9.91 0 0 1 true -2.16 "Neonates, 50 mg/kg = 7.5 ± 2.1 hours (due to reduced renal function); +Infants = 5.7 hours; +Adults = 7.5 hours; +Elderly = 12 - 13 hours + + +" +small molecule DB01081 Diphenoxylate 5.74 -5.5 1.46e-03 g/l 452.5873 53.33 146.76 51.58 9 3 0 8.5 1 4 1 6.3 12-14 hours +small molecule DB01082 Streptomycin -2.6 -1.7 1.28e+01 g/l 581.5741 331.43 149.47 55.76 9 19 14 10.88 11.9 3 3 0 -6.4 5 - 6 hours in adults with normal renal function +small molecule DB01083 Orlistat 7.61 -6.7 9.19e-05 g/l 495.7348 81.7 139.94 61.12 23 3 1 12.74 -0.91 0 1 0 8.6 1 to 2 hours. +small molecule DB01084 Emedastine 2.91 -2.3 1.44e+00 g/l 302.4145 33.53 90.47 35.49 5 4 0 8.68 1 3 1 true 2.6 The elimination half-life of oral emedastine in plasma is 3-4 hours. +small molecule DB01085 Pilocarpine 1.15 -2 2.07e+00 g/l 208.2569 44.12 56.53 22.34 3 2 0 6.61 0 2 1 true 1.1 6.78 0.76 hours +small molecule DB01086 Benzocaine 2.2 -1.8 2.85e+00 g/l 165.1891 52.32 47.53 17.46 3 2 1 2.78 0 1 1 true 1.86 2.51 (at 25 °C) +small molecule DB01087 Primaquine 2.76 -3.7 5.64e-02 g/l 259.3467 60.17 78.51 29.92 6 4 2 17.11 10.2 1 2 1 true 2.1 3.7-7.4 hours +small molecule DB01088 Iloprost 5.04 -5.4 2.00e-03 g/l 478.6197 83.83 139.85 55.4 13 4 2 13.72 -0.87 0 3 1 true 4.8 20-30 minutes +small molecule DB01089 Deserpidine 4.25 -4.7 1.11e-02 g/l 578.6527 108.55 154.96 62.59 9 7 1 16.37 7.57 1 6 1 3.3 +small molecule DB01090 Pentolinium -2.3 -7.4 1.16e-05 g/l 240.428 0 99.03 31.36 6 0 0 2 2 1 true +small molecule DB01091 Butenafine 5.85 -6.6 7.56e-05 g/l 317.4672 3.24 104.33 38.41 5 1 0 9.23 1 3 1 6.6 Following topical application, a biphasic decline of plasma butenafine concentrations was observed with the half-lives estimated to be 35 hours initial and over 150 hours terminal. +small molecule DB01092 Ouabain -1 -2.1 4.61e+00 g/l 584.6525 206.6 140.83 59.93 4 11 8 7.18 -2.9 0 6 0 -2.00 +small molecule DB01093 Dimethyl sulfoxide -1.1 -0.08 6.57e+01 g/l 78.133 17.07 20.73 7.91 0 1 0 -6.2 0 0 1 true -1.35 +small molecule DB01094 Hesperetin 2.52 -3.3 1.38e-01 g/l 302.2788 96.22 77.75 29.3 2 6 3 7.92 -3.9 0 3 1 true 2.60 +small molecule DB01095 Fluvastatin 3.69 -5 4.41e-03 g/l 411.4659 82.69 114.86 43.9 8 4 3 4.56 -2.8 -1 3 1 true 4.5 3 hours +small molecule DB01096 Oxamniquine 1.54 -3.4 1.24e-01 g/l 279.3348 90.11 79.87 30.19 5 5 3 14.55 9.9 1 2 1 true 2.24 1-2.5 hours +small molecule DB01097 Leflunomide 2.52 -3.5 8.44e-02 g/l 270.2073 55.13 64.16 23.11 3 2 1 10.41 -0.45 0 2 1 true 2.8 2 weeks +small molecule DB01098 Rosuvastatin 1.47 -3.7 8.86e-02 g/l 481.538 140.92 121.44 48.55 9 8 3 4 -2.8 -1 2 1 true 0.13 19 hours +small molecule DB01099 Flucytosine -0.24 -1.8 1.92e+00 g/l 129.0925 67.48 38.22 9.97 0 3 2 8.16 1.06 0 1 1 true -1.1 3.26 2.4 to 4.8 hours. +small molecule DB01100 Pimozide 6.36 -5.4 1.73e-03 g/l 461.5462 35.58 132.21 50.04 7 2 1 12.9 8.38 1 5 1 6.30 8.63 29 ± 10 hours (single-dose study of healthy volunteers). +small molecule DB01101 Capecitabine 1.17 -3.2 2.48e-01 g/l 359.3501 120.69 82.75 35.81 7 6 3 8.23 -3.6 0 2 1 true 0.4 45-60 minutes for capecitabine and its metabolites. +small molecule DB01102 Arbutamine 2.08 -3.6 8.42e-02 g/l 317.3795 92.95 89.78 35.54 8 5 5 8.97 9.76 1 2 1 true 2.9 Elimination half-life is approximately 8 minutes. +small molecule DB01103 Quinacrine 6.13 -5.2 2.39e-03 g/l 399.957 37.39 118.96 46.32 9 4 1 10.33 2 3 1 5.5 10.3 5 to 14 days +small molecule DB01104 Sertraline 5.06 -6.3 1.45e-04 g/l 306.23 12.03 85.74 32.44 2 1 1 9.85 1 3 1 5.1 The elimination half-life of sertraline is approximately 25-26 hours. The elimination half-life of desmethylsertraline is approximately 62-104 hours. +small molecule DB01105 Sibutramine 5.05 -5.5 9.40e-04 g/l 279.848 3.24 83.92 32.9 5 1 0 9.77 1 2 1 5.2 1.1 hours +small molecule DB01106 Levocabastine 4.56 -5.1 3.47e-03 g/l 420.5191 64.33 118.48 45.72 4 4 1 3.71 10.32 0 4 1 true 5 36 hours (after oral administration) +small molecule DB01107 Methyprylon 0.94 -1.2 1.13e+01 g/l 183.2475 46.17 50.25 19.95 2 2 1 14.53 -3.1 0 1 1 true 0.78 6-16 hours +small molecule DB01108 Trilostane 2.41 -3.8 5.93e-02 g/l 329.4333 76.78 90.17 36.96 0 4 2 5.23 -0.88 -1 5 1 true 3 8 hours. +small molecule DB01109 Heparin -13.2 "1.5 hours. + +The plasma half-life of heparin increases from about 60 minutes with a 100 unit/kg dose to about 150 minutes with a 400 unit/kg dose. " +small molecule DB01110 Miconazole 5.86 -5.7 7.63e-04 g/l 416.129 27.05 103.07 39.54 6 2 0 6.77 0 3 1 6.1 +small molecule DB01111 Colistimethate -1.2 -2.6 4.17e+00 g/l 1634.87 706.71 370.19 161.9 44 33 18 -4.3 6.46 -5 1 0 2-3 hours following either intravenous or intramuscular administration in adults and in the pediatric population, including premature infants. +small molecule DB01112 Cefuroxime -0.24 -3.2 2.84e-01 g/l 424.385 173.76 97.17 38.75 8 7 3 3.15 -1.1 -1 3 1 true -0.16 Approximately 80 minutes following intramuscular or intravenous injection. +small molecule DB01113 Papaverine 4.19 -4.4 1.29e-02 g/l 339.385 49.81 95.52 36.57 6 5 0 6.03 0 3 1 true 3 0.5-2 hours +small molecule DB01114 Chlorphenamine 3.74 -3.7 5.19e-02 g/l 274.788 16.13 80.85 30.82 5 2 0 9.47 1 2 1 true 3.38 9.13 (at 25 °C) 21-27 hours +small molecule DB01115 Nifedipine 2.49 -4.3 1.77e-02 g/l 346.3346 110.45 92.16 33.85 6 5 1 5.33 0 2 1 true 2.20 2 hours +small molecule DB01116 Trimethaphan 4.4 -4.8 6.65e-03 g/l 365.512 23.55 105.43 40.13 4 1 0 -2 1 5 1 true 3.473 +small molecule DB01117 Atovaquone 4.74 -5.7 7.96e-04 g/l 366.837 54.37 103.11 39.55 2 3 1 8.23 -4.1 0 4 1 true 5.8 2.2 to 3.2 days +small molecule DB01118 Amiodarone 7.24 -5.1 4.76e-03 g/l 645.3116 42.68 145.05 56.78 11 3 0 8.47 1 3 0 7.57 58 days (range 15-142 days) +small molecule DB01119 Diazoxide 1.09 -2.6 5.52e-01 g/l 230.671 58.53 54.84 20.98 0 4 1 10.48 1.33 0 2 1 true 1.20 8.74 28 ±8.3 hours in normal adults. +small molecule DB01120 Gliclazide 1.52 -3.2 1.90e-01 g/l 323.411 78.51 83.88 34.17 2 4 2 4.07 1.38 -1 3 1 true 2.6 10.4 hours. Duration of action is 10-24 hours. +small molecule DB01121 Phenacemide 0.81 -2.2 1.06e+00 g/l 178.1879 72.19 47.43 17.49 2 2 2 11.75 -7.8 0 1 1 true 0.87 22-25 hours. +small molecule DB01122 Ambenonium 2.27 -8.8 9.42e-07 g/l 537.565 58.2 173.57 59.98 15 2 2 10.78 -3.6 2 2 0 +small molecule DB01123 Proflavine 2.1 -3.3 1.04e-01 g/l 209.2465 64.93 65.46 23.17 0 3 2 8.32 1 3 1 true 1.83 8.06 (at 20 °C) +small molecule DB01124 Tolbutamide 2.04 -3.1 2.02e-01 g/l 270.348 75.27 70.27 29.1 4 3 2 4.33 -1 1 1 true 2.34 5.16 Approximately 7 hours with interindividual variations ranging from 4-25 hours. Tolbutamide has the shortest duration of action, 6-12 hours, of the antidiabetic sulfonylureas. +small molecule DB01125 Anisindione 2.99 -4.3 1.28e-02 g/l 252.2647 43.37 71.7 26.3 2 3 0 4.5 -4.8 -1 3 1 true 2.88 Not Known +small molecule DB01126 Dutasteride 5.45 -5.8 9.08e-04 g/l 528.5297 58.2 127.9 50.13 4 2 2 12.56 2.17 0 5 0 6.8 5 weeks +small molecule DB01127 Econazole 4.67 -5.4 1.48e-03 g/l 381.684 27.05 98.26 37.37 6 2 0 6.77 0 3 1 5.5 +small molecule DB01128 Bicalutamide 2.7 -4.7 9.28e-03 g/l 430.373 107.26 96.59 36.68 6 5 2 11.95 -4 0 2 1 true 2.5 12.0 5.9 days +small molecule DB01129 Rabeprazole 2.04 -3 3.36e-01 g/l 359.443 77.1 98.07 39.64 8 5 1 9.35 4.24 0 3 1 true 0.6 1-2 hours (in plasma) +small molecule DB01130 Prednicarbate 3.08 -4.9 5.62e-03 g/l 488.5699 116.2 127.8 51.39 9 6 1 14.82 -2.9 0 4 1 true 2.9 +small molecule DB01131 Proguanil 1.9 -3 2.86e-01 g/l 253.731 88.79 71.07 26.84 2 5 3 19.77 10.12 1 1 1 true 2.53 Approximately 20 hours +small molecule DB01132 Pioglitazone 3.17 -4.9 4.42e-03 g/l 356.439 68.29 97.39 37.91 7 4 1 6.66 5.6 -1 3 1 true 2.3 3-7 hours +small molecule DB01133 Tiludronate 0.62 -1.7 6.97e+00 g/l 318.608 115.06 65.11 25.37 4 6 4 1.03 -2 1 1 true -0.6 Half-life in healthy subjects is 50 hours following administration of a 400 mg single oral dose. Half-life in pagetic patients is about 150 hours following administration of 400 mg tiludronate a day for 12 days. In patients with renal insufficiency (creatinine clearance between 11 and 18 mL per minute [mL/min]), half-life is 205 hours from plasma after administration of a single, oral dose equivalent to 400 mg tiludronate. +small molecule DB01134 Desoxycorticosterone Pivalate 3.9 -5.5 1.41e-03 g/l 414.5775 60.44 117.26 48.32 5 3 0 17.19 -4.8 0 4 1 4 +small molecule DB01135 Doxacurium chloride 3.44 -7.1 9.02e-05 g/l 1035.2223 163.36 302.15 113.06 29 14 0 18.41 -4.1 2 6 0 99 minutes in normal healthy adults. +small molecule DB01136 Carvedilol 3.05 -5 4.44e-03 g/l 406.4742 75.74 115.64 45.03 10 5 3 14.03 8.74 1 4 1 true 4.19 7-10 hours +small molecule DB01137 Levofloxacin -0.02 -2.4 1.44e+00 g/l 361.3675 73.32 94.94 36.69 2 7 1 5.45 6.2 -1 4 1 true 2.1 6-8 hours +small molecule DB01138 Sulfinpyrazone 2.92 -3.1 3.23e-01 g/l 404.482 57.69 113.62 42.15 6 3 0 3.41 -6.7 -1 4 1 true 2.30 3.25 Approximately 4-6 hours +small molecule DB01139 Cefapirin 0.18 -3.5 1.51e-01 g/l 423.463 125.9 102.43 40.63 8 6 2 3.54 5 -1 3 1 true -1.15 2.15 +small molecule DB01140 Cefadroxil 0.51 -3 3.99e-01 g/l 363.388 132.96 90.95 35.86 4 6 4 3.45 7.43 0 3 1 true -0.4 1.5 hours +small molecule DB01141 Micafungin 0.67 -3.8 2.18e-01 g/l 1270.274 510.14 303.07 128.22 18 22 16 -2.2 -3.6 -1 7 0 -1.5 14-17 hours +small molecule DB01142 Doxepin 4.08 -3.9 3.19e-02 g/l 279.3761 12.47 98.24 32.47 3 2 0 9.76 1 3 1 true 4.29 6 - 24.5 hours +small molecule DB01143 Amifostine -1.4 -1.1 1.87e+01 g/l 214.223 95.58 51.28 21.01 7 5 4 2.06 11.01 0 0 1 true -1.9 8 minutes +small molecule DB01144 Diclofenamide 0.92 -2.9 3.98e-01 g/l 305.159 120.32 59.98 25.04 2 4 2 7.94 0 1 1 true 0.2 +small molecule DB01145 Sulfoxone 1.38 -2.2 2.63e+00 g/l 404.482 132.8 96.95 38.81 8 8 4 -1.5 -0.056 -2 2 1 true -2.8 3-8 hours +small molecule DB01146 Diphenylpyraline 3.82 -4.2 1.88e-02 g/l 281.392 12.47 87.36 32.97 4 2 0 8.87 1 3 1 true 3.7 +small molecule DB01147 Cloxacillin 2.61 -3.9 5.32e-02 g/l 435.881 112.74 106.64 41.64 4 5 2 3.75 -0.41 -1 4 1 true 2.48 2.78 +small molecule DB01148 Flavoxate 3.65 -4.4 1.54e-02 g/l 391.4596 55.84 113.51 43.39 6 4 0 7.29 1 4 1 true 4.4 7.3 +small molecule DB01149 Nefazodone 3.71 -3.8 6.98e-02 g/l 470.007 51.62 132.38 51.85 10 5 0 7.09 1 4 1 true 4.7 2-4 hours +small molecule DB01150 Cefprozil 0.94 -3.4 1.49e-01 g/l 389.426 132.96 101.27 39.35 5 6 4 3.53 7.43 0 3 1 true 0.6 1.3 hours +small molecule DB01151 Desipramine 4.02 -3.8 3.96e-02 g/l 266.3807 15.27 85.31 31.74 4 2 1 10.02 1 3 1 true 4.90 10.4 7-60+ hours; 70% eliminated renally +small molecule DB01152 Candicidin -0.94 -5.1 9.34e-03 g/l 1109.3009 356.38 300.5 119.88 10 19 11 3.68 9.07 0 4 0 1.7 +small molecule DB01153 Sertaconazole 5.74 -4.8 6.37e-03 g/l 437.77 27.05 111.6 42.93 6 2 0 6.77 0 4 1 6.2 +small molecule DB01154 Thiamylal 3.11 -3.7 5.06e-02 g/l 254.349 58.2 70.64 26.75 5 2 2 7.2 -3 0 1 1 true 3.23 7.48 Although no studies have been performed on humans, the half-life in cats is 14.3 hours. +small molecule DB01155 Gemifloxacin -0.82 -3.3 2.10e-01 g/l 389.3809 121.35 99.74 39.3 5 9 2 5.53 9.53 0 4 1 true 2.3 7 (± 2) hours +small molecule DB01156 Bupropion 3.28 -3.5 6.93e-02 g/l 239.741 29.1 67.7 25.93 4 2 1 18.29 8.22 1 1 1 true 3.6 24 hours +small molecule DB01157 Trimetrexate 2.36 -4.1 3.09e-02 g/l 369.4176 117.54 107.7 40.24 6 8 3 17.04 7.54 1 3 1 true 2.55 8.0 11 to 20 hours +small molecule DB01158 Bretylium -1.4 -6.3 1.54e-04 g/l 243.163 0 72.89 23.24 3 0 0 17.58 1 1 1 true The terminal half-life in four normal volunteers averaged 7.8±0.6 hours (range 6.9-8.1). During hemodialysis, this patient's arterial and venous bretylium concentrations declined rapidly, resulting in a half-life of 13 hours. +small molecule DB01159 Halothane 2.5 -1.7 3.81e+00 g/l 197.382 0 24.63 9.78 1 0 0 0 0 1 true 2.30 +small molecule DB01160 Dinoprost Tromethamine 2.61 475.616 97.99 100.47 41.56 15 5 4 4.36 -1.6 -1 1 1 true -0.12 The half-life of dinoprost in amniotic fluid is 3 to 6 hours. The plasma half-life of dinoprost after intravenous administration is reported to be less than 1 minute. +small molecule DB01161 Chloroprocaine 2.72 -2.3 1.30e+00 g/l 270.755 55.56 75.1 28.74 7 3 1 8.96 1 1 1 true 2.86 21 +/- 2 seconds +small molecule DB01162 Terazosin 1.12 -2.4 1.50e+00 g/l 387.4329 103.04 105.18 41.26 4 8 1 19.93 7.24 1 4 1 true 1 12 hours +small molecule DB01163 Amdinocillin 1.41 -2.5 9.79e-01 g/l 325.426 73.21 84.31 34.18 2 5 1 3.3 7.92 0 3 1 true 1.3 Approximately 1 hour in patients with normal renal function. Increases to 3 to 6 hours in anephric patients. +small molecule DB01164 Calcium Chloride -0.57 110.984 0 0 1.78 0 0 0 -7 -1 0 1 true +small molecule DB01165 Ofloxacin -0.02 -2.4 1.44e+00 g/l 361.3675 73.32 94.94 36.69 2 7 1 5.45 6.2 -1 4 1 true -0.39 9 hours +small molecule DB01166 Cilostazol 3.38 -4.1 3.24e-02 g/l 369.4607 81.93 117.13 41.15 7 5 1 14.42 -0.51 0 4 1 true 2.3 11-13 hours. +small molecule DB01167 Itraconazole 5.48 -4.9 9.64e-03 g/l 705.633 100.79 200.4 74.7 11 9 0 3.92 0 7 0 5.66 3.70 21 hours +small molecule DB01168 Procarbazine 0.53 -3 2.28e-01 g/l 221.2988 53.16 86.98 25.88 5 3 3 15.03 5.6 0 1 1 true 0.06 10 minutes +small molecule DB01169 Arsenic trioxide 2.31 197.8414 27.69 4.05 7.14 0 3 0 -5.2 0 2 1 true +small molecule DB01170 Guanethidine 0.89 -1.9 2.25e+00 g/l 198.3085 67.64 59.7 23.67 3 4 2 11.77 2 1 1 true 0.8 1.5 days +small molecule DB01171 Moclobemide 1.56 -2.4 1.12e+00 g/l 268.739 41.57 71.93 28.28 4 3 1 14.73 6.02 0 2 1 true 1.5 1-2 hours (4 hours in cirrhotic patients); metabolites are renally excreted +small molecule DB01172 Kanamycin -3.1 -0.72 9.23e+01 g/l 484.4986 282.61 106.13 47.57 6 15 11 12.11 9.75 4 3 0 -6.3 2.5 hours +small molecule DB01173 Orphenadrine 3.5 -4 3.00e-02 g/l 269.3813 12.47 84.97 31.83 6 2 0 8.87 1 2 1 true 3.77 8.91 13-20 hours +small molecule DB01174 Phenobarbital 1.4 -2.9 2.76e-01 g/l 232.2353 75.27 59.75 22.61 2 3 2 8.14 0 2 1 true 1.47 7.3 53 to 118 hours (mean 79 hours) +small molecule DB01175 Escitalopram 3.58 -4.7 5.88e-03 g/l 324.3919 36.26 94.02 35.21 5 3 0 9.78 1 3 1 true 3.5 27-32 hours +small molecule DB01176 Cyclizine 3.55 -3.5 7.52e-02 g/l 266.3807 6.48 84.93 31.53 3 2 0 8.51 1 3 1 true 3 20 hours +small molecule DB01177 Idarubicin 1.69 -2.8 7.72e-01 g/l 497.4939 176.61 126.43 50.33 3 10 5 9.55 8.95 1 5 1 true 0.2 22 hours +small molecule DB01178 Chlormezanone 0.84 -2.2 1.61e+00 g/l 273.736 54.45 64.88 25.89 1 3 0 19.07 -2.5 0 2 1 true 1.3 +small molecule DB01179 Podofilox 2.37 -3.6 1.14e-01 g/l 414.4053 92.68 103.91 42 4 7 1 14.02 -3.2 0 5 1 true 1.5 1.0 to 4.5 hours. +small molecule DB01180 Rescinnamine 4.48 -5.3 3.49e-03 g/l 634.716 117.78 171.16 69.65 11 8 1 16.29 7.56 1 6 0 3.5 +small molecule DB01181 Ifosfamide 0.57 -1.2 1.50e+01 g/l 261.086 41.57 58.48 23.94 5 2 1 13.24 0.12 0 1 1 true 0.86 7-15 hours. The elimination half-life increase appeared to be related to the increase in ifosfamide volume of distribution with age. +small molecule DB01182 Propafenone 3.1 -4.7 7.58e-03 g/l 341.444 58.56 100.21 39.75 11 4 2 14.09 9.63 1 2 1 true 3.2 2-10 hours +small molecule DB01183 Naloxone 1.47 -1.8 5.64e+00 g/l 327.3743 70 88.72 33.8 2 5 2 7.27 10.63 1 5 1 true 2.09 "Adults = 30-81 minutes; +Neonates = 3.1 ± 0.5 hours. " +small molecule DB01184 Domperidone 3.7 -3.7 9.25e-02 g/l 425.911 67.92 119.37 45.61 5 3 2 12.52 7.03 1 5 1 true 3.90 7.9 7 hours +small molecule DB01185 Fluoxymesterone 2.5 -3.9 4.52e-02 g/l 336.4409 57.53 90.19 36.63 0 3 2 13.6 -3 0 4 1 true 2.38 9.2 hours +small molecule DB01186 Pergolide 4.17 -5.7 5.84e-04 g/l 314.488 19.03 97.02 38.4 4 1 1 17.35 9.49 1 4 1 true 4 27 hours +small molecule DB01187 Iophendylate 6.79 -7.2 2.52e-05 g/l 416.3368 26.3 101.6 41.29 12 1 0 -7 0 1 0 7.7 +small molecule DB01188 Ciclopirox 2.15 -2.2 1.41e+00 g/l 207.2689 40.54 60.91 23.12 1 2 1 6.84 -6.2 -1 2 1 true 2.3 1.7 hours for 1% topical solution. +small molecule DB01189 Desflurane 2.19 -1.7 3.54e+00 g/l 168.0378 9.23 18.12 7.89 3 1 0 18.87 -4.8 0 0 1 true 1.9 +small molecule DB01190 Clindamycin 1.76 -2.1 3.10e+00 g/l 424.983 102.26 105.72 44.49 7 6 4 12.16 7.55 1 2 1 true 2.16 2.4 hours +small molecule DB01191 Dexfenfluramine 3.3 -4 2.15e-02 g/l 231.2573 12.03 59.2 22.69 5 1 1 10.22 1 1 1 true 3.5 17-20 hours +small molecule DB01192 Oxymorphone 1.26 -1.1 2.56e+01 g/l 301.3371 70 79.56 30.77 0 5 2 7.34 10.93 1 5 1 true 0.83 8.17 1.3 (+/-0.7) hours +small molecule DB01193 Acebutolol 1.43 -3.3 1.72e-01 g/l 336.4259 87.66 94.87 38.51 10 5 3 13.91 9.57 1 1 1 true 1.71 The plasma elimination half-life is approximately 3 to 4 hours. The half-life of its metabolite, diacetolol, is 8 to 13 hours. +small molecule DB01194 Brinzolamide -0.65 -2.7 7.13e-01 g/l 383.507 118.8 87.2 37.93 7 6 2 8.19 6.78 0 2 1 true -1.8 111 days +small molecule DB01195 Flecainide 2.98 -4.1 3.24e-02 g/l 414.3427 59.59 88.4 35.92 9 4 2 13.68 9.62 1 2 1 true 3.78 9.3 20 hours (range 12-27 hours) +small molecule DB01196 Estramustine 4.97 -6.1 3.85e-04 g/l 440.403 49.77 116.21 48.06 6 2 1 19.38 -0.88 0 4 1 5.7 20 hours +small molecule DB01197 Captopril 1.02 -1.7 4.52e+00 g/l 217.285 57.61 54.63 21.72 3 3 2 4.02 -1.2 -1 1 1 true 0.34 2 hours +small molecule DB01198 Zopiclone 0.97 -2.6 8.85e-01 g/l 388.808 91.76 95.89 37.67 3 6 0 13.04 6.89 0 4 1 true 0.8 Elimination half life is approximately 5 hours (range 3.8 to 6.5 hours) and is prolonged to 11.9 hours in patients with hepatic insufficiency. +small molecule DB01199 Tubocurarine 3.12 -6.3 3.23e-04 g/l 609.7312 80.62 187.06 66.41 2 5 2 6.45 8.12 1 7 1 1-2 hours +small molecule DB01200 Bromocriptine 3.2 -3.9 8.58e-02 g/l 654.595 118.21 165.51 66.44 5 6 3 9.68 6.71 0 7 1 3.5 2-8 hours +small molecule DB01201 Rifapentine 4.83 -4.6 2.13e-02 g/l 877.0307 220.15 242 93.14 6 14 6 7.01 7.98 1 6 0 4 +small molecule DB01202 Levetiracetam -0.64 0.24 2.98e+02 g/l 170.209 63.4 44.08 17.78 3 2 1 16.09 -1 0 1 1 true -0.6 6-8 hours +small molecule DB01203 Nadolol 1.23 -2.1 2.25e+00 g/l 309.4006 81.95 85.53 34.63 6 5 4 13.59 9.76 1 2 1 true 0.81 9.67 14-24 hours +small molecule DB01204 Mitoxantrone 0.91 -2.8 7.34e-01 g/l 444.4809 163.18 123.53 48.49 12 10 8 9.78 9.08 2 3 0 -3.1 75 hours +small molecule DB01205 Flumazenil 1.54 -2.5 1.04e+00 g/l 303.2884 64.43 87.93 29.97 3 3 0 3.27 0 3 1 true 1.00 Initial distribution half-life is 4 to 11 minutes and the terminal half-life is 40 to 80 minutes. Prolongation of the half-life to 1.3 hours in patients with moderate hepatic impairment and 2.4 hours in severely impaired patients. Compared to adults, the elimination half-life in pediatric patients was more variable, averaging 40 minutes (range: 20 to 75 minutes). +small molecule DB01206 Lomustine 2.62 -2.5 7.55e-01 g/l 233.695 61.77 58.65 23.61 4 2 1 13.3 -5.3 0 1 1 true 2.83 Approximately 94 minutes, however the metabolites have a serum half-life of 16 to 48 hours. +small molecule DB01207 Ridogrel 3.24 -4.6 8.39e-03 g/l 366.3344 71.78 88.89 34.94 9 5 1 3.5 4.26 -1 2 1 true 4.3 +small molecule DB01208 Sparfloxacin -0.07 -3.5 1.13e-01 g/l 392.3998 98.9 101.69 38.98 3 7 3 5.75 8.79 0 4 1 true 2.5 Mean terminal elimination half-life of 20 hours (range 16-30 hours). Prolonged in patients with renal impairment (creatinine clearance <50 mL/min). +small molecule DB01209 Dezocine 3.77 -4.2 1.40e-02 g/l 245.3599 46.25 74.19 28.49 0 2 2 10.43 9.67 1 3 1 true 3.3 Elimination half-life following intramuscular administration averages 2.2 hours. Elimination half-life following a 5mg intravenous dose averages 1.7 to 2.6 hours (range 0.6 to 4.4 hours) while a 10mg dose averages 2.4 to 2.6 hours (range 1.2 to 7.4 hours). In patients with hepatic cirrhosis, the half-life is increased by 30 to 50%. +small molecule DB01210 Levobunolol 2.06 -3.1 2.51e-01 g/l 291.3853 58.56 83.28 33.38 6 4 2 14.09 9.66 1 2 1 true 2.40 20 hours +small molecule DB01211 Clarithromycin 3.18 -3.5 2.17e-01 g/l 747.9534 182.91 190.79 82.03 8 13 4 12.46 8.38 1 3 0 3.16 8.99 (at 25 °C) 3-4 hours +small molecule DB01212 Ceftriaxone -0.01 -3.7 1.05e-01 g/l 554.58 208.98 128.47 51.47 8 12 4 3.19 4.17 -1 4 0 -1.7 5.8-8.7 hours +small molecule DB01213 Fomepizole 0.41 0.83 5.59e+02 g/l 82.1038 28.68 24.79 8.58 0 1 1 15.82 2.13 0 1 1 true 0.9 The plasma half-life of Antizol varies with dose, even in patients with normal renal function, and has not been calculated. +small molecule DB01214 Metipranolol 2.13 -3.2 1.73e-01 g/l 309.4006 67.79 86.63 35.85 8 4 2 14.09 9.67 1 1 1 true 2.66 +small molecule DB01215 Estazolam 1.72 -3.8 4.23e-02 g/l 294.738 43.07 94.44 29.83 1 3 0 18.4 4.97 0 4 1 true 4.7 The range of estimates for the mean elimination half-life of estazolam varies from 10 to 24 hours. +small molecule DB01216 Finasteride 3.53 -5.3 1.98e-03 g/l 372.5441 58.2 108.2 43.93 2 2 2 14.53 2.22 0 4 1 true 3.03 4.5 hours (range 3.3-13.4 hours) +small molecule DB01217 Anastrozole 2.31 -3.6 6.61e-02 g/l 293.3663 78.29 97.47 31.97 4 4 0 2.25 0 2 1 true 2.4 50 hours +small molecule DB01218 Halofantrine 7.34 -6.7 1.11e-04 g/l 500.424 23.47 131.66 51.53 11 2 1 14.47 10.05 1 3 0 8.9 6-10 days +small molecule DB01219 Dantrolene 1.65 -3.6 8.05e-02 g/l 314.253 120.73 78.87 29.98 4 5 1 9.23 -1.4 0 3 1 true 1.70 The mean biologic half-life after intravenous administration is variable, between 4 to 8 hours under most experimental conditions, while oral is 8.7 hours for a 100mg dose. +small molecule DB01220 Rifaximin 4.94 -5 7.38e-03 g/l 785.8785 198.38 216.69 82.26 3 11 5 3.66 11.87 -1 6 0 2.6 Approximately 6 hours. +small molecule DB01221 Ketamine 2.69 -3.7 4.64e-02 g/l 237.725 29.1 65.55 24.97 2 2 1 18.78 7.45 1 2 1 true 2.9 2.5-3 hours. +small molecule DB01222 Budesonide 2.42 -4 4.57e-02 g/l 430.5339 93.06 116.11 47.11 4 6 2 13.74 -2.9 0 5 1 true 1.9 Following IV administration of budesonide, the elimination half-life is 2.0 to 3.6 hours. This value does not differ between healthy adults and patients with Crohn’s disease. +small molecule DB01223 Aminophylline -0.77 420.4264 69.3 44.93 16.86 1 3 1 7.82 -0.78 0 4 1 true -3.03 7-9 hours +small molecule DB01224 Quetiapine 2.93 -4 4.03e-02 g/l 383.507 48.3 114.09 42.78 5 5 1 15.12 7.06 1 4 1 true 2.8 6 hours +small molecule DB01225 Enoxaparin -1.7 -2 1.08e+01 g/l 1134.928 610.49 195.91 93.37 20 33 15 -2.8 -7 4 0 -13.2 4.5 hours +small molecule DB01226 Mivacurium 3.8 -7.5 3.26e-05 g/l 1029.2608 144.9 308.74 116.68 30 12 0 18.59 -4.1 2 6 0 The mean elimination half-life ranges from 1.7 to 2.6 minutes in healthy, young adults administered 0.1 to 0.25 mg/kg mivacurium. In 9 patients with end-stage liver disease undergoing liver transplant surgery, plasma clearance was approximately 50% lower than that in 8 control patients with normal hepatic function, while the elimination half-life increased to 4.4 minutes from the 1.8 minute control value. +small molecule DB01227 Levomethadyl Acetate 4.78 -5.3 1.79e-03 g/l 353.4977 29.54 117.86 40.53 9 2 0 9.87 1 2 1 true 5.4 2.6 days +small molecule DB01228 Encainide 4.29 -4.9 4.01e-03 g/l 352.4699 41.57 107.77 41.04 6 3 1 12.37 9.48 1 3 1 true 4 1-2 hours +small molecule DB01229 Paclitaxel 3.2 -5.2 5.56e-03 g/l 853.9061 221.29 218.29 87.17 14 10 4 10.36 -1 0 7 0 3 When a 24 hour infusion of 135 mg/m^2 is given to ovarian cancer patients, the elimination half=life is 52.7 hours. +small molecule DB01230 Pemoline 0.52 -2.3 9.79e-01 g/l 176.172 64.68 45.7 17.04 1 4 1 14.95 0.99 0 2 1 true 0.7 The serum half-life of pemoline is approximately 12 hours. +small molecule DB01231 Diphenidol 4.08 -4.7 5.87e-03 g/l 309.4452 23.47 96.92 36.66 6 2 1 13.4 9.23 1 3 1 true 4.3 4 hours +small molecule DB01232 Saquinavir 4.04 -5.4 2.47e-03 g/l 670.8408 166.75 186.67 73.83 13 7 5 13.61 8.47 1 5 0 3.8 +small molecule DB01233 Metoclopramide 2.18 -3 3.10e-01 g/l 299.796 67.59 83.52 32.7 7 4 2 14.49 9.04 1 1 1 true 2.62 9.27 (at 25 °C) 5-6 hr +small molecule DB01234 Dexamethasone 1.93 -3.9 5.05e-02 g/l 392.4611 94.83 102.49 40.83 2 5 3 12.42 -3.3 0 4 1 true 1.83 36-54 hours +small molecule DB01235 L-DOPA -2.3 -1.8 3.30e+00 g/l 197.1879 103.78 49.08 18.91 3 5 4 1.65 9.06 0 1 1 true -2.39 2.32 (at 25 °C) 50 to 90 minutes +small molecule DB01236 Sevoflurane 2.44 -2.1 1.48e+00 g/l 200.0548 9.23 23.3 9.83 4 1 0 15.07 -4.5 0 0 1 true 2.4 15-23 hours +small molecule DB01237 Bromodiphenhydramine 4.16 -5 3.45e-03 g/l 334.251 12.47 87.55 33.48 6 2 0 8.87 1 2 1 true 4 1 to 4 hours +small molecule DB01238 Aripiprazole 5.21 -4.8 7.77e-03 g/l 448.385 44.81 124.34 49.23 7 4 1 13.51 7.46 1 4 1 true 4.5 75-146 hours +small molecule DB01239 Chlorprothixene 5.42 -5.9 3.66e-04 g/l 315.86 3.24 104.66 35.85 3 1 0 9.76 1 3 1 5.18 8 to 12 hours +small molecule DB01240 Epoprostenol 3.83 -3.4 1.36e-01 g/l 352.4651 86.99 99.01 41.62 10 5 3 4.43 -1.6 -1 2 1 true 3 The in vitro half-life of epoprostenol in human blood at 37°C and pH 7.4 is approximately 6 minutes; the in vivo half-life of epoprostenol in humans is therefore expected to be no greater than 6 minutes. +small molecule DB01241 Gemfibrozil 3.61 -4 2.78e-02 g/l 250.3334 46.53 71.82 28.9 6 3 1 4.42 -4.8 -1 1 1 true 3.4 1.5 hours +small molecule DB01242 Clomipramine 5.04 -4.3 1.44e-02 g/l 314.852 6.48 95.41 35.73 4 2 0 9.2 1 3 1 true 5.19 Following oral administration of a single 150 mg dose of clomipramine, the average elimination half-life of clomipramine was 32 hours (range: 19-37 hours) and of desmethylclomipramine was 69 hours (range: 54-77 hours). Elimination half-life may vary substantially with different doses due to saturable kinetics (i.e. metabolism). +small molecule DB01243 Chloroxine 3.44 -3.2 1.38e-01 g/l 214.048 33.12 51.57 19.32 0 2 1 6.95 3.4 -1 2 1 true 3 +small molecule DB01244 Bepridil 5.33 -4.8 6.55e-03 g/l 366.5396 15.71 115.12 43.5 10 3 0 9.16 1 3 1 5.2 24-50 hours +small molecule DB01245 Decamethonium -2.8 -7.7 7.04e-06 g/l 258.4863 0 106.95 35.94 11 0 0 2 0 1 true +small molecule DB01246 Alimemazine 4.82 -4.5 8.35e-03 g/l 298.446 6.48 93.37 34.83 4 2 0 9.42 1 3 1 true 4.71 9.05 +small molecule DB01247 Isocarboxazid 1.19 -3 2.24e-01 g/l 231.2505 67.16 74.78 24.51 4 3 2 12.02 3.12 0 2 1 true 1.49 10.4 +small molecule DB01248 Docetaxel 2.59 -4.8 1.27e-02 g/l 807.8792 224.45 203.9 82.06 13 10 5 10.96 -3 0 6 0 2.4 Dose-dependent. Doses of 70 mg per square meter of body surface area (mg/m 2 ) or higher produce a triphasic elimination profile. With lower doses, assay limitations precluded detection of the terminal elimination phase. The half-life of the alpha, beta, and gamma phase are 4 minutes, 36 minutes, and 11.1 hours, respectively. +small molecule DB01249 Iodixanol -2.9 -3.9 1.85e-01 g/l 1550.1819 339.09 277.16 111.45 22 15 13 11.43 -3.2 0 2 0 0.5 2.1 hours. In patients with significantly impaired renal function (mean creatinine clearance rate, 9.91 [± 3.58] mL per minute), the plasma half-life is increased to 23 hours. +small molecule DB01250 Olsalazine 2.77 -3.6 7.81e-02 g/l 302.239 139.78 78.85 28.61 4 8 4 2.93 -0.019 -2 2 1 true 2.3 Olsalazine has an elimination half-life of 0.9 hours, however, olsalazine-S has a half-life of 7 days. +small molecule DB01251 Gliquidone 3.59 -5.4 2.20e-03 g/l 527.632 121.88 139.48 57.26 6 6 2 4.32 -4.8 -1 4 1 4.5 The mean terminal half-life was approximately 8 hours (range 5.7-9.4 hours) +small molecule DB01252 Mitiglinide 3.17 -3.6 7.08e-02 g/l 315.4067 57.61 88.31 35.27 5 3 1 4.62 -0.15 -1 3 1 true 2.9 +small molecule DB01253 Ergonovine 1.53 -3 3.21e-01 g/l 325.4048 68.36 95.05 36.54 3 3 3 15 7.93 1 4 1 true 0.9 6.8 t1/2 α=10 minutes; t1/2 β=2 hours +small molecule DB01254 Dasatinib 2.77 -4.6 1.28e-02 g/l 488.006 106.51 133.08 51.58 7 8 3 8.49 7.22 1 4 1 true 1.8 The overall mean terminal half-life of dasatinib is 3-5 hours. +small molecule DB01255 Lisdexamfetamine 1.01 -3.5 8.77e-02 g/l 263.3785 81.14 78.31 31.28 8 3 3 15.89 10.21 2 1 1 true 1.06 "The plasma elimination half-life of lisdexamfetamine typically averaged less +than one hour." +small molecule DB01256 Retapamulin 4.63 -6.1 3.94e-04 g/l 517.763 66.84 145.45 59.49 6 4 1 14.43 9.69 1 5 1 5 +biotech DB01257 Eculizumab 148000.0000 272 ± 82 hrs (mean ± SD) +small molecule DB01259 Lapatinib 5.18 -4.4 2.23e-02 g/l 581.058 106.35 152.42 61.19 11 7 2 15.99 7.2 1 5 0 5.4 "Single-dose terminal half life: 14.2 hours +Effective multiple-dose half life: 24 hours" +small molecule DB01260 Desonide 2.31 -3.9 5.94e-02 g/l 416.5073 93.06 112.06 44.77 2 6 2 13.74 -2.9 0 5 1 true 1.4 +small molecule DB01261 Sitagliptin 1.95 -4.1 3.40e-02 g/l 407.3136 77.04 87.49 32.66 5 4 1 8.78 1 3 1 true 1.5 12.4 hours +small molecule DB01262 Decitabine -2 -1.6 5.50e+00 g/l 228.2053 120.74 50.68 21.15 2 7 3 13.89 -0.25 0 2 1 true The terminal phase elimination half-life is 0.51 ± 0.31 hours. +small molecule DB01263 Posaconazole 4.71 -4.8 1.20e-02 g/l 700.7774 111.79 200.71 74.25 12 9 1 14.83 3.93 0 7 0 5.5 Posaconazole is eliminated with a mean half-life (t½) of 35 hours (range 20 to 66 hours). +small molecule DB01264 Darunavir 1.76 -3.9 6.68e-02 g/l 547.664 140.42 142.34 57.24 11 7 3 13.59 2.39 0 4 0 1.8 The terminal elimination half-life of darunavir was approximately 15 hours when combined with ritonavir. +small molecule DB01265 Telbivudine -1.3 -0.56 6.68e+01 g/l 242.2286 99.1 55.41 23.25 2 5 3 9.96 -3 0 2 1 true -1.4 Approximately 15 hours. +small molecule DB01266 Kunecatechins +small molecule DB01267 Paliperidone 2.3 -3.2 2.97e-01 g/l 426.4839 82.17 116.04 45.95 4 5 1 13.74 8.76 1 5 1 true 1.8 The terminal elimination half-life of paliperidone is approximately 23 hours. +small molecule DB01268 Sunitinib 3.24 -4.1 3.08e-02 g/l 398.4738 77.23 116.27 44.32 7 3 3 11.46 9.04 1 3 1 true 5.2 8.95 Following administration of a single oral dose in healthy volunteers, the terminal half-lives of sunitinib and its primary active metabolite are approximately 40 to 60 hours and 80 to 110 hours, respectively. +biotech DB01269 Panitumumab 7.5 days (range: 4-11 days) +biotech DB01270 Ranibizumab 48349.6110 Approximately 9 days. +biotech DB01271 Idursulfase 76000.0000 44 ± 19 minutes +biotech DB01272 Alglucosidase alfa 105270.8020 2.3 ± 0.4 hours. +small molecule DB01273 Varenicline 1.39 -3.4 8.77e-02 g/l 211.2624 37.81 61.3 23.12 0 3 1 9.73 1 4 1 true 0.9 The elimination half-life of varenicline is approximately 24 hours +small molecule DB01274 Arformoterol 1.91 -3.9 4.16e-02 g/l 344.4049 90.82 97.87 36.56 8 5 4 8.61 9.81 1 2 1 true 2.2 In COPD patients given 15 mcg inhaled arformoterol twice a day for 14 days, the mean terminal half-life of arformoterol was 26 hours. +small molecule DB01275 Hydralazine 0.66 -1.8 2.61e+00 g/l 160.1759 63.83 50.23 16.06 1 4 2 17.69 6.4 0 2 1 true 1.00 3 to 7 hours +biotech DB01276 Exenatide 4186.6000 Mean terminal half-life is 2.4 hours. +biotech DB01277 Mecasermin 7649.0000 2 hours +biotech DB01278 Pramlintide 3949.3896 Approximately 48 minutes +biotech DB01279 Galsulfase 56012.6 9 (6 to 21) minutes during the first week of treatment, 26 (8 to 40) minutes by the 24th week. +small molecule DB01280 Nelarabine -0.81 -1.3 1.39e+01 g/l 297.2673 148.77 69.6 27.68 3 9 4 12.45 3.47 0 3 1 true -1 Nelarabine and ara-G are rapidly eliminated from plasma with a half-life of approximately 30 minutes and 3 hours. +biotech DB01281 Abatacept 92.3 kDa (with glycosylation) "16.7 (12-23) days in healthy subjects; +13.1 (8-25) days in RA subjects; +14.3 days when subcutaneously administered to adult RA patients. " +small molecule DB01282 Carbetocin 0.14 -4.6 2.65e-02 g/l 988.161 362.51 250.18 101 18 12 10 11.42 0 3 0 -2 40 minutes +small molecule DB01283 Lumiracoxib 4.56 -4.7 5.49e-03 g/l 293.721 49.33 75.91 28.53 4 3 2 4.11 -1.9 -1 2 1 true 3.9 Terminal half-life is approximately 4 hours. +biotech DB01284 Cosyntropin 2933.4370 About 15 minutes following intravenous administration. +biotech DB01285 Corticotropin 4541.0658 About 15 minutes following intravenous administration. +small molecule DB01288 Fenoterol 1.36 -3.3 1.62e-01 g/l 303.3529 92.95 85 31.75 6 5 5 8.85 9.63 1 2 1 true +small molecule DB01289 Glisoxepide 1.57 -3.6 1.03e-01 g/l 449.524 133.64 115.86 46.83 6 6 3 4.07 1.59 -1 3 1 true +small molecule DB01291 Pirbuterol 0.38 -1.6 6.22e+00 g/l 240.2988 85.61 64.74 26.31 5 5 4 8.79 9.59 1 1 1 true The plasma half-life measured after oral administration is about two hours. +small molecule DB01294 Bismuth Subsalicylate 0.37 -0.78 5.97e+01 g/l 362.0926 55.76 35.72 15.67 0 3 1 14.3 -3.1 0 2 1 true +small molecule DB01295 Bevantolol 2.83 -4.4 1.37e-02 g/l 345.4327 59.95 98.54 39.75 10 5 2 14.09 9.31 1 2 1 true 3.00 +small molecule DB01296 Glucosamine -2.7 0.49 5.51e+02 g/l 179.1711 116.17 37.58 16.87 1 6 5 11.73 8.23 1 1 1 true +small molecule DB01297 Practolol 0.53 -2.7 4.90e-01 g/l 266.3361 70.59 75.24 30.39 7 4 3 14.03 9.67 1 1 1 true 0.79 +small molecule DB01298 Sulfacytine 0.51 -2.8 4.68e-01 g/l 294.33 104.86 75.49 29.43 3 5 2 10.55 2.17 0 2 1 true +small molecule DB01299 Sulfadoxine 0.72 -3 2.96e-01 g/l 310.329 116.43 77.81 30.01 4 7 2 6.12 2.55 -1 2 1 true 0.70 +small molecule DB01301 Rolitetracycline -0.08 -2.5 1.81e+00 g/l 527.5662 170.87 139.45 54.05 4 10 6 0.31 8.24 -1 5 0 +small molecule DB01303 Oxtriphylline -0.99 -1.9 3.84e+00 g/l 283.3268 66.4 45.51 16.49 2 4 0 7.82 -0.78 0 2 1 true The serum half life varies greatly between patients and in age. The half life range for a healthy, nonsmoking adult is 3-12.8 hours, for children is 1.5–9.5 hours, and for for premature infants is 15–58 hours. +biotech DB01306 Insulin Aspart 5825.8 Daltons 81 minutes (following subcutaneous administration in healthy subjects). +biotech DB01307 Insulin Detemir 5916.9 Daltons "5 - 7 hours depending on dose. The half life also differs between age groups (type 1 diabetes patients): +Children (6-12 years) = 302 ± 100 minutes; +Adolescents (13-17 years) = 301 ± 107 minutes; +Adults (18-65 years) = 425 ± 78 minutes" +biotech DB01309 Insulin Glulisine 5823 Daltons Elimination half life= 42 minutes (following subcutaneous injection) +small molecule DB01319 Fosamprenavir 0.84 -2.9 6.85e-01 g/l 585.607 177.72 144.95 57.77 13 8 4 1.22 2.45 -2 3 0 The plasma elimination half-life of amprenavir (the active metabolite) is approximately 7.7 hours. +small molecule DB01320 Fosphenytoin 1.08 -3.4 1.45e-01 g/l 362.2739 116.17 87.05 33.23 5 5 3 1.46 -9.7 -2 3 1 true Fosphenytoin has a half-life of approximately 15 minutes. +small molecule DB01321 Josamycin 3.47 -4.2 5.35e-02 g/l 827.995 206.05 211.03 87.91 14 13 3 12.67 7.9 1 3 0 +small molecule DB01322 Kava 2.74 -3.6 6.32e-02 g/l 232.275 35.53 70.38 25.66 3 2 0 16.55 -4.8 0 2 1 true +small molecule DB01323 St. John's Wort +small molecule DB01324 Polythiazide 2.13 -3.2 2.64e-01 g/l 439.882 109.57 90.52 37.56 5 5 2 9.31 -3.1 0 2 1 true 1.90 +small molecule DB01325 Quinethazone 1.6 -2.1 2.51e+00 g/l 289.739 101.29 69.34 27.3 2 4 3 9.56 -0.97 0 2 1 true +small molecule DB01326 Cefamandole -0.05 -2.9 5.81e-01 g/l 462.503 150.54 126.65 42.45 7 8 3 3.32 -1.7 -1 4 1 true 0.50 The half-life after an intravenous dose is 32 minutes; after intramuscular administration, the half-life is 60 minutes. +small molecule DB01327 Cefazolin -0.4 -3 4.87e-01 g/l 454.507 156.09 119.86 41.44 7 9 2 3.03 0.26 -1 4 1 true -0.58 The serum half-life is approximately 1.8 hours following IV administration and approximately 2.0 hours following IM administration. +small molecule DB01328 Cefonicid -0.71 -2.8 8.95e-01 g/l 542.566 204.91 136.58 47.96 9 11 4 -1.4 -2.1 -2 4 0 4.5 hours +small molecule DB01329 Cefoperazone -0.11 -3.4 2.86e-01 g/l 645.667 220.26 169.06 62.62 9 11 4 3.38 -1.7 -1 5 0 -0.74 The mean serum half-life is approximately 2.0 hours, independent of the route of administration. +small molecule DB01330 Cefotetan -0.65 -3 5.21e-01 g/l 575.619 219.93 153.55 51.81 9 11 4 3.23 -1.3 -2 4 0 In volunteers with reduced renal function, the plasma half-life of cefotetan is prolonged +small molecule DB01331 Cefoxitin 0.22 -3.3 1.95e-01 g/l 427.452 148.26 98.76 39.46 8 6 3 3.59 -3.8 -1 3 1 true -0.02 The half-life after an intravenous dose is 41 to 59 minutes. +small molecule DB01332 Ceftizoxime 0.4 -3.2 2.29e-01 g/l 383.403 147.21 89.9 35.38 5 8 3 3.13 4.16 -1 3 1 true +small molecule DB01333 Cefradine 0.7 -2.6 7.78e-01 g/l 349.405 112.73 92 33.19 4 5 3 3.46 7.6 0 3 1 true +small molecule DB01336 Metocurine 2.36 -8.1 6.42e-06 g/l 652.8189 55.38 211.94 73.46 4 4 0 12.99 -4.3 2 7 1 +small molecule DB01337 Pancuronium 1.04 -8.3 3.08e-06 g/l 572.8619 52.6 185.22 69.44 6 2 0 -6.7 2 6 1 1.5 to 2.7 hours. +small molecule DB01338 Pipecuronium -1.4 -6.8 9.50e-05 g/l 602.8912 59.08 193.04 72.22 6 4 0 5.31 2 6 1 Distribution Normal renal function: 6.22 (range, 1.34 to 10.66) minutes. Renal function impairment: 4.33 (range, 1.69 to 6.17) minutes. Elimination Normal renal function: 1.7 (range, 0.9 to 2.7) hours. The elimination half-life is not altered by hypothermia and bypass. Renal function impairment: 4 (range, 2 to 8.2) hours. [PharmGKB] +small molecule DB01339 Vecuronium 2.07 -7.5 1.86e-05 g/l 557.8274 55.84 169.31 66.85 6 3 0 9.65 2 6 1 51–80 minutes +small molecule DB01340 Cilazapril -0.2 -2.6 1.06e+00 g/l 417.4986 99.18 110.56 44.73 9 6 2 3.41 5.35 -1 3 1 true 0.8 Half-lives for the periods 1 to 4 hours and 1 to 7 days after the intravenous administration of 2.5 mg cilazaprilat are 0.90 and 46.2 hours respectively. +small molecule DB01341 Dihydroquinidine barbiturate +small molecule DB01342 Forasartan 4.51 -4.8 6.67e-03 g/l 416.522 98.06 145.44 46.79 10 6 1 7.35 3.99 0 4 1 +small molecule DB01344 Polystyrene sulfonate none +small molecule DB01345 Potassium +small molecule DB01346 Quinidine barbiturate 2.51 556.652 45.59 94.69 35.97 6 4 1 13.89 9.05 1 6 1 +small molecule DB01347 Saprisartan 5.89 -4.6 1.51e-02 g/l 611.431 120.22 137.15 54.2 8 4 2 2.27 5.18 -1 5 1 +small molecule DB01348 Spirapril 1.79 -4.2 2.93e-02 g/l 466.614 95.94 121.94 48.74 10 5 2 3.62 5.2 -1 3 1 true 30 to 35 hours +small molecule DB01349 Tasosartan 3.07 -4.1 3.25e-02 g/l 411.4591 100.55 130.61 44.34 4 6 1 7.4 2.79 0 5 1 true +small molecule DB01351 Amobarbital 1.87 -2.4 8.97e-01 g/l 226.2722 75.27 58 23.45 4 3 2 8.48 0 1 1 true 2.07 7.84 +small molecule DB01352 Aprobarbital 1.24 -1.6 5.17e+00 g/l 210.2298 75.27 53.45 20.5 3 3 2 8.48 0 1 1 true 1.15 7.99 (at 25 °C) +small molecule DB01353 Butethal 1.65 -2.2 1.27e+00 g/l 212.2456 75.27 53.45 21.62 4 3 2 8.48 0 1 1 true 1.73 7.86 37 hours +small molecule DB01354 Heptabarbital 2.41 -2.9 3.24e-01 g/l 250.2936 75.27 66.25 25.86 2 3 2 8.14 0 2 1 true 2.03 +small molecule DB01355 Hexobarbital 1.8 -2.2 1.51e+00 g/l 236.267 66.48 61.95 24.14 1 3 1 8.41 0 2 1 true 1.98 8.2 +small molecule DB01356 Lithium 0 6.941 0 0 1.78 0 0 0 1 0 1 true +small molecule DB01357 Mestranol 3.89 -4.9 3.77e-03 g/l 310.4299 29.46 91.86 36.7 1 2 1 17.59 -1.7 0 4 1 true +small molecule DB01359 Penbutolol 3.84 -4.1 2.12e-02 g/l 291.4284 41.49 86.6 34.58 7 3 2 14.09 9.76 1 2 1 true 4.15 "Plasma= approximately 5h +Conjugated= approximately 20h in healthy persons, 25h in healthy elderly persons, and 100h in patients on renal dialysis. " +small molecule DB01361 Troleandomycin 3.76 -4.6 1.92e-02 g/l 813.9684 184.19 201.15 86.08 12 12 0 16.75 7.87 1 4 0 +small molecule DB01362 Iohexol -2.8 -3 7.96e-01 g/l 821.1379 199.89 148.84 60.37 12 9 8 11.73 -3 0 1 0 -3.05 Intrathecal half-life is 3.4 hours (mean). Intravascular is approximately 2 hours (with normal renal function). +small molecule DB01363 Ephedra +small molecule DB01364 Ephedrine 1 -1.3 8.26e+00 g/l 165.2322 32.26 49.69 18.8 3 2 2 13.89 9.52 1 1 1 true 1.13 10.3 (at 0 °C) 3-6 hours +small molecule DB01365 Mephentermine 2.54 -2.5 4.57e-01 g/l 163.2594 12.03 53.12 19.79 3 1 1 10.3 1 1 1 true 17 to 18 hours. +small molecule DB01366 Procaterol 1.28 -3 3.29e-01 g/l 290.3575 81.59 84.58 31.69 5 4 4 8.52 9.88 1 2 1 true +small molecule DB01367 Rasagiline 2.26 -3.8 2.49e-02 g/l 171.2383 12.03 54.47 20.25 2 1 1 8.69 1 2 1 true Rasagiline has a mean steady-state half life of 3 hours but there is no correlation of pharmacokinetics with its pharmacological effect because of its irreversible inhibition of MAO-B. +small molecule DB01369 Quinupristin 2.99 -4.4 4.45e-02 g/l 1022.218 231.2 272.84 107.02 10 12 4 7.45 8.28 1 8 0 3.1 hours +small molecule DB01370 Aluminium 1.45 26.9815386 0 0 1.78 0 0 0 0 0 1 true +small molecule DB01373 Calcium -1.3 1.08 0.00e+00 g/l 40.078 0 0 1.78 0 0 0 0 0 1 true +small molecule DB01375 Dihydroxyaluminium 0.49 137.0708 52.32 15.08 8.34 2 2 1 7.19 1 0 1 true -1.85 +small molecule DB01377 Magnesium oxide -1.1 40.304 17.07 1.44 2.88 0 1 0 13.09 1 0 1 true +small molecule DB01378 Magnesium -0.57 24.305 0 0 1.78 0 0 0 2 0 1 true +small molecule DB01380 Cortisone acetate 2.35 -4.2 2.78e-02 g/l 402.4807 97.74 105.63 43.25 4 5 1 12.6 -3.8 0 4 1 true 2.10 +small molecule DB01381 Ginkgo biloba +small molecule DB01382 Glycodiazine 1.27 -3.4 1.24e-01 g/l 309.341 90.41 77.01 31.29 6 6 1 6.92 -1.4 -1 2 1 true 4 hours. +small molecule DB01384 Paramethasone 1.51 -3.4 1.45e-01 g/l 392.4611 94.83 102.79 40.84 2 5 3 12.45 -2.9 0 4 1 true +small molecule DB01388 Mibefradil 5.34 -5.7 1.04e-03 g/l 495.6287 67.45 139.73 12 4 1 12.54 9.82 1 4 0 17 to 25 hours at steady state. +small molecule DB01390 Sodium bicarbonate -0.06 0.96 7.64e+02 g/l 84.0066 60.36 20.34 3.86 0 3 1 6.05 -1 0 1 true 6.3 +small molecule DB01392 Yohimbine 2.36 -3 3.48e-01 g/l 354.4427 65.56 99.63 40.22 2 3 2 14.68 7.65 1 5 1 true 2.73 Elimination half-life is approximately 36 minutes. +small molecule DB01393 Bezafibrate 3.97 -5.4 1.55e-03 g/l 361.819 75.63 95.96 37.53 7 4 2 3.83 -0.84 -1 2 1 true 1-2 hours +small molecule DB01394 Colchicine 1.59 -4.2 2.76e-02 g/l 399.437 83.09 111.38 42.41 5 6 1 15.06 -0.038 0 3 1 true 1.30 1.85 Elimination half-life is approximately 1 hour in healthy subjects, although a study with an extended sampling time reported mean terminal elimination half-life values of approximately 9 to 10.5 hours. Other studies have reported half-life values of approximately 2 hours in patients with alcoholic cirrhosis and approximately 2.5 hours in patients with familial Mediterranean fever. +small molecule DB01395 Drospirenone 2.36 -5.2 2.25e-03 g/l 366.4932 43.37 101.68 41.81 0 2 0 -5 0 7 1 true 30 hours +small molecule DB01396 Digitoxin 2.33 -4.4 2.89e-02 g/l 764.9391 182.83 191.72 83.58 7 12 5 7.18 0.24 0 8 0 1.85 +small molecule DB01397 Magnesium salicylate 2.86 -3.6 6.86e-02 g/l 298.531 60.36 46.13 12.38 2 3 1 2.79 -6.3 -1 2 1 true +small molecule DB01398 Salicylate-sodium 1.36 -0.52 4.81e+01 g/l 160.1026 60.36 46.13 12.38 1 3 1 2.79 -6.3 -1 1 1 true +small molecule DB01399 Salsalate 3.44 -3 2.46e-01 g/l 258.2262 83.83 67.1 24.92 4 4 2 3.4 -4.3 -1 2 1 true The parent compound has an elimination half-life of about 1 hour. Salicylic acid (the active metabolite) biotransformation is saturated at anti-inflammatory doses of salsalate. Such capacity limited biotransformation results in an increase in the half-life of salicylic acid from 3.5 to 16 or more hours. +small molecule DB01400 Neostigmine -1.6 -3.6 6.77e-02 g/l 223.2915 29.54 75.28 25.08 3 1 0 1 1 1 true The half-life ranged from 42 to 60 minutes with a mean half-life of 52 minutes. +small molecule DB01401 Trisalicylate-choline 1.98 539.814 60.36 46.13 12.38 5 3 1 2.79 -6.3 -1 3 1 +small molecule DB01403 Methotrimeprazine 4.84 -4.8 5.25e-03 g/l 328.472 15.71 99.83 36.77 5 3 0 9.42 1 3 1 true 4.68 9.19 Approximately 20 hours. +small molecule DB01404 Ginseng +small molecule DB01405 Temafloxacin 0.94 -4.5 1.44e-02 g/l 417.3811 72.88 104.53 39.7 3 6 2 5.6 8.76 0 4 1 true -0.20 Approximately 8 hours in patients with normal renal function. +small molecule DB01406 Danazol 3.62 -4.3 1.76e-02 g/l 337.4553 46.26 98.54 38.56 0 2 1 17.59 0.25 0 5 1 true 0.51 Approximately 24 hours. +small molecule DB01407 Clenbuterol 2.94 -3.4 1.12e-01 g/l 277.19 58.28 73.38 28.81 4 3 3 14.06 9.63 1 1 1 true 36-39 hours +small molecule DB01408 Bambuterol 1.69 -2.9 4.69e-01 g/l 367.44 91.34 98.28 40.74 8 4 2 13.91 9.52 1 1 1 true 13 hours for bambuterol and 21 hours for the primary active metabolite terbutaline. +small molecule DB01409 Tiotropium -0.55 -4.4 1.56e-02 g/l 392.512 59.06 109.18 39.69 5 3 1 10.35 -4.3 1 5 1 true 5-6 days +small molecule DB01410 Ciclesonide 4.08 -5.5 1.57e-03 g/l 540.6876 99.13 146.28 60.21 6 6 1 14.78 -2.9 0 6 0 +small molecule DB01411 Pranlukast 4.84 -5.2 3.00e-03 g/l 481.5026 119.09 139.15 49.7 9 7 2 5.96 -2.2 -1 5 1 true +small molecule DB01412 Theobromine -0.46 -1.3 9.74e+00 g/l 180.164 67.23 44.93 16.85 0 3 1 9.28 -0.91 0 2 1 true -0.78 9.9 +small molecule DB01413 Cefepime -0.37 -4.5 1.73e-02 g/l 480.561 150.04 141.98 47.53 7 8 2 3.25 4.06 0 4 1 true 2.0 (± 0.3) hours in normal patients. The average half-life in patients requiring hemodialysis was 13.5 (± 2.7) hours and in patients requiring continuous peritoneal dialysis was 19.0 (± 2.0) hours. +small molecule DB01414 Cefacetrile -0.52 -2.1 2.43e+00 g/l 339.324 136.8 77.51 31.32 6 6 2 3.31 -6.2 -2 2 1 true -0.45 1.2 hours +small molecule DB01415 Ceftibuten 0.31 -3.8 7.05e-02 g/l 410.425 162.92 97.02 38.5 6 8 4 2.99 4.69 -2 3 1 true +small molecule DB01416 Cefpodoxime 0.05 -3.4 1.85e-01 g/l 427.455 156.44 100.71 39.9 7 9 3 3.22 4.16 -1 3 1 true 2.09 to 2.84 hours +small molecule DB01418 Acenocoumarol 2.53 -4.5 1.06e-02 g/l 353.3255 109.42 94.18 34.35 5 5 1 5.79 -6.8 -1 3 1 true 1.98 8 to 11 hours. +small molecule DB01419 Antrafenine 6.3 -5.3 2.84e-03 g/l 588.5435 57.7 147.01 55.48 10 5 1 16.69 7.04 0 5 0 +small molecule DB01420 Testosterone Propionate 3.65 -4.8 5.02e-03 g/l 344.4877 43.37 98.21 40.43 3 2 0 19.09 -4.8 0 4 1 true +small molecule DB01421 Paromomycin -2.9 -0.89 7.97e+01 g/l 615.6285 347.32 134.24 60.4 9 19 13 12.23 9.94 5 4 0 +small molecule DB01422 Nitroxoline 1.9 -1.8 2.73e+00 g/l 190.1555 78.94 49.28 17.16 1 4 1 6.88 2.08 -1 2 1 true 1.99 +small molecule DB01423 Stepronin 1.29 -3.1 2.11e-01 g/l 273.329 83.47 64.8 25.98 6 4 2 3.56 -4.6 -1 1 1 true +small molecule DB01424 Aminophenazone 0.94 -1 2.25e+01 g/l 231.2936 26.79 70.11 25.87 2 3 0 3.47 0 2 1 true 1.00 5 +small molecule DB01425 Alizapride 1.81 -2.8 4.95e-01 g/l 315.3702 83.14 89.21 33.92 6 5 2 8.86 7.77 1 3 1 true 1.79 3 hours +small molecule DB01426 Ajmaline 1.72 -1.9 4.09e+00 g/l 326.4326 46.94 92.57 36.75 1 4 2 13.28 7.2 1 6 1 true 1.81 +small molecule DB01427 Amrinone 0.27 -1.5 5.60e+00 g/l 187.198 68.01 53.89 18.94 1 3 2 11.01 4.87 0 2 1 true 5 to 8 hours +small molecule DB01428 Oxybenzone 3.35 -3.2 1.28e-01 g/l 228.2433 46.53 65.08 23.96 3 3 1 8.07 -4.8 0 2 1 true 3.79 +small molecule DB01429 Aprindine 5.58 -4.6 7.82e-03 g/l 322.487 6.48 105.22 40.02 8 2 0 9.94 1 3 1 true 4.86 +small molecule DB01430 Almitrine 4.9 -4.5 1.44e-02 g/l 477.5522 69.21 140.88 51.12 10 7 2 14.27 7.49 1 4 1 +small molecule DB01431 Allylestrenol 5.14 -5.7 5.58e-04 g/l 300.4782 20.23 93.14 37.17 2 1 1 -0.17 0 4 1 true +small molecule DB01432 Cholestyramine 6 minutes +small molecule DB01433 Methadyl Acetate 4.78 -5.3 1.79e-03 g/l 353.4977 29.54 117.86 40.82 9 2 0 9.87 1 2 1 true 4.27 +small molecule DB01434 19-norandrostenedione 2.53 -3.8 4.54e-02 g/l 272.382 34.14 79.13 31.54 0 2 0 19.19 -4.7 0 4 1 true +small molecule DB01435 Antipyrine 1.18 -0.6 4.74e+01 g/l 188.2258 23.55 56.42 20.4 1 2 0 0.37 0 2 1 true 0.38 1.4 +small molecule DB01436 Alfacalcidol 6.68 -5.4 1.63e-03 g/l 400.6371 40.46 124.7 50.55 6 2 2 14.39 -2.8 0 3 1 +small molecule DB01437 Glutethimide 1.89 -2.8 3.27e-01 g/l 217.2637 46.17 60.65 23.15 2 2 1 11.69 -6.7 0 2 1 true 1.90 9.2 10-12 hours +small molecule DB01438 Phenazopyridine 2.31 -3 2.02e-01 g/l 213.2385 89.65 68.25 22.66 2 5 2 18.85 6.86 0 2 1 true 7.35 hours +small molecule DB01439 3-Methylthiofentanyl 4.32 -4.3 1.80e-02 g/l 356.525 23.55 104.9 39.97 6 2 0 9.07 1 3 1 true +small molecule DB01440 Gamma Hydroxybutyric Acid -0.6 0.77 7.11e+02 g/l 103.0966 60.36 34.64 9.73 3 3 1 4.44 -2.4 -1 0 1 true 30 to 60 minutes +small molecule DB01441 5-Methoxy-N,N-diisopropyltryptamine 4.35 -3.6 6.73e-02 g/l 274.4011 28.26 85.24 33.06 6 2 1 17.44 10.68 1 2 1 true +small molecule DB01442 MMDA 1.07 -1.9 2.71e+00 g/l 209.2417 53.71 55.94 22.38 3 4 1 9.99 1 2 1 true +small molecule DB01443 19-Nor-5-androstenedione +small molecule DB01444 Dimethylthiambutene 4.06 -3.5 8.39e-02 g/l 263.421 3.24 86.67 29.46 4 1 0 8.67 1 2 1 true +small molecule DB01445 Bufotenine 2.04 -1.8 3.20e+00 g/l 204.2682 39.26 62.42 23.29 3 2 2 9.23 9.91 1 2 1 true +small molecule DB01446 Alpha-methyltryptamine 2 -2.2 1.15e+00 g/l 174.2423 41.81 54.79 20.19 2 1 2 17.14 9.96 1 2 1 true +small molecule DB01447 4-Methylaminorex 1.47 -2.6 4.68e-01 g/l 176.2151 47.61 50.17 18.92 1 3 1 7.24 1 2 1 true +small molecule DB01448 19-Nor-4-androstenedione +small molecule DB01450 Dihydroetorphine 2.98 -3.6 1.14e-01 g/l 413.5497 62.16 115.55 46.49 4 5 2 7.5 11.87 1 6 1 true +small molecule DB01451 1-Androstenedione +small molecule DB01452 Heroin 2.3 -3.1 2.66e-01 g/l 369.411 65.07 98.43 37.9 4 4 0 9.1 1 5 1 true 1.58 7.95 (at 25 °C) <10 minutes +small molecule DB01453 Beta-hydroxyfentanyl 2.96 -3.5 1.14e-01 g/l 352.4699 43.78 104.69 39.71 6 3 1 14.11 8.28 1 3 1 true +small molecule DB01454 3,4-Methylenedioxymethamphetamine 1.65 -1.8 3.22e+00 g/l 193.2423 30.49 54.25 21.49 3 3 1 10.14 1 2 1 true 6–10 (though duration of effects is typically actually 3–5 hours) +small molecule DB01455 19-Nor-5-androstenediol +small molecule DB01456 5-androstenedione +small molecule DB01458 2,5-Dimethoxy-4-(n)-propylthiophenethylamine +small molecule DB01459 Bezitramide 4.35 -4.9 6.70e-03 g/l 492.6114 67.65 155.25 55.58 7 4 0 8.32 1 5 1 true 4.80 11-24h. [1] +small molecule DB01460 Diethyltryptamine 3.64 -2.8 3.53e-01 g/l 216.322 19.03 69.94 26.41 5 1 1 17.16 10.08 1 2 1 true +small molecule DB01461 Dimenoxadol 3.43 -4 3.04e-02 g/l 327.4174 38.77 95.77 36.51 9 3 0 8.42 1 2 1 true +small molecule DB01462 Etonitazene 4.99 -4.5 1.21e-02 g/l 396.4827 76.11 115.08 44.62 10 5 0 9.63 1 3 1 true +small molecule DB01463 Fencamfamine 3.46 -4.9 2.95e-03 g/l 215.3339 12.03 67.64 26.13 3 1 1 10.56 1 3 1 true 3.20 +small molecule DB01464 Furethidine 2.86 -3.9 4.85e-02 g/l 361.4751 48 101.78 41.23 9 4 0 7.98 1 3 1 true 7.48 +small molecule DB01465 2,5-Dimethoxyamphetamine 1.52 -2.2 1.25e+00 g/l 195.2582 44.48 56.63 22 4 3 1 9.91 1 1 1 true 1.72 +small molecule DB01466 Ethylmorphine 1.72 -2.6 8.35e-01 g/l 313.3908 41.93 89.35 34.17 2 4 1 13.78 9.19 1 5 1 true +small molecule DB01467 2,5-Dimethoxy-4-ethylamphetamine 2.71 -2.7 4.13e-01 g/l 223.3113 44.48 66.27 26.07 5 3 1 9.93 1 1 1 true 2.81 +small molecule DB01468 Ethylmethylthiambutene 4.61 -3.6 6.76e-02 g/l 277.448 3.24 91.42 30.92 5 1 0 8.94 1 2 1 true +small molecule DB01469 Acetorphine 3.59 -4.4 1.97e-02 g/l 453.5705 68.23 125.67 50.19 6 5 1 14.68 8.97 1 6 1 true +small molecule DB01470 Alpha-methylthiofentanyl 4.48 -4.3 1.86e-02 g/l 356.525 23.55 104.9 41.26 6 2 0 8.98 1 3 1 true +small molecule DB01471 Bolasterone 3.55 -4.5 1.12e-02 g/l 316.4776 37.3 93.62 37.54 0 2 1 19.56 -0.53 0 4 1 true +small molecule DB01472 4-Methoxyamphetamine 1.74 -2.2 9.28e-01 g/l 165.2322 35.25 50.17 19.29 3 2 1 10.04 1 1 1 true +small molecule DB01473 Betaprodine 3.24 -2.7 4.75e-01 g/l 261.3593 29.54 76.41 29.82 4 2 0 8.9 1 2 1 true +small molecule DB01474 17Alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene +small molecule DB01475 Dioxaphetyl butyrate 3.76 -4.4 1.54e-02 g/l 353.4547 38.77 103.26 39.33 8 3 0 6.88 0 3 1 true +small molecule DB01476 Haloxazolam 2.98 -4.1 3.08e-02 g/l 377.208 41.57 89.28 32.98 1 3 1 12.68 2.22 0 4 1 true +small molecule DB01477 Codeine methylbromide -1.9 -5.6 9.59e-04 g/l 394.303 38.69 100.52 34.03 1 3 1 13.78 -3.3 1 5 1 true +small molecule DB01478 desmethylprodine 2.91 -2.3 1.22e+00 g/l 247.3327 29.54 71.99 28.04 4 2 0 8.58 1 2 1 true +small molecule DB01479 17Alpha-methyl-3alpha,17beta-dihydroxy-5alpha-androstane +small molecule DB01480 Cyprenorphine 3.33 -3.9 5.82e-02 g/l 423.5445 62.16 119.33 46.93 4 5 2 7.49 12.4 1 7 1 true +small molecule DB01481 Delta1-dihydrotestosterone 3.38 -4.3 1.28e-02 g/l 288.4244 37.3 84.7 34.06 0 2 1 19.38 -0.88 0 4 1 true +small molecule DB01482 Fenethylline 1.52 377.868 70.47 96.34 36.03 6 4 1 10.06 1 3 1 true +small molecule DB01483 Barbital 0.73 -1.8 3.23e+00 g/l 184.1925 75.27 44.25 17.59 2 3 2 8.48 0 1 1 true 0.65 8.14 (at 15 °C) +small molecule DB01484 4-Bromo-2,5-dimethoxyamphetamine 2.53 -3.5 9.48e-02 g/l 274.154 44.48 64.25 25.28 4 3 1 9.9 1 1 1 true 2.58 +small molecule DB01485 4-Hydroxytestosterone " + +" +small molecule DB01486 Cathine 0.57 -0.87 2.06e+01 g/l 151.2056 46.25 44.91 16.87 2 2 2 13.9 9.37 1 1 1 true 0.83 5.2 +/- 3.4 hours +small molecule DB01487 Embutramide 2.98 -3.9 4.17e-02 g/l 293.4012 58.56 84.42 33.93 9 3 2 15.63 -0.062 0 1 1 true +small molecule DB01488 Dimethyltryptamine 2.41 -2 1.69e+00 g/l 188.2688 19.03 60.44 22.32 3 1 1 17.16 9.55 1 2 1 true 8.68 +small molecule DB01489 Camazepam 2.48 -4.3 1.82e-02 g/l 371.818 62.21 98.63 38.05 3 3 0 -1.7 0 3 1 true +small molecule DB01490 Aminorex 1.16 -2.3 7.92e-01 g/l 162.1885 47.61 45.75 16.97 1 3 1 19.48 7.49 1 2 1 true +small molecule DB01491 Dipipanone 5.28 -5.7 7.57e-04 g/l 349.509 20.31 109.41 41.57 7 2 0 18.77 9.3 1 3 1 +small molecule DB01493 Ethylestrenol 5.2 -5.5 8.60e-04 g/l 288.4675 20.23 88.5 35.94 1 1 1 -0.27 0 4 1 true +small molecule DB01494 Chloral betaine -4.5 282.549 40.13 52.82 12.11 3 2 0 2.26 0 0 1 true +small molecule DB01495 Dichloralphenazone 1.22 519.032 23.55 56.42 20.41 3 2 0 0.37 0 2 1 +small molecule DB01496 Barbituric acid derivative 3.19 -4.2 2.06e-02 g/l 368.33 71.34 86.77 31.65 4 2 2 3.41 -2.8 -1 3 1 true +small molecule DB01497 Etorphine 3.29 -3.6 1.12e-01 g/l 411.5338 62.16 116.51 45.55 4 5 2 7.48 11.72 1 6 1 true 2.79 +small molecule DB01498 Alphamethadol 4.21 -4.4 1.28e-02 g/l 311.4611 23.47 108.71 36.88 7 2 1 14.52 9.57 1 2 1 true +small molecule DB01499 Alphameprodine 3.46 -3.1 2.11e-01 g/l 275.3859 29.54 81.01 31.7 5 2 0 9.1 1 2 1 true +small molecule DB01500 4-Hydroxy-19-nortestosterone 1.95 -3.5 8.83e-02 g/l 290.3972 57.53 81.92 33.26 0 3 2 9.3 -0.88 0 4 1 true +small molecule DB01501 Difenoxin 4.39 -5.3 2.08e-03 g/l 424.5341 64.33 137.24 47.56 7 4 1 3.38 9.41 0 4 1 true The elimination half life was calculated to be 7.24 hours. The appearance half life was calculated to be 0.82h. [3] +small molecule DB01502 Diampromide 3.95 -4.1 2.76e-02 g/l 324.4598 23.55 100.47 38.34 8 2 0 8.74 1 2 1 true +small molecule DB01503 1-Androstenediol +small molecule DB01505 Etoxeridine 2 -2.4 1.37e+00 g/l 321.4113 59 89.82 36.24 9 4 1 15.12 8.02 1 2 1 true +small molecule DB01506 1-Phenylcyclohexylamine 2.87 -3.5 5.73e-02 g/l 175.2701 26.02 55.44 20.69 1 1 1 10.05 1 2 1 true +small molecule DB01509 3,4-Methylenedioxyamphetamine 1.15 -1.8 2.83e+00 g/l 179.2157 44.48 49.47 19.51 2 3 1 10.01 1 2 1 true 1.64 9.67 (at 25 °C) +small molecule DB01510 Dehydrochloromethyltestosterone +small molecule DB01511 Delorazepam 3.46 -4.7 6.42e-03 g/l 305.159 41.46 81.5 29.44 1 2 1 12.29 2.05 0 3 1 true 3.15 Very long elimination half life of 80-115 hours, varying with age. Elimination is slower as age increases. [1] Liver disease also impacts elimination half life, with impairment resulting in half lives up to 395 hours. [2] +small molecule DB01512 Hydromorphinol 0.53 -1.2 2.06e+01 g/l 303.3529 73.16 80.46 31.43 0 5 3 7.44 11.56 1 5 1 true +small molecule DB01513 17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane +small molecule DB01514 Furazabol 4.3 -4.1 2.77e-02 g/l 330.4644 59.15 93.06 37.94 0 3 1 -0.51 0 5 1 true +small molecule DB01515 Benzoylecgonine 1.71 -1.9 3.82e+00 g/l 289.3264 66.84 76.39 29.93 4 4 1 3.15 9.54 0 3 1 true +small molecule DB01516 3,4,5-Trimethoxyamphetamine 1.54 -2.7 4.79e-01 g/l 225.2842 53.71 63.09 24.93 5 4 1 10 1 1 1 true 1.21 +small molecule DB01518 Benzethidine 3.98 -4.7 6.73e-03 g/l 367.4813 38.77 108.14 41.89 9 3 0 8.11 1 3 1 true +small molecule DB01520 Tenocyclidine 5.04 -3.9 3.13e-02 g/l 249.415 3.24 74.54 29.28 2 1 0 10.44 1 3 1 true +small molecule DB01521 Clostebol 3.57 -4.3 1.53e-02 g/l 322.869 37.3 89.22 36.16 0 2 1 19.31 -0.88 0 4 1 true +small molecule DB01522 Betacetylmethadol 4.78 -5.3 1.79e-03 g/l 353.4977 29.54 117.86 40.93 9 2 0 9.87 1 2 1 true +small molecule DB01523 Clonitazene 4.95 -4.5 1.11e-02 g/l 386.875 66.88 108.67 41.85 8 4 0 9.63 1 3 1 true +small molecule DB01524 5-Androstenediol 3.42 -3.7 5.50e-02 g/l 290.4403 40.46 85.48 34.73 0 2 2 18.2 -0.77 0 4 1 true +small molecule DB01525 Ecgonine -0.69 0.75 1.05e+03 g/l 185.2203 60.77 46.57 18.7 1 4 2 3.48 9.69 0 2 1 true +small molecule DB01526 4-Androstenediol 3.1 -3.8 4.81e-02 g/l 290.4403 40.46 85.33 34.52 0 2 2 17.5 -0.82 0 4 1 true +small molecule DB01527 Clortermine 2.67 -3.2 1.04e-01 g/l 183.678 26.02 53.15 19.86 2 1 1 10.16 1 1 1 true +small molecule DB01528 4-Methyl-2,5-dimethoxyamphetamine 2.02 -2.3 9.69e-01 g/l 209.2848 44.48 61.67 24.09 4 3 1 9.94 1 1 1 true 2.24 +small molecule DB01529 Dextromoramide 4.18 -4.3 1.75e-02 g/l 392.5338 32.78 117.37 44.84 6 3 0 7.77 1 4 1 true 3.61 +small molecule DB01530 3Alpha,17beta-dihydroxy-5alpha-androstane 3.56 -4.2 1.93e-02 g/l 292.4562 40.46 84.63 35.41 0 2 2 18.3 -0.76 0 4 1 true +small molecule DB01531 Desomorphine 2.5 -2.5 8.60e-01 g/l 271.3541 32.7 77.8 29.89 0 3 1 10.35 9.38 1 5 1 true +small molecule DB01532 Acetyl-alpha-methylfentanyl 4.09 -4.2 2.20e-02 g/l 336.4705 23.55 103.27 39.94 5 2 0 9.01 1 3 1 true +small molecule DB01533 Diethylthiambutene 5.15 -3.7 5.39e-02 g/l 291.475 3.24 96.17 33.69 6 1 0 9.22 1 2 1 true +small molecule DB01534 Chlorhexadol 2.34 -2.3 1.24e+00 g/l 265.562 49.69 58.63 24.4 5 3 2 9.67 -2.7 0 0 1 true +small molecule DB01535 Carfentanil 3.7 -4.2 2.59e-02 g/l 394.5066 49.85 114.38 44.6 8 3 0 8.05 1 3 1 true +small molecule DB01536 4-Androstenedione 2.93 -4 2.70e-02 g/l 286.4085 34.14 83.61 33.2 0 2 0 19.03 -4.8 0 4 1 true 2.75 +small molecule DB01537 4-Bromo-2,5-dimethoxyphenethylamine 1.99 -3.1 1.99e-01 g/l 260.128 44.48 59.84 23.54 4 3 1 9.68 1 1 1 true +small molecule DB01538 Acetyldihydrocodeine 2.37 -3.4 1.34e-01 g/l 343.4168 48 92.79 36.79 3 4 0 9.3 1 5 1 true +small molecule DB01539 1-Piperidinocyclohexanecarbonitrile 2.73 -2.6 5.22e-01 g/l 192.3006 27.03 58.25 22.81 1 2 0 6.98 0 2 1 true +small molecule DB01540 17Alpha-methyl-4-hydroxynandrolone +small molecule DB01541 Boldenone 3.08 -4 2.59e-02 g/l 286.4085 37.3 85.52 33.26 0 2 1 18.86 -0.88 0 4 1 true 14 days +small molecule DB01542 Allylprodine 3.82 -3.8 4.62e-02 g/l 287.3966 29.54 85.66 32.99 6 2 0 9.19 1 2 1 true 2.97 +small molecule DB01543 13Beta-ethyl-17beta-hydroxygon-4-en-3-one +small molecule DB01544 Flunitrazepam 2.2 -4.6 8.58e-03 g/l 313.2832 78.49 82.55 29.6 2 4 0 1.7 0 3 1 true 2.06 18-26 hours +small molecule DB01545 Ethyl loflazepate 3.36 -4.8 5.25e-03 g/l 360.767 67.76 92.41 35.03 4 3 1 9.51 -1.4 0 3 1 true +small molecule DB01546 Alpha-ethyltryptamine 2.55 -2.6 4.81e-01 g/l 188.2688 41.81 59.32 22.14 3 1 2 17.13 9.99 1 2 1 true +small molecule DB01547 Drotebanol 1.61 -2.2 2.15e+00 g/l 333.422 62.16 91.99 36.19 2 5 2 13.64 8.9 1 4 1 true +small molecule DB01548 Diprenorphine 3.52 -3.6 1.04e-01 g/l 425.5604 62.16 118.37 47.44 4 5 2 7.5 12.54 1 7 1 true +small molecule DB01549 Rolicyclidine 4.54 -4 2.39e-02 g/l 229.3605 3.24 73.05 27.69 2 1 0 10.78 1 3 1 true +small molecule DB01550 Fenproporex 2.14 -3 1.84e-01 g/l 188.2688 35.82 58.24 22.04 5 2 1 7.88 1 1 1 true +small molecule DB01551 Dihydrocodeine 1.58 -2.1 2.38e+00 g/l 301.3801 41.93 83.64 32.82 1 4 1 14.15 9.33 1 5 1 true 4h +small molecule DB01552 Betameprodine 3.46 -3.1 2.11e-01 g/l 275.3859 29.54 81.01 31.8 5 2 0 9.1 1 2 1 true 3.61 +small molecule DB01553 Cloxazolam 3.56 -4.1 2.66e-02 g/l 349.211 41.57 91.05 33.62 1 3 1 12.69 2.6 0 4 1 true 65 hours +small molecule DB01554 19-Nor-4-androstenediol +small molecule DB01555 Alphacetylmethadol 4.78 -5.3 1.79e-03 g/l 353.4977 29.54 117.86 40.82 9 2 0 9.87 1 2 1 true +small molecule DB01556 Chlorphentermine 2.81 -3.2 1.05e-01 g/l 183.678 26.02 53.15 20.19 2 1 1 10.24 1 1 1 true 2.60 40 hours +small molecule DB01557 Alpha-methylfentanyl 4.49 -4.4 1.40e-02 g/l 350.4971 23.55 107.9 41.91 6 2 0 9 1 3 1 true +small molecule DB01558 Bromazepam 2.09 -3.9 3.99e-02 g/l 316.153 54.35 76.99 28.11 1 3 1 12.24 2.68 0 3 1 true 2.05 10-20 hours +small molecule DB01559 Clotiazepam 3.58 -4.8 5.37e-03 g/l 318.821 32.67 85.66 33.01 2 2 0 2.39 0 3 1 true 3.18 4 hours +small molecule DB01560 Cathinone 0.51 -1.8 2.46e+00 g/l 149.1897 43.09 44.31 16.28 2 2 1 18.65 7.55 1 1 1 true +small molecule DB01561 Androstanedione 3.4 -4.6 7.39e-03 g/l 288.4244 34.14 82.78 33.84 0 2 0 19.78 -7.1 0 4 1 true +small molecule DB01562 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine 4.18 -4.7 5.92e-03 g/l 323.4287 29.54 96.73 37.55 6 2 0 9.24 1 3 1 true +small molecule DB01563 Chloral hydrate 0.88 -0.58 4.34e+01 g/l 165.403 40.46 29.25 11.88 1 2 2 9.51 -5.1 0 0 1 true 0.99 +small molecule DB01564 Calusterone 3.55 -4.5 1.12e-02 g/l 316.4776 37.3 93.62 37.77 0 2 1 19.56 -0.53 0 4 1 true +small molecule DB01565 Dihydromorphine 1.26 -2.2 1.82e+00 g/l 287.3535 52.93 79.16 30.66 0 4 2 10.29 9.24 1 5 1 true +small molecule DB01566 3,4-Methylenedioxy-N-ethylamphetamine 2.25 -2.1 1.46e+00 g/l 207.2689 30.49 59 23.41 4 3 1 10.22 1 2 1 true +small molecule DB01567 Fludiazepam 2.83 -4.3 1.44e-02 g/l 302.731 32.67 80.03 29.45 1 2 0 1.89 0 3 1 true 2.75 +small molecule DB01568 Codeine-N-oxide -0.48 -3.4 1.38e-01 g/l 315.3636 65.57 86.65 32.51 1 4 1 13.78 2.75 0 5 1 true +small molecule DB01569 Formebolone 2.59 -3.8 6.05e-02 g/l 344.4446 74.6 96.9 38.13 1 4 2 14.39 -2.9 0 4 1 true +small molecule DB01570 Beta-hydroxy-3-methylfentanyl 3.12 -3.6 8.65e-02 g/l 366.4965 43.78 109.11 41.14 6 3 1 14.11 8.59 1 3 1 true +small molecule DB01571 3-Methylfentanyl 4.29 -4.4 1.50e-02 g/l 350.4971 23.55 107.9 41.64 6 2 0 9.08 1 3 1 true +small molecule DB01572 17Alpha-methyl-delta1-dihydrotestosterone +small molecule DB01573 Benzylmorphine 2.71 -3.9 4.56e-02 g/l 375.4602 41.93 109.22 41.37 3 4 1 13.78 9.19 1 6 1 true +small molecule DB01574 Attapulgite +small molecule DB01575 Kaolin +small molecule DB01576 Dextroamphetamine 1.85 -1.9 1.74e+00 g/l 135.2062 26.02 43.71 16.08 2 1 1 10.01 1 1 1 true 1.76 9.9 10-28 hours (average is approximately 12 hours) +small molecule DB01577 Methamphetamine 2.23 -2.2 9.28e-01 g/l 149.2328 12.03 48.48 18.04 3 1 1 10.21 1 1 1 true 2.07 9.87 (at 25 °C) The biological half-life has been reported in the range of 4 to 5 hours. +small molecule DB01578 Metrizamide -1.2 -3.1 6.35e-01 g/l 789.096 168.66 140.62 56.3 5 8 6 11.44 -1.5 0 2 0 -1.89 +small molecule DB01579 Phendimetrazine 2.01 -1.9 2.43e+00 g/l 191.2695 12.47 57.76 21.99 1 2 0 7.28 1 2 1 true 19-24 hours +small molecule DB01580 Oxprenolol 2.44 -2.6 6.80e-01 g/l 265.348 50.72 76 30.31 9 4 2 14.09 9.67 1 1 1 true 2.10 1-2 hours +small molecule DB01581 Sulfamerazine 0.44 -2.9 3.04e-01 g/l 264.304 97.97 68.79 26.51 2 5 2 6.99 2.01 -1 2 1 true 0.14 +small molecule DB01582 Sulfamethazine 0.43 -3.1 2.30e-01 g/l 278.33 97.97 73.38 28.8 2 5 2 6.99 2.04 -1 2 1 true 0.89 7.59 +small molecule DB01583 Liotrix 3.73 1471.8072 95.61 137.63 49.04 10 4 2 0.27 9.43 0 4 1 +small molecule DB01584 Thyroglobulin +small molecule DB01586 Ursodeoxycholic acid 3.01 -4.3 1.97e-02 g/l 392.572 77.76 109.27 46.33 4 4 3 4.6 -0.54 -1 4 1 true 3.00 +small molecule DB01587 Ketazolam 2.6 -3.6 8.39e-02 g/l 368.814 49.85 99.78 36.96 1 3 0 14.2 -0.89 0 4 1 true 26-200 hours +small molecule DB01588 Prazepam 3.68 -4.9 3.99e-03 g/l 324.804 32.67 91.75 34.77 3 2 0 3.06 0 4 1 true 3.73 36-200 hours +small molecule DB01589 Quazepam 4.76 -5.2 2.31e-03 g/l 386.794 15.6 93.47 33.99 3 1 0 18.93 2.59 0 3 1 4.03 39 hours +small molecule DB01590 Everolimus 5.01 -5.8 1.63e-03 g/l 958.2244 204.66 261.71 105.73 9 13 3 9.96 -2.7 0 4 0 ~30 hours. +small molecule DB01591 Solifenacin 3.96 480.5528 32.78 106.06 40.52 6 2 0 8.88 1 5 1 true The elimination half-life of solifenacin following chronic dosing is approximately 45-68 hours. +small molecule DB01592 Iron -0.77 55.845 0 0 1.78 0 0 0 0 0 1 true +small molecule DB01593 Zinc 0.16 65.409 0 0 1.78 0 0 0 0 0 1 true +small molecule DB01594 Cinolazepam 2.42 -4.5 1.20e-02 g/l 357.766 76.69 90.99 34.12 3 4 1 10.68 -2.5 0 3 1 true 9 hours +small molecule DB01595 Nitrazepam 1.95 -4 2.99e-02 g/l 281.2661 87.28 79.22 27.59 2 4 1 11.9 2.61 0 3 1 true 2.25 15-38 hours (mean elimination half life 26 hours). +small molecule DB01597 Cilastatin -0.29 -3.5 1.00e-01 g/l 358.453 129.72 92.85 38.28 11 6 4 2.53 9.14 -1 1 1 true +small molecule DB01598 Imipenem -0.19 -2.6 7.76e-01 g/l 299.346 116.22 75.84 31.1 6 6 3 3.63 10.88 0 2 1 true 3.2 1 hour +small molecule DB01599 Probucol 8.92 -7.1 4.18e-05 g/l 516.842 40.46 159.26 62.35 8 2 2 10.29 -5.1 0 2 0 Ranges from 12 hours to more than 500 hours, the longest half-life probably being in adipose tissue. +small molecule DB01600 Tiaprofenic acid 3.22 -3.9 3.24e-02 g/l 260.308 54.37 69.19 26.78 4 3 1 4.03 -7.8 -1 2 1 true 1.5-2.5 hours +small molecule DB01601 Lopinavir 3.91 -5.5 1.92e-03 g/l 628.8008 120 179.36 69.2 15 5 4 13.39 -1.5 0 4 0 +small molecule DB01602 Bacampicillin 1.17 -3.6 1.23e-01 g/l 465.52 137.26 113.76 46.8 10 6 2 11.72 7.44 1 3 1 true +small molecule DB01603 Meticillin 1.79 -3.1 3.10e-01 g/l 380.415 105.17 93.4 37.27 5 6 2 2.96 -1.8 -1 3 1 true 1.22 2.77 25-60 minutes +small molecule DB01604 Pivampicillin 1.43 -4.1 3.54e-02 g/l 463.547 128.03 116.25 47.54 9 5 2 11.71 7.44 1 3 1 true Approximately 1 hour. +small molecule DB01605 Pivmecillinam 3.23 -3.9 5.26e-02 g/l 439.569 88.51 113.03 47.7 7 5 0 13.66 7.91 1 3 1 true +small molecule DB01606 Tazobactam -1.8 -1.5 9.59e+00 g/l 300.291 122.46 74.82 26.22 3 7 1 2.86 0.73 -1 3 1 true +small molecule DB01607 Ticarcillin 0.99 -3.7 7.16e-02 g/l 384.427 124.01 87.93 36.14 5 6 3 3.09 -6.3 -2 3 1 true 1.1 hours +small molecule DB01608 Propericiazine 3.78 -3.8 5.90e-02 g/l 365.492 50.5 108.4 40.87 4 4 1 15.18 8.37 1 4 1 true 3.52 +small molecule DB01609 Deferasirox 4.01 -4 3.43e-02 g/l 373.3615 108.47 125.32 38.52 4 6 3 4.55 0.19 -1 4 1 true 3.52 The mean elimination half-life ranged from 8 to 16 hours following oral administration. +small molecule DB01610 Valganciclovir -0.81 -1.9 4.79e+00 g/l 354.3617 167.08 86.6 34.88 9 9 4 8.1 7.36 1 2 1 true Approximately 4.08 hours. Increased in patients with renal function impairment. +small molecule DB01611 Hydroxychloroquine 3.87 -4.1 2.61e-02 g/l 335.872 48.39 97.97 38.3 9 4 2 15.59 9.76 2 2 1 true Terminal elimination half-life In blood is approximately 50 days. In plasma it is approximately 32 days. +small molecule DB01612 Amyl Nitrite 1.98 -1.5 3.97e+00 g/l 117.1463 38.66 31.68 12.84 5 2 0 -1.8 0 0 1 true +small molecule DB01613 Erythrityl Tetranitrate 1.68 -3.2 1.95e-01 g/l 302.11 220.2 53.25 20.27 11 12 0 -5.5 0 0 0 +small molecule DB01614 Acepromazine 4.32 -4.5 9.80e-03 g/l 326.456 23.55 99.35 37.17 5 3 0 16.06 8.5 1 3 1 true 3 hours in horses. +small molecule DB01615 Aceprometazine 4.35 -4.4 1.22e-02 g/l 326.456 23.55 98.91 36.79 4 3 0 16.06 8.32 1 3 1 true +small molecule DB01616 Alverine 5.73 -5.5 9.60e-04 g/l 281.4351 3.24 92.67 35.42 9 1 0 10.44 1 2 1 The plasma half-life averages 0.8 hours for alverine and 5.7 hours for the active primary metabolite. +small molecule DB01618 Molindone 2.09 -2.8 4.74e-01 g/l 276.374 45.33 81.06 32 3 3 1 15.34 6.65 0 3 1 true +small molecule DB01619 Phenindamine 4.04 -4 2.77e-02 g/l 261.3609 3.24 85.03 31.13 1 1 0 18.01 9 1 4 1 true +small molecule DB01620 Pheniramine 2.85 -2.8 3.77e-01 g/l 240.3434 16.13 76.05 28.41 5 2 0 9.48 1 2 1 true +small molecule DB01621 Pipotiazine 3.94 -4.6 1.27e-02 g/l 475.667 64.09 134.12 53.17 7 5 1 17.09 8.86 1 4 1 true +small molecule DB01622 Thioproperazine 3.09 -3.9 5.69e-02 g/l 446.629 47.1 126.95 49.62 5 5 0 8.36 1 4 1 true +small molecule DB01623 Thiothixene 4.01 -4.5 1.39e-02 g/l 443.625 43.86 137.85 50.35 4 4 0 8.56 1 4 1 true 10-20 hours +small molecule DB01624 Zuclopenthixol 4.46 -5.2 2.60e-03 g/l 400.965 26.71 127 45.29 5 3 1 15.59 8.43 1 4 1 true 20 hours (range 12-28 hours) for the tablet form, 19 days for the depot form. +small molecule DB01625 Isopropamide 2.27 -7 4.24e-05 g/l 353.5209 43.09 120.74 41.28 8 1 1 16.31 -3.3 1 2 1 true +small molecule DB01626 Pargyline 2.05 -3.2 9.98e-02 g/l 159.2276 3.24 52.18 18.78 3 1 0 8.13 1 1 1 true +small molecule DB01627 Lincomycin 0.5 -1.1 2.93e+01 g/l 406.537 122.49 102.67 43.72 7 7 5 12.37 7.97 1 2 1 true 0.56 The biological half-life after intramuscular or intravenous administration is 5.4 ± 1.0 hours. The serum half-life of lincomycin may be prolonged in patients with severe impairment of renal function compared to patients with normal renal function. In patients with abnormal hepatic function, serum half-life may be twofold longer than in patients with normal hepatic function. +small molecule DB01628 Etoricoxib 3.7 -5 3.28e-03 g/l 358.842 59.92 95.04 36.42 3 4 0 19.69 4.96 0 3 1 true 22 hours +small molecule DB01629 5-Fluorouridine -1.4 -0.64 6.07e+01 g/l 262.1918 119.33 52.77 21.9 2 6 4 7.67 -3 0 2 1 true +small molecule DB01630 SC-74020 3.78 -4.8 1.01e-02 g/l 574.732 128.28 157.24 63.92 13 7 3 8.71 5.11 0 3 0 +small molecule DB01631 Methyl Nonanoate (Ester) 3.96 -3.6 4.55e-02 g/l 172.2646 26.3 49.65 21.67 8 1 0 -7 0 0 1 true +small molecule DB01632 Alpha-Phosphoribosylpyrophosphoric Acid -0.74 -1.5 1.16e+01 g/l 390.0696 229.74 62.58 27.45 7 11 7 1.09 -3.7 -4 1 0 +small molecule DB01633 Deoxy-2-Fluoro-B-D-Cellotrioside -2.2 -0.16 3.60e+02 g/l 505.4202 251.28 109.61 45.94 7 15 9 10.98 -3 0 3 0 +small molecule DB01634 2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine -1.3 -2.4 1.12e+00 g/l 304.3012 137.57 92.82 29.86 6 8 5 1.63 9.65 1 2 1 true +small molecule DB01635 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine -1.3 -0.7 3.19e+01 g/l 161.222 49.33 40.5 15.9 1 3 2 2.97 7.75 0 1 1 true +small molecule DB01636 Clorocruoro Hem 4.28 -4.4 2.66e-02 g/l 618.46 143.23 161.93 63.86 8 9 2 4.02 4.91 -2 5 0 +small molecule DB01637 3,7,11,15-Tetramethyl-Hexadecan-1-Ol 8.18 -7.1 2.31e-05 g/l 298.5469 20.23 95.54 41.01 14 1 1 17.11 -1.9 0 0 0 +small molecule DB01638 D-Sorbitol -2.7 0.1 2.29e+02 g/l 182.1718 121.38 38.4 17.12 5 6 6 12.59 -3 0 0 1 -2.20 13.6 +small molecule DB01639 N-Methyl-Pyridoxal-5'-Phosphate -2.1 -2.8 4.99e-01 g/l 262.1764 107.94 61.15 23.36 4 5 3 1.59 -6.6 -2 1 1 true +small molecule DB01640 (5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One 4.78 -5.3 2.39e-03 g/l 513.3707 70.56 129.94 48.34 5 4 2 11.79 5.76 0 4 1 +small molecule DB01641 (5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One -0.62 -3.2 2.11e-01 g/l 357.3639 158.03 95.69 36.62 5 7 5 3.76 7.56 0 3 1 true +small molecule DB01642 O1-Methyl-Glucose -2.5 0.65 8.62e+02 g/l 194.1825 99.38 40.67 18.3 2 6 4 12.21 -3 0 1 1 true +small molecule DB01643 Thymidine-5'-Phosphate -1.4 -1.7 6.78e+00 g/l 322.2085 145.63 66.28 27.56 4 7 4 1.23 -3.2 -2 2 1 true +small molecule DB01644 3,6-Dihydroxy-Xanthene-9-Propionic Acid 2.58 -3.7 5.89e-02 g/l 286.2794 86.99 75.36 28.86 3 4 3 3.6 -6 -1 3 1 true +small molecule DB01645 Genistein 3.04 -3.3 1.23e-01 g/l 270.2369 86.99 71.68 26.59 1 5 3 6.61 -5.2 -1 3 1 true +small molecule DB01646 N-Acetylmethionine -0.15 -1.4 6.84e+00 g/l 191.248 66.4 47.03 19.59 5 3 2 4.02 -1.2 -1 0 1 true +small molecule DB01647 (R)-Mesopram 2.28 -2.9 3.13e-01 g/l 265.305 56.79 70.14 28.42 5 3 1 12.73 -4.6 0 2 1 true +small molecule DB01648 O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose -0.79 -0.71 4.06e+01 g/l 210.248 79.15 46.88 20.36 2 5 4 9.5 -3 0 1 1 true +small molecule DB01649 7-Methyl-Gpppa -0.18 -2.5 2.89e+00 g/l 787.441 394.11 161.42 66.5 12 20 10 0.9 5 -2 6 0 +small molecule DB01650 trans-2-hydroxycinnamic acid 1.9 -2.1 1.15e+00 g/l 164.158 57.53 45.04 16.11 2 3 2 4.04 -6 -1 1 1 true +small molecule DB01651 Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside -1.1 0 2.64e+02 g/l 264.2292 114.68 54.2 24.27 2 8 3 2.96 -3.7 -1 2 1 true +small molecule DB01652 4-Hydroxybenzoyl Coenzyme A 0.01 -2.4 3.28e+00 g/l 887.64 383.86 194.86 79.9 21 18 10 0.83 4.95 -4 4 0 +small molecule DB01653 (5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One 0.21 -3.2 1.91e-01 g/l 328.3657 114.94 91.2 35.67 5 5 4 14.65 7.56 1 3 1 true +small molecule DB01655 L-Guluronic Acid 6-Phosphate -2.3 -1.1 2.07e+01 g/l 276.1352 184.98 49.14 21.53 7 9 7 1.49 -3.5 -3 0 1 +small molecule DB01656 Roflumilast 4.47 -4.8 6.20e-03 g/l 403.207 60.45 93.92 35.9 7 4 1 8.18 2.4 0 3 1 true 8.74 Plasma half-life of roflumilast is 17 hours and its metabolite is 30 hours (oral dose). +small molecule DB01657 2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid -1 -3.3 1.66e-01 g/l 328.3624 112.98 89.25 34.94 5 6 3 1.88 9.32 0 3 1 true +small molecule DB01658 1'-Deazo-Thiamin Diphosphate -0.88 -3.5 1.57e-01 g/l 423.318 158.91 95.17 36.48 8 7 3 1.78 6.98 0 2 1 true +small molecule DB01659 3-(1,10-Phenanthrol-2-Yl)-L-Alanine -0.73 -3.3 1.21e-01 g/l 267.2826 89.1 72.38 27.5 3 5 2 2.14 9.28 0 3 1 true +small molecule DB01660 Adenosine-5'-Diphosphate Monothiophosphate -0.5 -2.4 2.26e+00 g/l 523.247 262.06 103.81 40.76 8 13 7 1.03 4.96 -4 3 0 +small molecule DB01661 Phosphoribosyl Atp -0.59 -1.7 1.79e+01 g/l 713.2279 400.21 137.56 54.63 12 20 5 0.66 1.71 -5 4 0 +small molecule DB01662 Trans-O-Hydroxy-Alpha-Methyl Cinnamate 1.65 -2 1.97e+00 g/l 180.2005 57.53 48.52 18.39 3 3 2 4.28 -6 -1 1 1 true +small molecule DB01663 Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) 9.78 873.1 48.54 250.4 91.99 10 7 1 16.13 7.06 2 12 0 +small molecule DB01664 (S)-Des-Me-Ampa -2.8 -0.55 4.89e+01 g/l 172.1387 101.65 37.45 15.01 3 5 3 1.77 9.36 -1 1 1 true +small molecule DB01665 ZK-800270 -0.19 -1.8 1.95e+00 g/l 133.1506 50.74 41.31 13.6 0 3 1 14.86 3.29 0 2 1 true +small molecule DB01666 D-Myo-Inositol-Hexasulphate -1.3 -3.2 3.94e-01 g/l 660.535 381.6 95.73 47.29 12 18 6 -3.5 -6 1 0 +small molecule DB01667 8-azaguanine -0.87 -1.4 5.66e+00 g/l 152.1142 113.6 39.24 12.62 0 6 3 7.89 0.05 0 2 1 true -0.71 +small molecule DB01668 Nanaomycin D 1.98 -2.2 1.95e+00 g/l 300.2629 89.9 74.26 29.01 0 5 1 9.41 -4.2 0 4 1 true +small molecule DB01669 Virginiamycin M1 2.6 -3.9 6.01e-02 g/l 525.5934 139.04 144.17 55.74 1 6 2 11.38 2.19 0 3 1 +small molecule DB01670 Propyl Acetate 1.28 -0.56 2.82e+01 g/l 102.1317 26.3 26.69 11.39 3 1 0 -7 0 0 1 true 1.24 +small molecule DB01671 4-(Hydroxymercury)Benzoic Acid 0.43 -0.81 5.22e+01 g/l 338.71 57.53 35.3 15.68 2 3 2 3.86 -2.4 -1 1 1 true +small molecule DB01672 2,3-Dihydroxy-Benzoic Acid 1.42 -1.4 6.88e+00 g/l 154.1201 77.76 37.28 13.7 1 4 3 2.56 -6.3 -1 1 1 true 1.20 2.91 (at 25 °C) +small molecule DB01673 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine -1.4 -1.9 9.58e+00 g/l 750.4943 355.81 150.18 65.65 15 17 10 1.73 -3.7 -3 3 0 +small molecule DB01674 [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid -0.55 -3.1 3.16e-01 g/l 361.3476 134.49 88.59 34.95 6 7 4 2.98 7.61 0 3 1 true +small molecule DB01675 Methacrylyl-Coenzyme A -0.38 -2.3 4.11e+00 g/l 835.608 363.63 181.21 74.73 21 17 9 0.83 4.95 -4 3 0 +small molecule DB01676 Trinitrotoluene 1.5 -3.5 7.78e-02 g/l 227.1311 137.46 53.07 17.9 3 6 0 16.99 0 1 1 true 1.60 +small molecule DB01677 Fumarate -0.02 0.14 2.06e+02 g/l 114.0563 80.26 46.28 8.65 2 4 0 3.55 -2 0 1 true 0.46 3.03 (at 18 °C) +small molecule DB01678 RU84687 2.34 -5.9 7.44e-04 g/l 607.5907 162.34 160.05 62.11 11 7 4 1.75 -1.4 -2 4 0 +small molecule DB01679 Propyl Trihydrogen Diphosphate -0.07 -1.3 1.19e+01 g/l 220.0548 113.29 39.28 16.02 5 5 3 1.78 -2 0 1 true +small molecule DB01681 Benzene Hexacarboxylic Acid 1.01 -3.2 2.04e-01 g/l 342.1688 223.8 69.6 26.78 6 12 6 0.77 -5 1 0 1.50 0.8 (at 25 °C) +small molecule DB01682 6'-Methyl-Thiamin Diphosphate -1 -3.3 2.59e-01 g/l 438.333 171.8 98.62 37.85 8 8 3 1.78 6.3 -1 2 1 true +small molecule DB01683 Chymostatin 1.03 -4.5 1.82e-02 g/l 607.7005 201.61 171.93 61.78 15 9 8 3.71 11.54 0 3 0 +small molecule DB01684 1-Hydroxy-1-Thio-Glycerol -1.8 0.69 6.07e+02 g/l 124.159 60.69 28.48 11.89 3 3 3 13.63 -2.9 0 0 1 true +small molecule DB01685 4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile 1.47 -3.5 7.79e-02 g/l 248.2428 91.14 90.47 25.39 2 5 1 11.06 3.91 0 3 1 true +small molecule DB01686 N,N-dimethylarginine -3.1 -1.5 6.77e+00 g/l 202.2541 104.94 53.7 22.19 5 6 3 2.54 12.34 1 0 1 true +small molecule DB01687 Mannobiose -3 0.23 5.86e+02 g/l 342.2965 189.53 68.34 31.19 4 11 8 11.25 -3 0 2 0 +small molecule DB01688 P-Cresol 1.95 -0.67 2.31e+01 g/l 108.1378 20.23 33.08 11.93 0 1 1 10.36 -5.4 0 1 1 true 1.94 10.3 (at 25 °C) +small molecule DB01689 Inhibitor Idd 384 1.04 -4.5 1.34e-02 g/l 390.453 112.57 103.91 40.82 6 5 3 3.12 -4.8 -1 2 1 true +small molecule DB01690 Bis(Adenosine)-5'-Triphosphate -1.3 -2.2 4.39e+00 g/l 756.4071 387.44 155.23 61.71 12 20 9 0.91 5.29 -3 6 0 +small molecule DB01691 Indole Naphthyridinone 2.57 -4.3 1.96e-02 g/l 374.4357 67.23 111.56 41.69 4 3 1 12.03 3.57 0 4 1 true +small molecule DB01692 Dithioerythritol 0.18 -1.5 5.14e+00 g/l 154.251 40.46 38.84 15.67 3 2 4 9.62 -3.3 0 0 1 true +small molecule DB01693 Ribavirin Monophosphate -2.7 -2 3.34e+00 g/l 324.1846 190.25 75.45 26.6 5 9 5 1.23 -1.2 -2 2 1 true +small molecule DB01694 D-tartaric acid -1.3 0.03 1.61e+02 g/l 150.0868 115.06 26.21 11.69 3 6 4 2.72 -4.3 -2 0 1 true +small molecule DB01695 N-Hydroxy-4-Phosphono-Butanamide -1.1 -0.67 4.64e+01 g/l 181.0838 112.52 34.18 14.42 4 5 2 1.81 -5.5 -1 0 1 true +small molecule DB01696 7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione -1.1 -2 1.76e+00 g/l 168.1103 99.33 45.63 13.61 0 3 4 7.61 -6.5 0 2 1 true -2.17 5.4 +small molecule DB01697 Cellotriose -2.7 0.04 5.54e+02 g/l 504.4371 268.68 100.75 47.46 7 16 11 11.22 -3.6 0 3 0 +small molecule DB01698 Rutin 0.15 -2.2 3.54e+00 g/l 610.5175 265.52 140.15 57.69 6 16 10 6.43 -3.7 -1 5 0 +small molecule DB01699 (4e)-4-Aminohex-4-Enoic Acid 0.41 -0.39 5.24e+01 g/l 129.157 63.32 35.89 13.7 3 3 2 4.6 7.06 0 0 1 true +small molecule DB01700 Aicar -2.2 -2.1 2.79e+00 g/l 338.2112 203.38 69.14 28.61 5 9 6 1.22 4.8 -2 2 0 +small molecule DB01701 1,2-Dichloro-Propane 2.13 -1.7 2.11e+00 g/l 112.986 0 25.07 10.3 1 0 0 0 0 1 true 1.98 +small molecule DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid 0.93 -1.4 7.23e+00 g/l 168.1467 77.76 41.33 15.71 2 4 3 3.61 -6.3 -1 1 1 true 0.98 4.25 (at 30 °C) +small molecule DB01703 N-(2-Ferrocenylethyl)Maleimide -8.6 303.093 37.38 72.74 28.89 3 2 0 13.6 -6.4 0 11 1 true +small molecule DB01704 2,4-Dihydroxy-Trans Cinnamic Acid 1.49 -2 1.59e+00 g/l 180.1574 77.76 47.02 17.11 2 4 3 3.64 -5.6 -1 1 1 true +small molecule DB01705 Bis(5-Amidino-Benzimidazolyl)Methane 0.03 -4.5 1.35e-02 g/l 332.3625 154.78 116.07 36.28 4 6 4 11.04 2 4 1 true +small molecule DB01706 2-Bromo-6-Chloro-Purine 1.58 -2.2 1.60e+00 g/l 232.445 51.56 46.29 16.38 0 4 0 -2.8 0 2 1 true +small molecule DB01707 L-Alfa-Lysophosphatidylcholine, Lauroyl 0.1 -5.5 1.34e-03 g/l 440.5317 102.29 124.99 50.06 20 4 2 1.86 -3.4 0 0 1 true +small molecule DB01708 Dehydroepiandrosterone 3.53 -3.8 4.38e-02 g/l 288.4244 37.3 84.66 34.09 0 2 1 18.2 -1.4 0 4 1 true 3.23 12 hours +small molecule DB01709 2-Phosphoglyceric Acid -2.2 -0.96 2.03e+01 g/l 186.0572 124.29 31.26 13.36 4 6 4 0.81 -3.1 -3 0 1 true +small molecule DB01710 Porphyrin Fe(Iii) 2.81 -6.6 1.32e-04 g/l 364.181 17.62 98.41 37.83 0 0 0 5 8 1 true +small molecule DB01711 2,3,4,5,6-Pentafluorobenzyl Alcohol 1.52 -2.6 4.81e-01 g/l 198.0901 20.23 33.96 12.41 1 1 1 13.68 -3.4 0 1 1 true +small molecule DB01712 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester 2.59 -5.1 3.48e-03 g/l 476.609 92.78 125.67 48.97 8 4 1 11.85 -5.2 0 3 1 true +small molecule DB01713 Udp-Alpha-D-Xylopyranose -1.3 -1.6 1.36e+01 g/l 536.2758 271.31 100.49 43.77 8 13 8 1.73 -3.5 -2 3 0 +small molecule DB01714 N-Methyl-Lysine -2.4 -0.49 5.15e+01 g/l 160.2141 75.35 42.58 17.99 6 4 3 2.8 10.58 1 0 1 true +small molecule DB01715 7,8-Diamino-Nonanoic Acid -2.1 -1.6 4.94e+00 g/l 188.2673 89.34 51.3 21.85 7 4 3 4.73 9.97 1 0 1 true +small molecule DB01716 2-Propenyl-N-Acetyl-Neuramic Acid -1.8 -0.64 7.68e+01 g/l 333.3343 156.55 76.53 32.52 7 8 6 3.68 -0.38 -1 1 1 +small molecule DB01717 Bis(Adenosine)-5'-Pentaphosphate -0.2 -2.1 6.92e+00 g/l 916.3669 480.5 176.98 71.98 16 24 11 0.42 5.3 -5 6 0 +small molecule DB01718 Cetyl-Trimethyl-Ammonium 2.48 -7.8 5.24e-06 g/l 284.5435 0 104.99 41.09 15 0 0 1 0 1 true +small molecule DB01719 Thio-Maltopentaose -2.5 -0.96 9.59e+01 g/l 876.915 388.29 184.5 84.18 13 23 17 8.64 -3.7 0 5 0 +small molecule DB01720 (2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid 4.72 -6.1 3.56e-04 g/l 438.271 75.63 110.66 39.99 6 3 2 3.24 -7 -1 3 1 true +small molecule DB01721 Analogue of Indinavir Drug 4.37 -4.5 2.33e-02 g/l 670.8375 123.6 188.37 73.32 12 8 4 13.21 7.37 1 6 0 +small molecule DB01722 Ethylbenzene 3.27 -2.9 1.36e-01 g/l 106.165 0 35.7 12.89 1 0 0 0 1 1 true 3.15 +small molecule DB01723 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid 5.32 -5.9 9.40e-04 g/l 693.7799 139.29 184.01 74.75 18 10 1 3.44 -1.5 -1 4 0 +small molecule DB01724 Reduced Threonine -1.4 0.88 8.05e+02 g/l 105.1356 66.48 26.59 11.15 2 3 3 14.64 9.3 1 0 1 true +small molecule DB01725 CRA_7806 1.16 -5.2 2.16e-03 g/l 327.3593 100.45 129.64 36.46 3 4 2 8.4 10.74 1 4 1 true +small molecule DB01726 2-Aminophenol 0.35 0.02 1.16e+02 g/l 109.1259 46.25 32.74 11.15 0 2 2 10.35 4.52 0 1 1 true 0.62 4.84 (at 20 °C) +small molecule DB01727 Isocitric Acid -0.35 -0.56 5.25e+01 g/l 192.1235 132.13 35.72 15.58 5 7 4 3.07 -4 -3 0 1 true +small molecule DB01728 3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol 8.08 -6.9 9.45e-05 g/l 691.9591 134.38 191 86.11 39 5 2 1.87 10 0 0 0 +small molecule DB01729 (1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol -0.86 -1.4 1.48e+01 g/l 420.0956 260.97 68.39 29.69 6 12 9 0.54 -3.7 -6 1 0 +small molecule DB01731 (S)-Wiskostatin 4.17 -4.4 1.62e-02 g/l 426.146 28.4 97.6 38.44 4 2 1 14.43 9.09 1 3 1 true +small molecule DB01732 (4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One 4.05 -4.2 3.05e-02 g/l 538.6335 82.47 152.36 58.02 10 5 2 13.16 -1.6 0 5 1 +small molecule DB01733 L-Phospholactate -1.6 -0.91 2.10e+01 g/l 170.0578 104.06 29.71 12.49 3 5 3 1.13 -3 0 1 true +small molecule DB01734 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid 1.21 -3.5 7.78e-02 g/l 259.2143 103.7 66.42 24.61 3 5 3 2.48 -6.9 -2 2 1 true +small molecule DB01735 3-Chloroalaninate -1.6 -1 1.66e+01 g/l 123.538 67.77 47.22 10.49 2 2 1 1.7 8.52 0 0 1 true +small molecule DB01736 [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium 2.24 -5.2 1.90e-03 g/l 300.4799 55.98 90.33 39.14 14 2 1 15.85 4.13 0 0 1 true +small molecule DB01737 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester 0.43 -4 3.92e-02 g/l 432.493 151.44 122.6 44.45 9 6 4 10.32 11.31 1 2 1 true +small molecule DB01738 O-Phosphoethanolamine -1.3 -0.78 2.55e+01 g/l 155.0896 92.78 31.95 13.25 4 4 3 1.77 10.14 -1 0 1 true +small molecule DB01739 Allo-Isoleucine -1.7 -0.06 1.14e+02 g/l 131.1729 63.32 34.09 14.23 3 3 2 2.79 9.59 0 0 1 true +small molecule DB01740 2-Amino-4-Butyl-5-Propylselenazole 2.52 -2.1 1.84e+00 g/l 245.22 38.38 65.25 22.83 5 2 1 17.41 2.61 0 1 1 true +small molecule DB01741 CRA_17693 1.43 -5 6.23e-03 g/l 460.414 183.61 174.25 45.86 7 7 3 4.39 10.6 -1 4 1 true +small molecule DB01742 (3r)-1-Acetyl-3-Methylpiperidine 0.91 -0.01 1.39e+02 g/l 141.2108 20.31 40.87 16.56 0 1 0 0.018 0 1 1 true +small molecule DB01743 Pyoverdine-Chromophore -1.7 -2.9 1.62e+00 g/l 1336.3641 607.93 333.18 133.57 30 27 23 3.6 11.85 0 4 0 +small molecule DB01744 Camphor 2.85 -2.2 8.80e-01 g/l 152.2334 17.07 44.49 17.73 0 1 0 -7.5 0 2 1 true 2.38 +small molecule DB01745 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester 2.25 -4.7 9.70e-03 g/l 522.616 142.65 151.2 54.56 8 6 3 10.02 11.47 1 4 1 +small molecule DB01746 D-Leucine -1.8 -0.27 6.98e+01 g/l 131.1729 63.32 34.17 14.32 3 3 2 2.79 9.52 0 0 1 true +small molecule DB01747 Coprogen 0.76 -2.6 1.95e+00 g/l 821.673 293.89 227.57 81.74 7 0 0 0 6 0 +small molecule DB01748 N-Benzyl-4-Sulfamoyl-Benzamide 1.27 -3.8 4.51e-02 g/l 290.338 89.26 76.8 29.74 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB01749 1,2-Dimethoxyethane 0.03 0.3 1.81e+02 g/l 90.121 18.46 24.06 10.3 3 2 0 -3.8 0 0 1 true -0.21 +small molecule DB01750 Naphthalen-1-Yl-Acetic Acid 2.97 -3.2 1.10e-01 g/l 186.2066 37.3 53.82 19.42 2 2 1 4.75 -1 2 1 true 2.24 4.23 (at 25 °C) +small molecule DB01751 3,3',5,5'-Tetraiodothyroacetic Acid 4.99 -5.2 4.89e-03 g/l 747.8288 66.76 119.04 45.76 4 3 2 2.25 -6.9 -1 2 0 +small molecule DB01752 S-Adenosyl-L-Homocysteine -2.4 -2 4.08e+00 g/l 384.411 182.63 92.72 38.21 7 10 5 1.81 9.5 0 3 1 true +small molecule DB01753 4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate -0.06 -2.1 6.74e+00 g/l 760.4123 380.99 164.89 62.78 13 0 0 0 5 0 +small molecule DB01754 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One 0.03 -1.1 1.36e+01 g/l 191.1834 60.77 52.25 18.65 0 3 2 6.09 -3 -1 2 1 true +small molecule DB01755 N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone -0.81 -2.3 2.26e+00 g/l 458.493 220.6 107.69 44.89 6 12 6 3.78 6.9 0 3 0 +small molecule DB01756 D-4-Phosphoerythronic Acid -2.3 -1 1.96e+01 g/l 216.0832 144.52 37.22 16.15 5 7 5 1.47 -3.6 -3 0 1 true +small molecule DB01758 3-Iodo-Tyrosine -1.5 -2.5 9.37e-01 g/l 307.0851 83.55 60.46 23.54 3 4 3 0.99 9.5 0 1 1 true +small molecule DB01759 5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One -1 -0.19 9.23e+01 g/l 142.1094 66.76 35.27 12.63 1 4 2 9.3 -3.1 0 1 1 true -0.64 +small molecule DB01760 2-Methoxy-3-Isopropylpyrazine 2.08 -0.39 6.14e+01 g/l 152.1937 35.01 42.31 16.41 2 3 0 0.88 0 1 1 true +small molecule DB01761 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine 5.43 -5.1 4.38e-03 g/l 506.5653 67.66 140 53.39 7 5 2 14.11 10.02 1 5 0 +small molecule DB01762 Acetoacetic Acid -0.47 0.37 2.40e+02 g/l 102.0886 54.37 22.54 9.18 2 3 1 4.02 -7.5 -1 0 1 true 3.59 (at 0 °C) +small molecule DB01763 Tatp -0.61 -2.6 2.14e+00 g/l 759.471 350.55 159.74 64.16 13 16 8 0.66 4.92 -3 5 0 +small molecule DB01764 Dalfopristin 2.57 -4 7.16e-02 g/l 690.847 176.42 182.84 73.8 7 9 2 11.38 7.09 1 3 1 The elimination half-life is approximately 0.70 hours. +small molecule DB01765 (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid 2.3 -3.4 1.30e-01 g/l 292.2888 71.33 92.17 29.92 2 3 2 4.22 -4.1 -1 4 1 true +small molecule DB01766 Beta-(2-Naphthyl)-Alanine -0.41 -3 2.01e-01 g/l 215.2478 63.32 61.57 23.17 3 3 2 2.61 9.44 0 2 1 true +small molecule DB01767 Hemi-Babim 1.86 -4 2.74e-02 g/l 290.3226 107.23 94.19 31.77 3 4 4 11.47 10.71 1 4 1 true +small molecule DB01768 Methylumbelliferyl Sialic Acid -0.91 -2.1 3.88e+00 g/l 467.4233 192.08 107.81 44.7 7 10 6 2.81 -0.38 -1 3 1 +small molecule DB01769 Double Oxidized Cysteine -2.7 -0.45 5.46e+01 g/l 152.149 97.46 27.87 12.41 3 5 2 1.09 7.93 0 0 1 true +small molecule DB01770 All-Trans Axerophthene 7.04 -4.8 3.97e-03 g/l 270.4522 0 96.15 35.45 4 0 0 0 1 1 +small molecule DB01771 CRA_10991 1.81 -6.2 2.64e-04 g/l 369.845 99.69 124.84 40.26 4 3 3 9.49 10.14 1 4 1 true +small molecule DB01772 3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione 2.16 -4 4.55e-02 g/l 409.4103 103.59 110.9 42.09 6 5 4 9.47 3.7 0 4 1 true +small molecule DB01773 4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid 1.86 -5.2 3.21e-03 g/l 571.5571 194.01 139.39 56.77 15 9 5 1.78 -2.5 -4 2 0 +small molecule DB01774 Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester -1.8 -2.1 4.84e+00 g/l 589.3417 311.75 117.09 48.71 9 16 9 1.73 5 -2 4 0 +small molecule DB01775 Dihydroxyacetone -1.6 0.97 8.38e+02 g/l 90.0779 57.53 19.6 8.1 2 3 2 13.49 -3.3 0 0 1 true +small molecule DB01776 M-Cresol 1.93 -0.63 2.51e+01 g/l 108.1378 20.23 33.08 11.91 0 1 1 10.13 -5.5 0 1 1 true 1.96 10.1 (at 25 °C) +small molecule DB01777 Coa-S-Trimethylene-Acetyl-Tryptamine 0.52 -2.7 2.10e+00 g/l 1008.842 388.55 233.25 96.62 27 18 10 0.83 5.31 -4 5 0 +small molecule DB01778 8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione -0.23 -1 1.90e+01 g/l 194.1707 95.8 57.41 18.26 0 5 1 14.57 -2.8 0 2 1 true +small molecule DB01779 Glycerol-2-Phosphate -1.8 -0.75 3.07e+01 g/l 172.0737 107.22 31.39 13.29 4 5 4 1.13 -3 -2 0 1 true +small molecule DB01780 Fusicoccin 2.42 -3.9 8.49e-02 g/l 680.8226 170.44 175.76 73.73 14 10 4 12.24 -3 0 4 0 +small molecule DB01782 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One 2.76 -3.1 1.86e-01 g/l 220.2261 45.75 65.35 22.72 0 2 1 12.77 0.46 0 4 1 true +small molecule DB01783 Pantothenic acid -1.1 -0.56 6.05e+01 g/l 219.235 106.86 51.51 21.92 6 5 4 4.35 -2.8 -1 0 1 true +small molecule DB01784 4-Flourobenzenesulfonamide 0.62 -1.9 2.16e+00 g/l 175.181 60.16 38.43 14.76 1 2 1 9.81 0 1 1 true +small molecule DB01785 Dimethylallyl Diphosphate 0.3 -1.6 6.54e+00 g/l 246.0921 113.29 49.13 19.19 5 5 3 1.77 -2 0 1 true +small molecule DB01786 D-Alanine -3 0.7 4.47e+02 g/l 89.0932 63.32 20.5 8.48 1 3 2 2.47 9.48 0 0 1 true +small molecule DB01788 4-Imino-5-Methidyl-2-Methylpyrimidine 0.27 -2.9 1.57e-01 g/l 121.1399 48.57 45.51 12.33 0 3 1 5.41 0 1 1 true +small molecule DB01789 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene -1.9 0.26 2.93e+02 g/l 159.183 86.71 40.68 16.27 1 4 4 13.43 8.61 1 1 1 true +small molecule DB01790 Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate -0.93 -2.3 1.84e+00 g/l 345.272 137.77 78.28 30.53 1 7 3 1.89 4.99 -1 4 1 true +small molecule DB01791 Piclamilast 4.65 -4.8 6.10e-03 g/l 381.253 60.45 98.38 37.23 5 4 1 8.25 2.4 0 3 1 true +small molecule DB01792 Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate -1.8 -2.2 3.64e+00 g/l 653.3872 320.7 133.73 54.9 10 16 8 0.83 4.94 -3 5 0 +small molecule DB01793 I-5 3.43 -5.2 2.14e-03 g/l 377.178 95.5 94.63 35.29 4 5 3 3.73 -5.3 -1 3 1 true +small molecule DB01794 bis(molybdopterin)tungsten cofactor -3.1 990.79 173.19 98.01 33.73 6 10 4 1.2 3.13 -3 6 1 +small molecule DB01795 Phenyl Boronic Acid 0.53 -1.1 1.01e+01 g/l 121.93 40.46 30.6 12.84 1 2 2 8.76 -5.4 0 1 1 true +small molecule DB01796 Quinolinic Acid 0.15 -1.6 4.07e+00 g/l 167.1189 87.49 38.04 14.34 2 5 2 0.29 5.26 -2 1 1 true 2.43 +small molecule DB01797 (2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium -0.41 -1.3 1.20e+01 g/l 204.1607 135.89 53.66 17.4 3 6 5 1.77 7.25 0 1 1 true +small molecule DB01798 Ethyl Dihydrogen Diphosphate -0.3 -1.2 1.30e+01 g/l 206.0282 113.29 34.76 14.35 4 5 3 1.78 -2 0 1 true +small molecule DB01799 4-Hydroxy-3-Methyl Butyl Diphosphate -0.45 -1.4 1.05e+01 g/l 264.1074 133.52 50.28 21.18 7 6 4 1.78 -2.6 -2 0 1 true +small molecule DB01800 N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium -0.63 -2.3 1.14e+00 g/l 235.171 129.65 47.34 18.16 3 6 2 -3 -5.5 -1 1 1 true +small molecule DB01802 (4r)-7aza-7,8-Dihydrolimonene 2.09 -0.27 7.44e+01 g/l 139.238 3.24 46.4 17.7 1 1 0 10.16 1 1 1 true +small molecule DB01803 2-(Trimethylammonium)Ethyl Thiol -3.1 -3.5 5.11e-02 g/l 120.236 0 48.38 14.66 2 0 1 9.7 -9.8 1 0 1 true +small molecule DB01804 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate -1.7 -1.3 7.71e+00 g/l 101.1039 67.77 47.04 9.57 2 2 1 2.42 8.95 0 0 1 true +small molecule DB01805 Monoisopropylphosphorylserine -1.6 -0.93 2.68e+01 g/l 227.1522 119.08 46.56 19.88 6 5 3 1.67 9.38 -1 0 1 true +small molecule DB01806 10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-6-Methyl-Tetrahydro-Pyran-2-Yloxy}-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione 2.94 -3.8 1.34e-01 g/l 753.8318 190.75 193.01 81.06 8 14 4 8.94 8.22 1 7 0 +small molecule DB01807 N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea 4.34 -4.5 1.23e-02 g/l 368.86 56.73 127.5 39.73 3 4 2 7.15 7.78 1 3 1 true +small molecule DB01808 Thiarsahydroxy-Cysteine -3 -0.8 3.37e+01 g/l 213.087 83.55 30.8 15.65 4 4 3 1.47 8.79 0 0 1 true +small molecule DB01809 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine 3.06 -3.5 9.53e-02 g/l 281.3556 69.62 96.53 31.75 2 4 1 19.69 6.57 0 3 1 true +small molecule DB01810 [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester 2.49 -5.4 1.70e-03 g/l 408.4471 101.57 112.82 42.29 11 4 2 13.43 -4 0 2 1 true +small molecule DB01811 3h-Indole-5,6-Diol 1.11 -1.4 5.78e+00 g/l 148.1387 53.35 39.6 14.37 0 3 2 8.49 6.2 0 2 1 true +small molecule DB01812 Adenosine-3'-5'-Diphosphate -1.6 -2.1 3.33e+00 g/l 427.2011 232.6 84.94 34.22 6 12 6 0.71 4.92 -4 3 0 +small molecule DB01813 Pyridoxyl-Glutamic Acid-5'-Monophosphate -1.1 -3.2 2.57e-01 g/l 379.2797 187.76 84.29 33.97 10 9 7 0.98 10.12 -3 1 1 +small molecule DB01814 2-Tridecanoyloxy-Pentadecanoic Acid 9.13 -7.2 2.97e-05 g/l 454.726 63.6 133.79 59.94 26 3 1 4.52 -7 -1 0 0 +small molecule DB01815 Nz-(Dicarboxymethyl)Lysine -3.1 -1.6 6.37e+00 g/l 248.2331 149.95 54.65 24.04 9 8 5 0.082 11.58 -1 0 1 true +small molecule DB01816 (1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine -2.1 0.77 1.11e+03 g/l 189.209 84.16 44.44 18.68 0 5 4 12.89 8.96 1 2 1 true +small molecule DB01817 Threonine-Aspartic Ester -4.2 -0.92 2.81e+01 g/l 236.2224 156.1 50.47 21.89 7 8 5 1.62 9.2 0 0 1 true +small molecule DB01818 O3-Sulfonylgalactose -2.1 -0.4 1.04e+02 g/l 260.219 153.75 45.92 21.55 3 8 5 -2 -3 -1 1 1 true +small molecule DB01819 Phosphoenolpyruvate -1.2 -1.1 1.32e+01 g/l 168.042 104.06 30.13 11.57 3 5 3 0.76 -3 0 1 true +small molecule DB01820 Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide 2.77 -5.8 8.12e-04 g/l 533.5723 153.11 143.01 55.98 12 7 4 2.53 -1.4 -2 3 0 +small molecule DB01821 L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide -1.9 -3.1 2.56e-01 g/l 318.3329 217.96 88.1 31.42 10 9 7 10.15 9.43 2 0 0 +small molecule DB01822 Dithiane Diol -0.44 -0.33 7.05e+01 g/l 152.235 40.46 37.27 14.2 0 2 2 13.48 -3.3 0 1 1 true +small molecule DB01823 Beta-D-Glucopyranose Spirohydantoin -2.3 -0.03 2.30e+02 g/l 248.1901 148.35 48.97 21.36 1 7 6 9.09 -3 0 2 1 +small molecule DB01824 (3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate 1.63 -4.9 7.53e-03 g/l 629.7425 152.37 171.92 68.05 13 8 5 11.4 7.69 2 6 0 +small molecule DB01825 2-Amino-8-Methylquinazolin-4(3h)-One 0.73 -2.2 1.12e+00 g/l 175.1873 67.48 50.8 17.68 0 4 2 10 1.55 0 2 1 true +small molecule DB01826 N-Butyl Isocyanide 2.16 -2.4 5.00e-01 g/l 83.1317 4.36 35.39 10.22 2 0 0 16.22 1 0 1 true +small molecule DB01827 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide 1.31 -2.9 3.09e-01 g/l 223.1244 52.32 42.47 15.8 2 2 1 10.49 -3 0 1 1 true +small molecule DB01828 Methylamine -1.1 1.07 3.67e+02 g/l 31.0571 26.02 9.92 3.86 0 1 1 10.08 1 0 1 true -0.57 10.6 +small molecule DB01829 Desulfo-Coenzyme A -0.63 -2.2 4.61e+00 g/l 735.4691 346.56 155.01 63.76 17 16 9 0.83 4.95 -4 3 0 +small molecule DB01830 {4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid 1.25 -4.8 1.01e-02 g/l 665.6082 225.58 166.34 67.14 11 10 7 1.27 -1.1 -3 4 0 +small molecule DB01831 Tryptophanyl-5'amp -0.62 -2.7 1.11e+00 g/l 533.4311 233.95 126.78 50.17 9 11 6 0.77 6.92 -1 5 0 +small molecule DB01832 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid -1.9 -0.78 2.99e+01 g/l 180.0957 91.67 36.83 14.7 4 5 2 1.85 -7.8 -2 0 1 true +small molecule DB01833 L-2-Amino-4-(Guanidinooxy)Butyric Acid -3.9 -1.8 2.77e+00 g/l 176.1738 134.45 61.24 17.02 5 7 5 2.1 10.34 1 0 1 true +small molecule DB01834 (9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene -1.3 -4.2 3.10e-02 g/l 501.552 179.05 127.88 49.61 11 8 6 1.8 9.31 -1 3 0 +small molecule DB01835 4r-Fluoro-N6-Ethanimidoyl-L-Lysine -3.2 -2.7 4.42e-01 g/l 205.2299 99.2 59.62 20.53 6 5 4 2.54 12.76 1 0 1 true +small molecule DB01836 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone 2.97 -4.2 3.43e-02 g/l 499.025 73.82 133.65 51.65 3 5 0 8.72 1 5 1 true +small molecule DB01837 O-Acetylserine -2.9 0.07 1.74e+02 g/l 147.1293 89.62 31.19 13.54 4 4 2 1.86 8.6 0 0 1 true +small molecule DB01838 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone 4.9 -4.3 1.96e-02 g/l 426.056 66.76 90.54 34.72 1 4 2 6.01 -5.4 -1 3 1 true +small molecule DB01839 1,2-Propanediol -1.1 1.1 9.52e+02 g/l 76.0944 40.46 18.97 8.01 1 2 2 14.47 -2.9 0 0 1 true -0.92 14.9 +small molecule DB01840 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate -1.9 -1.1 2.10e+01 g/l 242.1636 138.45 51.54 21.08 6 7 6 3.54 -2.4 -1 0 1 +small molecule DB01841 4,6-Dideoxyglucose -1.8 0.79 9.04e+02 g/l 148.1571 69.92 33.28 14.69 0 4 3 11.33 -3.3 0 1 1 true +small molecule DB01842 3'-Phosphate-Adenosine-5'-Diphosphate -1.1 -2 4.61e+00 g/l 507.181 279.13 95.81 38.71 8 14 7 0.82 4.94 -4 3 0 +small molecule DB01843 3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione -2.2 -0.09 2.12e+02 g/l 263.2047 165.58 53.45 22.8 1 8 6 9.63 1.85 0 2 1 +small molecule DB01844 Dimethylformamide -0.77 1 7.25e+02 g/l 73.0938 20.31 19.77 7.69 0 1 0 -0.65 0 0 1 true -1.01 +small molecule DB01845 N-Butylbenzene 4.34 -4.3 6.65e-03 g/l 134.2182 0 44.9 17 3 0 0 0 1 1 true 4.38 +small molecule DB01846 Oxidized Coenzyme A -0.87 -2.2 4.91e+00 g/l 783.534 366.79 164.52 68.16 19 17 10 0.83 4.95 -4 3 0 +small molecule DB01847 N-Carbamyl-D-Valine -0.63 -0.87 2.14e+01 g/l 160.1711 92.42 37.61 15.57 3 3 3 4.02 -2 -1 0 1 true +small molecule DB01848 Isocitrate Calcium Complex 0.21 -0.37 9.93e+01 g/l 231.194 121.13 34.5 17.11 6 7 3 2.72 -4.3 -3 0 1 true +small molecule DB01849 3,4-Dihydrouracil -1.3 -0.64 2.59e+01 g/l 114.1026 58.2 25.75 10.13 0 2 2 11.73 -7.6 0 1 1 true +small molecule DB01850 (2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid 0.71 -4.6 8.13e-03 g/l 331.4492 72.55 99.17 37.92 9 4 2 4.01 10.01 0 1 1 true +small molecule DB01851 Tetrabutylammonium Ion 3.54 -7.4 1.14e-05 g/l 242.4637 0 91.4 33.6 12 0 0 1 0 1 true +small molecule DB01852 Kaempherol 1.99 -3.2 1.78e-01 g/l 286.2363 107.22 74.88 27.59 1 6 4 6.44 -3.9 -1 3 1 true +small molecule DB01853 Bacteriochlorophyll A 3.45 -7.5 2.84e-05 g/l 911.504 104.36 266.36 110.77 22 4 0 4.19 -6.7 1 9 0 +small molecule DB01854 5-Bromonicotinamide 0.08 -1.1 1.67e+01 g/l 201.021 55.98 40.6 15.11 1 2 1 13.07 1.97 0 1 1 true +small molecule DB01855 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid -2.5 -0.01 1.70e+02 g/l 174.1977 72.8 41.87 17.67 2 5 3 3.11 7.43 0 1 1 true +small molecule DB01856 Pimelic Acid 0.51 -1.1 1.33e+01 g/l 160.1678 74.6 37.34 16.31 6 4 2 4.05 -2 0 1 true 0.61 4.51 (at 25 °C) +small molecule DB01857 Phosphoaspartate -1.9 -1.2 1.32e+01 g/l 213.0826 147.15 37.69 16.08 5 7 4 1.08 8.6 -2 0 1 true +small molecule DB01858 [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate 2.92 -5 4.46e-03 g/l 444.4992 113.18 117.71 46.28 12 4 3 11.9 1.86 0 3 1 true +small molecule DB01859 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate -0.88 -1.6 1.51e+01 g/l 601.2874 317.89 114.5 48.85 13 15 9 1.07 -0.59 -4 2 0 +small molecule DB01860 Cordycepin Triphosphate -0.68 -2.1 3.83e+00 g/l 491.1816 258.9 94.72 37.54 8 13 6 0.9 5 -3 3 0 +small molecule DB01861 Glucose-Uridine-C1,5'-Diphosphate -1.4 -1.6 1.50e+01 g/l 566.3018 291.54 106.46 46.81 9 14 9 1.73 -3.6 -2 3 0 +small molecule DB01862 1-(Isopropylthio)-Beta-Galactopyranside -1.1 -0.27 1.28e+02 g/l 238.301 90.15 56.06 24.41 3 5 4 12.48 -3 0 1 1 true -1.26 +small molecule DB01863 Inositol 1,3,4,5-Tetrakisphosphate -0.45 -1.6 1.15e+01 g/l 500.0755 307.5 79.27 33.89 8 14 10 0.33 -8 1 0 +small molecule DB01864 5'-Guanosine-Diphosphate-Monothiophosphate -0.24 -1.8 7.89e+00 g/l 539.246 277.74 105.23 41.63 8 13 8 0.91 1.46 -4 3 0 +small molecule DB01865 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide 2.42 -4 3.21e-02 g/l 320.3883 64.15 98.01 36.34 4 3 1 6.45 0 3 1 true +small molecule DB01866 RU79256 -0.26 -1.9 2.41e+00 g/l 216.211 91.67 47.35 18.73 3 5 2 -1.3 -2 1 1 true +small molecule DB01868 Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate -1.3 -2 3.71e+00 g/l 322.2747 166.1 94.5 30.41 10 6 3 1.87 8.14 -1 0 1 true +small molecule DB01870 1,4-Dithio-Alpha-D-Mannose -0.41 -1.4 8.09e+00 g/l 212.287 69.92 48.35 20.36 1 4 5 8.59 -3 0 1 1 true +small molecule DB01871 [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester 2.72 -5.5 1.55e-03 g/l 460.5216 104.73 127.97 48.92 12 4 3 12.54 -3.3 0 3 1 true +small molecule DB01872 Acetylgalactosamine-4-Sulfate -2 -0.85 4.29e+01 g/l 301.271 162.62 57.02 26.09 4 8 5 -1.9 -0.75 -1 1 1 true +small molecule DB01873 Epothilone D 4.54 -5.3 2.46e-03 g/l 491.683 96.72 136.04 55.11 2 5 2 14.09 2.73 0 2 1 +small molecule DB01874 Tropinone 0.44 0.59 5.41e+02 g/l 139.1949 20.31 39.34 15.35 0 2 0 18.02 8.88 1 2 1 true +small molecule DB01875 8-Azaxanthine -1.3 -1.6 3.64e+00 g/l 152.091 104.39 43.87 11.53 0 5 2 1.05 -2.2 -2 2 1 true +small molecule DB01876 Bis(5-Amidino-2-Benzimidazolyl)Methanone 0.87 -4.1 2.62e-02 g/l 344.3302 168.37 115.36 35.83 4 9 4 11.04 2 4 1 true +small molecule DB01877 N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide -0.31 -2.2 2.32e+00 g/l 345.371 117.2 91.15 33.55 5 7 3 8.71 3.92 0 2 1 true +small molecule DB01878 Benzophenone 3.03 -3.7 4.01e-02 g/l 182.2179 17.07 56.63 20.19 2 1 0 -7.5 0 2 1 true 3.18 +small molecule DB01879 (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid 3.6 -6.2 4.44e-04 g/l 662.686 184.45 166.16 66.65 10 9 3 2.38 -1.5 -2 5 1 +small molecule DB01880 3,4-Dihydroxycinnamic Acid 1.67 -2 1.61e+00 g/l 180.1574 77.76 47.02 17.34 2 4 3 3.64 -6.3 -1 1 1 true 1.15 4.62 (at 25 °C) +small molecule DB01881 2-Methylpentane-1,2,4-Triol -0.94 0.52 4.40e+02 g/l 134.1736 60.69 34.44 14.4 3 3 3 13.98 -2.6 0 0 1 true +small molecule DB01882 (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol -0.1 -1.4 9.28e+00 g/l 228.311 79.37 60.94 23.87 5 4 3 10.24 8.39 1 1 1 true +small molecule DB01883 N-(Sulfanylacetyl)Tyrosylprolylmethioninamide 1.31 -4.4 1.97e-02 g/l 482.617 141.83 125.56 49.33 11 5 5 9.17 -3.4 0 2 1 true +small molecule DB01884 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One 0.26 0.16 2.44e+02 g/l 170.252 46.33 48.65 19.78 2 2 1 8.51 1 1 1 true +small molecule DB01885 D-Galctopyranosyl-1-On -2.2 0.52 5.86e+02 g/l 178.14 107.22 34.78 15.58 1 5 4 11.62 -3 0 1 1 true +small molecule DB01887 Inhibitor BEA369 0.72 -3.6 1.48e-01 g/l 620.6894 166.81 163.43 65.66 14 9 6 12.16 -2.9 0 5 0 +small molecule DB01888 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide 3.03 -4.7 9.34e-03 g/l 471.619 117.65 142.5 53.04 6 7 3 17.55 10.45 1 4 1 true +small molecule DB01889 16,17-Androstene-3-Ol 5.13 -5.9 3.55e-04 g/l 274.4409 20.23 84.23 33.67 0 1 1 18.3 -1.4 0 4 1 true +small molecule DB01890 Deoxy-Bigchap -0.19 -3.4 3.61e-01 g/l 862.056 321.27 216.59 94.25 22 15 14 11.7 -3.5 0 4 0 +small molecule DB01891 Tl-3-093 1.87 -4.7 9.41e-03 g/l 455.5466 116.76 124.52 48.58 12 4 4 12.46 -2.8 0 2 1 true +small molecule DB01892 Hyperforin 6.32 -5.9 6.32e-04 g/l 536.785 71.44 166.68 64.09 11 4 1 6.32 -6.6 -1 2 0 9 hours +small molecule DB01893 N6-Benzyl Adenosine-5'-Diphosphate -0.15 -2.4 2.23e+00 g/l 517.3237 218.61 115.05 45.89 9 12 6 1.77 4.85 -2 4 0 +small molecule DB01894 5-N-Acetyl-Alpha-D-Neuraminic Acid -2.8 -0.13 2.27e+02 g/l 309.2699 176.78 63.78 28.09 5 9 7 3 -0.38 -1 1 1 +small molecule DB01895 Aspartyl-Adenosine-5'-Monophosphate -2.3 -2.2 2.59e+00 g/l 462.3086 255.46 97.11 40.01 9 13 6 0.77 7.49 -1 3 0 +small molecule DB01896 M-Aminophenylboronic Acid 0.21 -1.7 2.53e+00 g/l 136.944 66.48 35.3 14.43 1 3 3 8.79 3.12 0 1 1 true +small molecule DB01897 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride 1.76 -5.2 2.81e-03 g/l 466.495 105.68 151.03 48.48 4 5 2 10.01 -0.54 1 6 1 true +small molecule DB01898 2s,3r-2-Amino-3-Methylpentanedioic Acid -3.3 -0.63 3.81e+01 g/l 161.1558 100.62 35.76 14.98 4 5 3 2.02 9.6 -1 0 1 true +small molecule DB01899 Nd1-Phosphonohistidine -1.7 -2.2 1.79e+00 g/l 236.1424 139.92 49.1 19.8 4 6 5 0.56 8.98 -2 1 1 true +small molecule DB01900 Toluene 2.56 -2.3 5.08e-01 g/l 92.1384 0 31.1 10.97 0 0 0 0 1 1 true 2.73 +small molecule DB01901 Sucrose Octasulfate -1.9 -2.8 1.45e+00 g/l 982.802 536.49 148.71 73.07 21 27 8 -3.4 -8 2 0 +small molecule DB01902 1-Ethyl-Pyrrolidine-2,5-Dione -0.09 0.68 6.15e+02 g/l 127.1412 37.38 31.93 12.71 1 2 0 -6.7 0 1 1 true +small molecule DB01903 5-Bromo-2'-Deoxyuridine-5'-Monophosphate -0.9 -1.7 7.54e+00 g/l 387.078 145.63 69.54 28.95 4 7 4 1.23 -3.2 -2 2 1 true +small molecule DB01904 D-Xylitol -2.5 0.64 6.64e+02 g/l 152.1458 101.15 32.44 14.42 4 5 5 12.76 -3 0 0 1 true +small molecule DB01905 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine 0.69 -3.6 8.02e-02 g/l 283.3052 109.75 100.99 30.73 3 4 4 9.08 10.59 1 3 1 true +small molecule DB01906 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid 0.02 -2 2.83e+00 g/l 272.2196 140.04 81.81 25.66 2 8 3 3.9 -1.5 -1 3 1 true +small molecule DB01908 RU85493 2.01 -5.7 1.16e-03 g/l 637.6167 182.57 164.35 65.52 12 9 5 1.61 -1.4 -3 4 0 +small molecule DB01909 Alpha-Cyclodextrin (Cyclohexa-Amylose) -2.4 -0.09 7.92e+02 g/l 972.8436 474.9 194.48 90.36 6 30 18 11.56 -3.7 0 7 0 +small molecule DB01910 Adenosyl-Ornithine -3 -1.9 4.63e+00 g/l 381.387 208.65 92.68 37.63 7 11 6 1.95 10.18 1 3 0 +small molecule DB01911 N-Methylmesoporphyrin 4.96 -4.2 3.83e-02 g/l 580.7165 121.1 168.62 67.56 8 6 3 3.71 5.03 -2 5 0 +small molecule DB01912 2,2':6',2''-Terpyridine Platinum(Ii) 2.62 -2 4.14e+00 g/l 428.352 14.79 74.98 27.77 0 0 0 0 5 1 true +small molecule DB01913 Lipid Fragment 10.57 -8 3.67e-06 g/l 380.7335 0 125.87 55.82 21 0 0 0 0 0 +small molecule DB01914 D-Glucose in Linear Form -2.4 0.16 2.61e+02 g/l 180.1559 118.22 37.35 16.28 5 6 5 11.8 -3 0 0 1 true +small molecule DB01915 S-Hydroxycysteine -3.1 0.4 3.42e+02 g/l 137.158 83.55 30 12.41 3 4 3 1.87 8.69 0 0 1 true +small molecule DB01917 Putrescine -0.98 0.43 2.36e+02 g/l 88.1515 52.04 27.38 11.07 3 2 2 10.51 2 0 1 true -0.70 10.8 (at 20 °C) +small molecule DB01918 [Methyltelluro]Acetate -0.3 -0.28 1.16e+02 g/l 200.7 40.13 28.17 9.16 2 2 0 3.8 -1 0 1 true +small molecule DB01919 Pentanal 1.41 -0.76 1.48e+01 g/l 86.1323 17.07 25.55 10.32 3 1 0 15.59 -6.9 0 0 1 true +small molecule DB01920 1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose -0.58 -1.2 2.06e+01 g/l 301.2494 145.2 67.51 27.09 4 8 4 12.2 -3 0 2 1 true +small molecule DB01921 Xylose-Derived Lactam Oxime -2.4 -0.33 7.67e+01 g/l 162.1439 105.31 34.59 14.37 0 6 5 9.74 1.48 0 1 1 true +small molecule DB01922 Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam -3 -0.43 1.94e+02 g/l 516.4511 283.84 105.38 48.52 7 17 12 9.33 -3.6 0 3 0 +small molecule DB01923 L-Xylulose 5-Phosphate -1.8 -0.82 3.26e+01 g/l 216.1263 127.45 41.77 18.01 5 6 5 1.49 -3 -2 0 1 true +small molecule DB01924 Benzhydroxamic Acid 0.17 -1.5 4.57e+00 g/l 137.136 49.33 36.9 13.33 1 2 2 9.65 -5.1 0 1 1 true 0.26 +small molecule DB01925 2'-Chloro-Biphenyl-2,3-Diol 3.23 -3.3 1.05e-01 g/l 220.652 40.46 59.96 21.64 1 2 2 9.03 -6.3 0 2 1 true +small molecule DB01926 Carboxymycobactin S 2.64 -3.9 1.03e-01 g/l 801.661 207.02 186.43 78.1 8 13 4 4.88 7.08 0 6 0 +small molecule DB01927 Duroquinone 1.92 -2 1.69e+00 g/l 164.2011 34.14 48.46 17.93 0 2 0 -7.4 0 1 1 true 2.23 +small molecule DB01928 Huperaine A 1.78 -3.2 1.66e-01 g/l 242.3162 55.12 75.79 26.87 0 2 2 11.11 9.09 1 3 1 true +small molecule DB01929 5-Chloryl-2,4,6-Quinazolinetriamine -0.3 -2.2 1.37e+00 g/l 241.634 137.98 60.85 21.34 1 7 3 17.16 4.98 0 2 1 true +small molecule DB01930 2,4-Dihydroxy-3,3-Dimethyl-Butyrate -0.34 0.46 4.73e+02 g/l 147.1491 80.59 44.85 13.98 3 4 2 3.96 -2.8 -1 0 1 true +small molecule DB01931 Dcka, 5,7-Dichlorokynurenic Acid 3.63 -3.2 1.56e-01 g/l 258.058 70.42 58.45 22.69 1 4 2 3.82 0.59 -1 2 1 true +small molecule DB01932 5-Methylpyrrole 1.11 0.53 2.76e+02 g/l 80.1078 12.89 24.6 8.85 0 1 0 6.01 0 1 1 true +small molecule DB01933 7-Hydroxystaurosporine 2.42 -3.8 7.89e-02 g/l 482.5304 89.68 133.4 52.28 2 5 3 10.9 9.52 1 8 1 true +small molecule DB01934 N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methylglycinamide 2.92 -5 8.15e-03 g/l 824.9594 255.01 216.78 88.17 18 11 8 3.54 -2.8 -1 3 0 +small molecule DB01935 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid 1.75 -2.8 4.12e-01 g/l 253.317 66.4 67.22 25.67 6 3 3 4.11 -5.4 -1 1 1 true +small molecule DB01936 Ribose -2.6 0.85 1.07e+03 g/l 150.1299 90.15 29.96 13.68 1 5 4 11.31 -3 0 1 1 true -2.32 +small molecule DB01937 Guanosine-2'-Monophosphate -1.9 -2 3.56e+00 g/l 363.2206 201.75 75.49 30.33 4 10 6 0.63 1.7 -2 3 0 +small molecule DB01938 L-Histidine Beta Naphthylamide 1.1 -3.4 1.04e-01 g/l 280.3244 83.8 82.79 30.46 4 3 3 12.75 8.01 1 3 1 true +small molecule DB01939 5-Amidino-Benzimidazole -0.58 -2 1.86e+00 g/l 161.1839 80.29 57.44 16.75 1 2 3 11.77 10.92 1 2 1 true +small molecule DB01940 Balanol Analog 2 3.06 -5.1 3.95e-03 g/l 474.5051 124.96 130.29 48.92 7 6 4 7.98 9.65 1 4 1 true +small molecule DB01941 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid 6.15 -6.1 3.02e-04 g/l 363.4926 50.19 118.81 42.12 3 3 1 3.93 2.53 -1 4 1 +small molecule DB01942 Formic Acid -0.47 1.02 4.77e+02 g/l 46.0254 37.3 8.15 3.37 0 2 1 4.27 -1 0 1 true -0.54 3.75 (at 25 °C) +small molecule DB01944 (S)-blebbistatin 2 -3.2 1.98e-01 g/l 292.3318 52.9 87.25 31.73 1 4 1 11.54 2.73 0 4 1 true +small molecule DB01945 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate -0.4 -1 4.07e+01 g/l 339.1959 208.11 97.63 28.27 5 9 4 1.26 0.081 -2 2 1 true +small molecule DB01946 3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione 3.25 -4.1 3.18e-02 g/l 398.4571 82.05 117.04 43.94 5 3 2 9.61 10.41 1 5 1 true +small molecule DB01947 RU78262 0.04 -1.7 4.44e+00 g/l 202.1012 83.83 45.5 16.33 3 4 2 1.75 -7.3 -2 1 1 true +small molecule DB01948 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One 5.52 -6.6 1.22e-04 g/l 487.368 32.34 127.68 48.3 3 2 1 19.58 10.04 1 5 1 +small molecule DB01949 2-Amino-N,3,3-Trimethylbutanamide 0.04 -0.29 7.33e+01 g/l 144.2147 55.12 40.61 16.49 2 2 2 16.28 8.24 1 0 1 true +small molecule DB01950 N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea 2.05 -4.4 1.19e-02 g/l 308.313 109.07 76.74 29.9 5 5 2 10.45 -4.2 0 2 1 true +small molecule DB01951 Gpi-1046 2.29 -3 3.32e-01 g/l 360.4473 76.57 97.86 39.48 9 4 0 4.93 0 2 1 true +small molecule DB01952 1,N6-Ethenoadenine 0.11 -0.84 2.32e+01 g/l 158.1402 55.97 43.73 14.66 0 4 0 4.65 0 3 1 true +small molecule DB01953 Inhibitor of P38 Kinase 3.9 -4.4 8.69e-03 g/l 222.2851 28.68 69.33 25.21 3 1 1 17.28 5.67 0 3 1 true +small molecule DB01954 4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone 2.51 -3.6 6.72e-02 g/l 275.3428 47.56 76.16 30.02 4 3 1 14.28 -1.3 0 3 1 true +small molecule DB01955 1,4-Butanediol -0.63 0.87 6.75e+02 g/l 90.121 40.46 24.06 10.16 3 2 2 15.67 -2.4 0 0 1 true -0.83 14.5 (at 25 °C) +small molecule DB01956 2-Aminoethanesulfonic Acid -2.2 -0.08 1.05e+02 g/l 125.147 80.39 24.61 10.82 2 4 2 -1.5 9.34 0 0 1 true +small molecule DB01957 3-Chlorophenol 2.35 -0.94 1.46e+01 g/l 128.556 20.23 32.84 12 0 1 1 8.79 -6.3 0 1 1 true 2.50 9.12 +small molecule DB01958 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine 4.47 -5.1 2.78e-03 g/l 324.443 77.82 99.81 35.96 3 4 2 16.67 6.58 0 3 1 true +small molecule DB01959 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 2.5 -3.4 1.06e-01 g/l 289.2866 89.94 78.26 29.69 5 4 0 1.99 0 2 1 true +small molecule DB01960 7n-Methyl-8-Hydroguanosine-5'-Diphosphate -1.7 -1.8 7.91e+00 g/l 459.243 236.94 101.13 38.22 6 13 7 1.77 4.27 -2 3 0 +small molecule DB01961 Cytidine-3'-Monophosphate -2 -1.3 1.76e+01 g/l 323.1965 175.14 65.42 26.77 4 9 5 0.89 -0.63 -2 2 1 true +small molecule DB01962 Phosphonotyrosine -0.76 -2.1 1.93e+00 g/l 261.1684 130.08 57.97 22.7 5 6 4 1.38 9.46 -2 1 1 true +small molecule DB01963 Phenylethane Boronic Acid 1.42 -1.9 1.82e+00 g/l 149.983 40.46 40.21 16.91 3 2 2 0 1 1 true +small molecule DB01964 AL5424 0.49 -2.9 5.19e-01 g/l 390.455 127 86.35 36.82 3 6 2 8.14 -3.6 0 3 1 true +small molecule DB01965 2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate -0.36 -1.8 8.34e+00 g/l 467.1569 241.49 85.62 35.18 8 11 7 0.58 -3.2 -4 2 0 +small molecule DB01966 Di-Stearoyl-3-Sn-Phosphatidylethanolamine 8.91 -7.1 5.43e-05 g/l 748.0654 134.38 209.41 94.7 43 5 2 1.87 10 0 0 0 +small molecule DB01967 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide 2.3 -3.1 2.88e-01 g/l 403.538 71.41 111.39 44.87 5 4 1 11.91 3.76 0 4 1 true +small molecule DB01968 2-Thioethenamine 0.26 -0.63 1.77e+01 g/l 75.133 26.02 21.81 7.73 0 1 2 9.69 5.7 0 0 1 true +small molecule DB01969 Trifluoroacetonyl Coenzyme A 0.21 -2.3 4.21e+00 g/l 877.569 363.63 178.18 74.01 22 17 9 0.83 4.95 -4 3 0 +small molecule DB01970 Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide 0.31 -1.6 9.98e+00 g/l 365.4623 141.69 92.93 40.77 15 7 6 12.65 0.22 0 0 0 +small molecule DB01971 trans-urocanic acid 0.22 -0.51 4.25e+01 g/l 138.124 65.98 35.57 13.1 2 3 2 3.85 6.13 -1 1 1 true +small molecule DB01972 Guanosine-5'-Monophosphate -2 -2 3.56e+00 g/l 363.2206 201.75 75.49 30.65 4 10 6 1.05 1.73 -2 3 0 +small molecule DB01973 O-Benzylsulfonyl-Serine -1.4 -2 2.30e+00 g/l 259.279 106.69 59.53 24.47 6 5 2 1.53 8.57 0 1 1 true +small molecule DB01974 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid -4.1 -1.4 1.12e+01 g/l 263.271 147.9 70.27 24.82 6 8 5 1.02 9.16 0 1 1 true +small molecule DB01975 AMPCPR -2 -2.1 4.24e+00 g/l 557.3429 282.29 113.48 47.67 9 15 8 0.81 4.99 -2 4 0 +small molecule DB01976 Aminoanthracene 3.62 -4.5 5.45e-03 g/l 193.2438 26.02 63.66 22.01 0 1 1 4.07 0 3 1 true +small molecule DB01977 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine 2.46 -4.3 1.29e-02 g/l 289.3312 78.97 99.71 32.28 3 3 3 12.14 11.22 1 3 1 true +small molecule DB01978 7,9-Dimethylguanine -2.6 -1.9 2.44e+00 g/l 180.1872 80.84 48.62 18.01 0 4 2 9.82 1.16 1 2 1 true +small molecule DB01979 Methyl alpha-D-mannoside -2.5 0.65 8.62e+02 g/l 194.1825 99.38 40.67 18.18 2 6 4 12.21 -3 0 1 1 true +small molecule DB01980 Para-Iodo-D-Phenylalanine Hydroxamic Acid 1.17 -3.1 2.56e-01 g/l 306.1003 75.35 62.07 24.22 3 3 3 8.8 7.56 1 1 1 true +small molecule DB01981 3,6-Anhydro-D-Galactose-2-Sulfate -2 -0.36 1.05e+02 g/l 242.204 122.52 42.41 19.69 2 7 3 -2.1 -3.7 -1 2 1 true +small molecule DB01982 D-Mannuronic Acid -2.3 0.18 2.95e+02 g/l 194.1394 127.45 35.79 16.11 1 7 5 3.21 -3.7 -1 1 1 true +small molecule DB01983 2(S)-Amino-6-Boronohexanoic Acid -2.9 -1.9 2.83e+00 g/l 191.998 124.01 40.88 19.64 6 6 5 1.9 9.53 -1 0 1 true +small molecule DB01984 4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid 1.28 -5 7.35e-03 g/l 771.9001 279.2 208.98 82.36 23 12 9 3.27 11.93 -1 3 0 +small molecule DB01985 N-Alpha-L-Acetyl-Arginine -1.7 -2.5 7.67e-01 g/l 216.2376 128.3 63.37 22.04 6 6 5 3.68 12.24 0 0 1 true +small molecule DB01986 3-Fluoro-2-Methyl-Aniline 1.63 -1 1.17e+01 g/l 125.1435 26.02 36.02 12.4 0 1 1 3.29 0 1 1 true +small molecule DB01987 Thiamin Diphosphate -1.2 -3.1 3.72e-01 g/l 424.306 171.8 94.02 35.85 8 8 3 1.78 5.53 -1 2 1 true +small molecule DB01988 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine 4.75 -5.5 1.57e-03 g/l 457.5689 53.94 142.49 52.08 5 5 1 8.87 1 6 1 +small molecule DB01989 Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome 0.07 -5.5 2.78e-03 g/l 743.8066 211.32 203.14 75.58 19 7 5 3.02 10.2 0 4 0 +small molecule DB01990 Cholesterol-Sulfate 3.27 -6.8 7.48e-05 g/l 466.717 63.6 130.61 55.98 7 3 1 -1.4 -1 4 1 +small molecule DB01991 Tu-514 3.77 -4.1 3.49e-02 g/l 431.5634 125.32 112.46 49.97 17 6 4 8.9 -3 0 1 1 true +small molecule DB01992 Coenzyme A -0.61 -2.2 4.64e+00 g/l 767.534 346.56 162.74 67.1 18 16 10 0.83 4.95 -4 3 0 +small molecule DB01993 N-(5'-Phosphopyridoxyl)-D-Alanine -1.7 -2.3 1.48e+00 g/l 320.2356 149.21 71.99 28.92 7 8 5 1.03 9.86 -2 1 1 true +small molecule DB01994 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol 0.85 -3.1 1.99e-01 g/l 229.2379 75.34 65.31 23.92 3 5 2 15.33 0.59 0 3 1 true +small molecule DB01995 5-Methylcytidine-5'-Monophosphate -1.8 -1.3 1.53e+01 g/l 337.2231 175.14 69.77 29.01 4 9 5 1.24 -0.22 -2 2 1 true +small molecule DB01996 3-Methylpyridine 1.11 0.33 1.97e+02 g/l 93.1265 12.89 28.94 10.31 0 1 0 5.63 0 1 1 true 1.20 5.63 (at 25 °C) +small molecule DB01997 3-Bromo-7-Nitroindazole 2.39 -2.5 7.57e-01 g/l 241.022 71.6 51.29 17.55 1 4 0 -1.1 0 2 1 true +small molecule DB01998 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol -0.81 -1.5 1.50e+01 g/l 454.5091 189.53 105.59 47.33 12 11 8 11.85 -2.7 0 2 0 +small molecule DB01999 5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine 4.67 -5.1 7.23e-03 g/l 939.01 311.44 239.98 101.1 8 14 10 14.35 4.75 0 9 0 +small molecule DB02000 Gamma-Phenyl-Butyric Acid 2.29 -2.5 5.13e-01 g/l 164.2011 37.3 46.57 17.99 4 2 1 4.81 -1 1 1 true +small molecule DB02001 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine 3.21 -3.7 6.75e-02 g/l 353.441 90.29 104.65 37.64 3 6 2 16.67 6.59 0 4 1 true +small molecule DB02002 2-Aminoprop-2-Enamide -1.2 0.45 2.43e+02 g/l 86.0925 69.11 22.74 8.13 1 2 2 16.27 3.2 0 0 1 true +small molecule DB02003 Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) 2.64 480.51 37.54 120.37 42.28 1 1 0 4.27 2 7 1 true +small molecule DB02004 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine 3.9 -4.5 1.23e-02 g/l 405.278 96.28 118.92 41.44 5 6 2 19.77 8.8 1 3 1 true +small molecule DB02005 2-Oxo-3-Pentenoic Acid 0.77 -0.76 1.98e+01 g/l 114.0993 54.37 28.31 10.63 2 3 1 3.22 -9.7 -1 0 1 true +small molecule DB02006 Br-Coeleneterazine 4.26 -4.7 9.62e-03 g/l 520.375 94.39 131.38 50.86 6 6 3 9.5 4.21 0 5 0 +small molecule DB02007 Alpha-D-Glucose-6-Phosphate -2.1 -0.92 3.14e+01 g/l 260.1358 156.91 46.8 20.86 3 8 6 1.22 -3.6 -2 1 1 +small molecule DB02008 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine 3.63 -4.2 2.77e-02 g/l 463.504 98.4 127.66 48.18 8 4 2 7.86 -0.69 0 4 1 true +small molecule DB02009 L-756,423 4.3 -4.3 3.09e-02 g/l 652.8222 118.28 186.77 72.74 12 6 4 13.19 7.88 1 6 0 +small molecule DB02010 Staurosporine 3.14 -4 4.39e-02 g/l 466.531 69.45 132.37 51.38 2 4 2 14.14 9.55 1 8 1 true +small molecule DB02011 N-(Phosphonoacetyl)-L-Ornithine -2.5 -1.6 5.85e+00 g/l 254.1776 149.95 53.64 22.61 7 7 5 1.48 9.28 -1 0 1 true +small molecule DB02013 Monoazido-Mu-Oxo-Diiron 1.79 169.71 38.66 12.22 7.93 2 3 0 -4.6 0 0 1 true +small molecule DB02014 Compound 9 4.29 -4.1 3.37e-02 g/l 413.3526 119.09 105.01 40.09 8 6 2 3.9 -3.6 -1 3 1 true +small molecule DB02015 Dihydrofolic Acid -0.93 -3.5 1.41e-01 g/l 443.4133 207.6 120.99 43.88 9 12 7 3.38 3.23 -2 3 0 +small molecule DB02016 R048-8071 5.57 -6.5 1.55e-04 g/l 448.368 29.54 116.83 46.06 12 3 0 9.42 1 2 0 +small molecule DB02017 Imidazole-Derived Cellobiose -2.7 -0.97 3.86e+01 g/l 362.3325 177.89 78.13 34.12 4 10 7 11.98 5.56 0 3 1 +small molecule DB02018 Amido Phenyl Pyruvic Acid 0.58 -2.8 3.09e-01 g/l 206.198 104.24 64.38 19.85 4 5 3 3.11 11.49 0 1 1 true +small molecule DB02019 Acetyl Dithranol 2.81 -3.5 9.48e-02 g/l 284.2635 94.83 75.58 28.29 2 5 3 3.41 -4.4 -1 3 1 true +small molecule DB02020 Alrestatin 1.95 -3.6 6.14e-02 g/l 255.2256 74.68 66.75 24.58 2 4 1 3.45 -6.6 -1 3 1 true +small molecule DB02021 Fidarestat 0.08 -2 2.66e+00 g/l 279.2239 110.52 62.6 24.11 1 4 3 9.15 -4.9 0 3 1 true +small molecule DB02022 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine -0.26 -1.1 1.20e+01 g/l 139.1552 72.03 39.18 14.2 1 4 2 14.41 6.17 0 1 1 true +small molecule DB02023 8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate -1.8 -1.7 6.61e+00 g/l 363.2206 196.04 83.77 30.62 4 9 6 1.22 3.29 -2 3 1 +small molecule DB02024 3-phenylpropionic acid 1.84 -1.9 1.70e+00 g/l 150.1745 37.3 41.97 15.94 3 2 1 4.73 -1 1 1 true 1.84 4.66 (at 18 °C) +small molecule DB02025 L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine -1.7 -2.9 4.78e-01 g/l 363.43 158.82 87.21 37.03 11 7 6 1.94 9.15 -1 0 0 +small molecule DB02026 Furo[2,3d]Pyrimidine Antifolate 0.37 -3 4.25e-01 g/l 442.4253 197.9 115.56 44.31 9 10 5 3.22 4.48 -2 3 1 true +small molecule DB02027 N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine -1.4 -2.9 3.38e-01 g/l 247.298 157.8 75.42 25.98 9 8 6 10.3 9.72 2 0 1 +small molecule DB02028 L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate -0.82 -1.5 1.43e+01 g/l 492.1582 287.27 84.21 36.8 10 13 9 0.62 -3.7 -5 1 0 +small molecule DB02029 N-Cyclohexyl-N'-(4-Iodophenyl)Urea 3.89 -4.2 2.14e-02 g/l 344.1914 41.13 78.87 30.63 2 1 2 13.51 -2.4 0 2 1 true +small molecule DB02030 Alpha-Ribazole-5'-Phosphate -0.32 -2.4 1.53e+00 g/l 358.2836 134.27 82.52 33.82 4 7 4 1.22 5.81 -2 3 1 true +small molecule DB02031 (6s)-5,6,7,8-Tetrahydrofolate -1.5 -3.2 2.88e-01 g/l 445.4292 207.27 121.59 43.98 9 11 8 3.2 4.62 -2 3 0 +small molecule DB02032 1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid 1.02 -1.7 4.52e+00 g/l 217.285 57.61 54.63 22.09 3 3 2 4.02 -1.2 -1 1 1 true +small molecule DB02033 N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide 4.71 -5.4 1.73e-03 g/l 479.588 92.7 132.4 51.66 5 4 2 6.89 -6.3 -1 5 1 +small molecule DB02034 Swainsonine -1.5 0.88 1.32e+03 g/l 173.2096 63.93 43.12 18.07 0 4 3 13.28 9.47 1 2 1 true +small molecule DB02035 1-Hexadecylsulfonyl Fluoride 7.07 -6 3.16e-04 g/l 308.495 34.14 84.68 38.22 15 2 0 0 0 0 +small molecule DB02036 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide 0.53 -2.6 6.23e-01 g/l 238.263 78.43 61.38 22.66 2 3 3 8.89 -5.5 0 2 1 true +small molecule DB02037 2,4-Diamino-4,6-Dihydroxypyrimidine -1.2 -0.58 3.78e+01 g/l 142.116 118.28 36.66 12.33 0 6 4 12.91 0.41 0 1 1 true +small molecule DB02038 D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate -1.4 -2.2 2.21e+00 g/l 333.2344 150.24 73.34 29.33 6 8 5 1.74 7.99 -2 2 1 true +small molecule DB02039 S-Acetyl-Cysteine -2.3 -0.85 2.32e+01 g/l 163.195 80.39 37.69 15.44 4 4 2 1.89 8.29 0 0 1 true +small molecule DB02041 4-Aminophthalhydrazide -0.39 -1.9 2.43e+00 g/l 177.1601 84.22 47.32 16.46 0 3 3 13.75 2.15 0 2 1 true +small molecule DB02042 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol -0.42 -1.8 4.22e+00 g/l 252.3047 66.38 63.48 29.33 14 6 1 15.12 -2.7 0 0 1 true +small molecule DB02043 1,2-Dipalmitoyl-Phosphatidyl-Glycerole 7.8 -6.7 1.41e-04 g/l 722.9699 148.82 195.31 88.52 40 6 3 1.89 -3 -1 0 0 +small molecule DB02044 N-(3-(Aminomethyl)Benzyl)Acetamidine 0.35 -2.4 7.24e-01 g/l 177.2462 61.9 64.92 20.49 3 3 3 12.16 2 1 1 true +small molecule DB02045 Amylamine 1.39 -0.69 1.80e+01 g/l 87.1634 26.02 28.39 11.68 3 1 1 10.21 1 0 1 true 1.49 10.6 (at 25 °C) +small molecule DB02046 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid 1.57 -3.8 6.88e-02 g/l 447.4214 144.66 114.37 43.97 9 5 5 1.49 -3.4 -1 3 1 true +small molecule DB02047 2-(1,1'-Biphenyl-4-Yl)Propanoic Acid 3.38 -3.9 2.85e-02 g/l 226.2705 37.3 67.08 25.22 3 2 1 4.71 -1 2 1 true +small molecule DB02048 1,2,4-Triazole-Carboxamidine -0.3 -1 1.35e+01 g/l 112.1132 82.32 50.88 10.24 0 3 2 8.93 1 1 1 true +small molecule DB02049 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide 2.36 -4.5 1.24e-02 g/l 425.883 101.93 103.59 40.75 6 5 2 8.89 -4.1 0 3 1 true +small molecule DB02051 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester 4.61 -6.7 1.18e-04 g/l 645.722 156.62 172.29 66.67 17 6 2 13.11 -3.6 0 4 0 +small molecule DB02052 Indirubin-3'-Monoxime 2.18 -3.4 1.17e-01 g/l 277.2774 73.72 82.82 28.92 0 4 3 8.31 1.51 0 4 1 true +small molecule DB02053 Ribose-5-Phosphate -2.1 -0.91 2.85e+01 g/l 232.1257 147.68 43.31 19.12 6 7 6 1.49 -3 -2 0 1 +small molecule DB02054 Gabaculine 0.93 -1.3 6.36e+00 g/l 137.136 63.32 38.01 13.41 1 3 2 4.81 3.27 -1 1 1 true +small molecule DB02055 N-Butyl-Benzenesulfonamide 1.83 -2.7 4.60e-01 g/l 213.297 46.17 56.99 22.66 4 2 1 10.19 0 1 1 true +small molecule DB02056 (5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid 3.12 -3.6 8.60e-02 g/l 352.4651 94.83 99.44 40.78 12 5 3 4.4 -1.6 -1 1 1 true +small molecule DB02057 AMPA -2.5 -0.88 2.45e+01 g/l 186.1653 109.58 44 17.1 3 5 3 1.56 8.9 -1 1 1 true +small molecule DB02058 SU4984 2.29 -3.5 1.05e-01 g/l 335.3996 52.65 99.11 37.1 3 3 1 13.3 3.33 0 4 1 true +small molecule DB02059 Adenosine-5-Diphosphoribose -1.8 -2.2 3.61e+00 g/l 559.3157 291.52 111.12 46.29 9 15 8 1.86 5 -2 4 0 +small molecule DB02060 Cyclohexanone 1.03 -0.7 1.96e+01 g/l 98.143 17.07 28.25 11.15 0 1 0 -7.3 0 1 1 true 0.81 11.3 +small molecule DB02061 Cellobiose -3 0.23 5.86e+02 g/l 342.2965 189.53 68.34 31.19 4 11 8 11.25 -3 0 2 0 +small molecule DB02062 N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine 0.22 -4.7 8.35e-03 g/l 418.4232 129.72 110.95 42.61 9 6 4 -0.036 9.56 -1 2 1 true +small molecule DB02063 CRA_16847 1.12 -4.3 2.91e-02 g/l 444.216 180.71 155.95 40.06 6 8 2 3.09 10.74 -2 3 1 true +small molecule DB02065 4-Deoxylactose -3.1 0.23 5.50e+02 g/l 326.2971 169.3 67.24 30.96 4 10 7 11.27 -2.9 0 2 1 +small molecule DB02066 N7-Methyl-Formycin A -0.97 -1.7 6.09e+00 g/l 280.26 133.51 69.01 27.03 3 9 4 12.58 0.85 0 3 1 true +small molecule DB02067 Triglu-5-Formyl-Tetrahydrofolate -1.8 -3.3 3.68e-01 g/l 731.6673 348.35 182.84 70.48 19 17 11 2.34 4.44 -4 3 0 +small molecule DB02068 Delta-Amino Valeric Acid -2.4 -1.2 1.03e+01 g/l 118.1543 64.94 41.35 12.99 4 2 2 4.65 10.21 0 0 1 true +small molecule DB02069 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide 1.5 -4 2.78e-02 g/l 308.328 89.26 77.02 29.83 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB02070 L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid -1.9 -2.1 1.67e+00 g/l 208.2139 106.41 55.05 20.59 4 5 3 1.19 8.96 0 1 1 true +small molecule DB02071 WAY-151693 2.43 -4.5 1.24e-02 g/l 427.474 108.83 112.59 42.25 6 6 2 9.5 4.81 0 3 1 true +small molecule DB02072 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid 0.68 -3.7 5.30e-02 g/l 287.312 103.7 67.03 26.65 3 5 3 1.98 -7.4 -2 2 1 true +small molecule DB02073 Biliverdine Ix Alpha 3.45 -4.7 1.28e-02 g/l 581.6383 158.05 167.45 63.38 11 8 4 3.65 6.04 -2 4 0 +small molecule DB02074 Butenoic Acid 0.94 0.07 1.01e+02 g/l 86.0892 37.3 22.96 8.44 1 2 1 4.9 -1 0 1 true 4.17 (at 18 °C) +small molecule DB02075 (1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate -1.9 -1.8 5.19e+00 g/l 345.2252 177.89 72.38 30.21 4 9 6 1.5 8.68 -1 3 1 +small molecule DB02076 6-Phosphogluconic Acid -2.3 -1.1 2.07e+01 g/l 276.1352 184.98 49.14 21.55 7 9 7 1.49 -3.5 -3 0 1 +small molecule DB02077 L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide -2 -3 2.97e-01 g/l 330.3436 203.97 90.57 32.54 8 9 7 10.06 8.96 2 1 0 +small molecule DB02078 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane -0.09 -1 1.67e+01 g/l 178.2261 36.92 46.14 20.81 9 4 0 -3.5 0 0 1 true +small molecule DB02079 (Aminooxy)Acetic Acid -0.79 0.76 5.26e+02 g/l 91.066 72.55 18.42 7.61 2 4 2 3.16 4.52 -1 0 1 true +small molecule DB02080 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene 4.81 -6.2 2.07e-04 g/l 352.5081 36.92 102.54 43.33 13 4 0 -3.6 0 1 1 true +small molecule DB02081 Bis-Benzamidine 2.9 -4.8 5.80e-03 g/l 376.4946 116.81 134.73 41.18 6 5 4 11.8 2 3 1 true +small molecule DB02082 Phosphoaminophosphonic Acid Guanylate Ester -0.88 -1.8 8.90e+00 g/l 522.1957 297.61 99.19 40.21 8 14 9 0.31 1.79 -4 3 0 +small molecule DB02083 Dimethylglycine -1.7 0.96 9.39e+02 g/l 103.1198 40.54 26.07 10.47 2 3 1 1.88 9.69 0 0 1 true -2.91 2.04 +small molecule DB02084 CRA_17312 1.23 -5.3 3.09e-03 g/l 471.4416 189.94 179.92 48.6 8 9 2 3.89 10.74 -1 4 1 true +small molecule DB02085 1-Aminocyclopropanecarboxylic Acid -3 0.64 4.37e+02 g/l 101.1039 63.32 23.25 9.6 1 3 2 2.2 9.35 0 1 1 true -2.78 2.73 +small molecule DB02086 (3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium 6.52 -6.2 2.87e-04 g/l 415.336 40.46 105.86 40.54 4 2 2 8.04 -6.4 1 4 1 +small molecule DB02087 3,5-Difluorobenzenesulfonamide 1.01 -1.9 2.18e+00 g/l 193.171 60.16 38.65 14.87 1 2 1 8.59 0 1 1 true +small molecule DB02088 Norleucine Phosphonate -0.31 -0.72 3.17e+01 g/l 167.1433 83.55 38.92 15.96 4 4 3 -0.24 10.24 -1 0 1 true +small molecule DB02089 CP-526423 3.67 -5.3 2.63e-03 g/l 503.378 108.24 131.72 54.21 11 4 4 11.95 -1.3 0 4 0 +small molecule DB02090 A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor 0.76 -2 4.58e+00 g/l 415.5243 128.2 108.5 44.53 12 6 4 8.86 0.079 0 1 1 true +small molecule DB02091 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine 1.6 -2.9 2.59e-01 g/l 206.267 64.69 56.16 21.53 1 4 1 16.36 3.26 0 2 1 true +small molecule DB02092 Cholesteryl Linoleate 10.5 -8.1 5.79e-06 g/l 649.0837 26.3 205.64 85.76 21 1 0 -7 0 4 0 +small molecule DB02093 5-Phospho-D-Arabinohydroxamic Acid -2.3 -1.3 1.37e+01 g/l 261.1238 176.78 46.77 20.29 6 8 7 1.49 -3.5 -2 0 1 +small molecule DB02094 N-2-Thiophen-2-Yl-Acetamide Boronic Acid 0.23 -3 2.21e-01 g/l 199.035 69.56 44.83 19.72 4 3 3 15.07 -2.9 0 1 1 true +small molecule DB02095 Isatin 0.89 -1.7 2.77e+00 g/l 147.1308 46.17 40.48 13.8 0 2 1 8.93 -5.6 0 2 1 true 0.83 +small molecule DB02096 FR221647 0.86 -2.6 6.44e-01 g/l 259.3037 81.14 72.55 27.66 6 3 2 13.9 3.53 0 2 1 true +small molecule DB02097 Cytidine -2.2 -0.74 4.38e+01 g/l 243.2166 128.61 54.54 22.38 2 7 4 12.55 -0.55 0 2 1 true +small molecule DB02098 Adenosine-2'-5'-Diphosphate -1.6 -2.1 3.29e+00 g/l 427.2011 232.6 84.94 34.02 6 12 6 0.58 4.89 -4 3 0 +small molecule DB02099 S-azabisabolene 0.38 -5 2.28e-03 g/l 208.3629 4.44 81.29 27.33 4 0 1 10.62 1 1 1 true +small molecule DB02100 Methyl alpha-galactoside -2.5 0.65 8.62e+02 g/l 194.1825 99.38 40.67 18.07 2 6 4 12.21 -3 0 1 1 true +small molecule DB02101 Fidarestat(Stereoisomer) 0.08 -2 2.66e+00 g/l 279.2239 110.52 62.6 24.11 1 4 3 9.15 -4.9 0 3 1 true +small molecule DB02102 DMP450 2.9 -4 4.77e-02 g/l 538.6798 119.21 161.2 58.61 8 7 5 11.9 6.72 0 5 1 +small molecule DB02103 2-Chlorodideoxyadenosine 0.35 -1.9 3.69e+00 g/l 269.688 99.08 66.39 25.87 2 6 2 14.67 1.33 0 3 1 true +small molecule DB02104 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine 2.2 -3.3 1.88e-01 g/l 384.4323 121.64 111.35 41.4 6 9 2 16.06 3.89 0 3 1 true +small molecule DB02105 3,5-Dinitrocatechol 1.71 -2.5 6.05e-01 g/l 200.1058 132.1 44.67 15.39 2 6 2 4.38 -6.5 -1 1 1 true +small molecule DB02106 [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid 3.82 -4.8 8.16e-03 g/l 553.24 102.18 125.88 49.37 9 5 5 8.69 9.73 1 3 1 +small molecule DB02107 Leucine - Reduced Carbonyl 1.59 -1 9.83e+00 g/l 101.19 26.02 32.76 13.34 2 1 1 10.42 1 0 1 true +small molecule DB02108 2-Aminoethanimidic Acid -2.1 -0.71 1.14e+01 g/l 58.0824 49.87 27.55 6.29 1 2 2 10.13 1 0 1 true +small molecule DB02109 Hadacidin -0.97 -0.38 5.00e+01 g/l 119.0761 77.84 22.72 9.37 2 4 2 3.28 -5.9 -1 0 1 true +small molecule DB02110 Protoporphyrin Ix Containing Co 0.26 -5.6 1.73e-03 g/l 619.5755 92.22 169.77 68.22 8 4 2 3.28 0 8 1 +small molecule DB02111 3-Hydroxyisoxazole-4-Carboxylic Acid 0.6 -0.47 4.39e+01 g/l 129.0709 83.56 27.05 9.82 1 4 2 3.82 -3 -2 1 1 true +small molecule DB02112 Zk-806450 5.12 -4.6 1.21e-02 g/l 489.6107 91.12 170.16 56.48 5 5 3 12.45 2 6 1 true +small molecule DB02113 6-Methylpurine 0.11 -0.66 2.93e+01 g/l 134.1386 54.46 37.8 12.98 0 3 1 9.84 4.55 0 2 1 true +small molecule DB02114 Para-Isopropylaniline 2.27 -1.9 1.74e+00 g/l 135.2062 26.02 44.95 16.3 1 1 1 4.87 0 1 1 true +small molecule DB02115 Daidzin 0.71 -2.8 6.61e-01 g/l 416.3781 145.91 101.85 41.41 4 9 5 8.96 -3 0 4 1 true +small molecule DB02116 Olomoucine 1.58 -2.8 5.09e-01 g/l 298.343 87.89 88.03 32.85 6 6 3 14.85 5.63 0 3 1 true +small molecule DB02118 CP-271485 1.58 -3.6 8.92e-02 g/l 372.438 66.92 97.9 38.41 3 4 0 12.86 -4.2 0 4 1 true +small molecule DB02119 6-Hydroxymethyl-7,8-Dihydropterin -1.7 -1.9 2.47e+00 g/l 195.1787 112.1 57.86 18.4 1 6 4 10.91 3.9 0 2 1 true +small molecule DB02120 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol -2.3 0.29 3.42e+02 g/l 175.1824 106.94 41.88 16.82 1 5 5 12.83 8.3 1 1 1 true +small molecule DB02121 Butyramide -0.13 0.39 2.16e+02 g/l 87.1204 43.09 23.69 9.61 2 1 1 16.96 -0.87 0 0 1 true -0.21 +small molecule DB02122 4-iodo-acetamido phenylboronic acid 1.36 -3.2 1.79e-01 g/l 304.877 69.56 58.55 23.94 3 3 3 8.68 -5.4 0 1 1 true +small molecule DB02123 Glycochenodeoxycholic Acid 2.4 -4.8 7.93e-03 g/l 449.6233 106.86 122.08 52.08 6 5 4 3.77 -0.29 -1 4 1 true 2.12 +small molecule DB02124 (2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid -2.4 -0.38 6.54e+01 g/l 155.1513 83.55 40.22 14.68 1 4 3 3.77 9.38 0 1 1 true +small molecule DB02125 Adamantanone 3.09 -2.6 3.35e-01 g/l 150.2176 17.07 42.89 16.73 0 1 0 -7.5 0 3 1 true +small molecule DB02126 4-Carboxycinnamic Acid 1.77 -2.9 2.24e-01 g/l 192.1681 74.6 50.32 18.75 3 4 2 3.52 -2 1 1 true +small molecule DB02127 Methylphosphonic Acid Diisopropyl Ester 1.02 -1.1 1.28e+01 g/l 180.1818 35.53 44.48 18.51 4 1 0 -7.9 0 0 1 true +small molecule DB02128 [1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester 1.58 -5 4.92e-03 g/l 475.5363 117.62 130.41 49.88 13 5 3 12.42 4.72 0 3 1 true +small molecule DB02129 Dihydroorotic Acid -1.7 -1.1 1.27e+01 g/l 158.1121 95.5 31.58 13.02 1 4 3 3.28 -8.2 -1 1 1 true +small molecule DB02130 4-Hydroxy-3-Methoxybenzoate 1.04 -1 1.86e+01 g/l 167.1388 69.59 52.6 15.34 2 4 1 4.16 -4.9 -1 1 1 true 1.43 4.51 (at 25 °C) +small molecule DB02131 N-1-Methylheptylformamide 2.66 -2.3 7.62e-01 g/l 157.2533 29.1 46.97 19.7 6 1 1 16.79 -0.2 0 0 1 true +small molecule DB02132 [3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid 3.26 -4.6 1.01e-02 g/l 441.636 77.92 95.13 36.5 4 4 1 3.41 -7.4 -1 3 1 true +small molecule DB02133 Chlorophyll A 3.54 -7.5 2.94e-05 g/l 893.489 87.29 266.17 109.88 22 3 0 4.19 -6.8 1 9 0 +small molecule DB02134 Xanthine -0.65 -1.5 4.91e+00 g/l 152.1109 86.88 36.92 12.7 0 3 3 7.95 -0.7 0 2 1 true -0.73 7.53 +small molecule DB02135 4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate -1.4 -2.1 3.41e+00 g/l 454.3264 229.43 106.28 41.03 11 10 8 1.81 -3 -2 2 0 +small molecule DB02136 Cephalosporin Analog -0.27 -4.4 3.29e-02 g/l 750.773 306.73 179.8 74.17 20 14 10 3.11 -3 2 0 +small molecule DB02137 Molybdenum Cofactor -0.66 -1.6 1.61e+01 g/l 519.26 213.32 97.61 38.11 3 12 4 1.19 3.13 -2 4 0 +small molecule DB02138 Diethyl 4-Methylbenzylphosphonate 2.55 -2.2 1.48e+00 g/l 242.2512 35.53 65.42 25.78 6 1 0 -8 0 1 1 true +small molecule DB02139 (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine 5.35 -5.3 2.41e-03 g/l 444.34 30.29 127.86 44.84 8 3 0 8.56 1 3 1 +small molecule DB02140 N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide 0.91 -3.9 4.75e-02 g/l 410.4662 108.47 111.22 41.49 10 5 2 6.96 4.54 -1 2 1 true +small molecule DB02141 S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea 1.33 -4.1 2.03e-02 g/l 282.428 99.74 102.73 31.17 8 4 4 10.89 2 1 1 true +small molecule DB02142 Pyridoxamine-5'-Phosphate -0.99 -1.6 6.61e+00 g/l 248.173 125.9 56.64 22.14 4 6 4 1.74 10.11 -1 1 1 true +small molecule DB02143 N-Isopropyl-N'-Hydroxyguanidine -0.48 -1.4 4.64e+00 g/l 117.1496 68.14 52.06 12.28 1 4 4 14.82 10.77 1 0 1 true +small molecule DB02144 1,2-Diacyl-Sn-Glycero-3-Phosphoinositol 7.33 -6 8.01e-04 g/l 836.0613 212.34 219.76 98.83 39 9 5 1.83 -3.6 -1 1 0 +small molecule DB02145 Butan-1-Ol 0.84 0.33 1.58e+02 g/l 74.1216 20.23 22.13 9.21 2 1 1 16.95 -1.9 0 0 1 true 0.88 16.1 (at 25 °C) +small molecule DB02146 Atrazine Glutathione Conjugate -0.5 -3.4 1.89e-01 g/l 486.546 221.55 124.3 48.94 15 12 7 -7.9 9.31 -1 1 0 +small molecule DB02147 Cyclo-Tetrametavanadate -2.5 395.7588 197.44 16.94 20.01 0 8 0 11.4 0 1 1 true +small molecule DB02148 3-Amino-4-Oxybenzyl-2-Butanone 0.36 -2.1 1.65e+00 g/l 193.2423 52.32 54.96 21.45 5 3 1 16.32 7.44 1 1 1 true +small molecule DB02151 Methionine Phosphonate -1 -0.78 3.09e+01 g/l 185.182 83.55 41.75 17.03 4 4 3 -0.24 10.21 -1 0 1 true +small molecule DB02152 K-252a 2.91 -3.9 5.97e-02 g/l 467.4727 94.72 126.12 48.96 2 4 2 10.71 -1.6 0 8 1 true +small molecule DB02153 3-Sulfinoalanine -2.1 -0.7 3.02e+01 g/l 153.157 100.62 28.99 12.95 3 5 3 -0.78 9.09 -1 0 1 true +small molecule DB02154 2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid 1.96 -3.5 1.17e-01 g/l 386.3521 111.52 93.61 38.21 7 8 2 3.24 -4.4 -2 4 1 true +small molecule DB02155 Balanol Analog 8 4.38 -5.6 1.36e-03 g/l 560.6374 134.19 155.55 59.59 10 7 4 8.4 9.72 1 4 1 +small molecule DB02156 Sulfopyruvate -1.5 -1.1 1.29e+01 g/l 168.125 108.74 28.33 12.46 3 6 2 -1.8 -2 0 1 true +small molecule DB02158 (1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol -1.6 -2.5 8.76e-01 g/l 297.377 118.69 79.17 31.06 3 6 6 12.93 8.64 2 3 1 +small molecule DB02159 R-1,2-Propanediol -1.1 1.1 9.52e+02 g/l 76.0944 40.46 18.97 8.01 1 2 2 14.47 -2.9 0 0 1 true +small molecule DB02160 S-Butyryl-Cystein -1.5 -1.2 1.21e+01 g/l 191.248 80.39 46.92 19.42 6 4 2 2.13 8.28 0 0 1 true +small molecule DB02161 Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester 1.91 -1.7 5.57e+00 g/l 275.3428 49.77 75.81 29.26 4 3 1 11.99 9.38 1 3 1 true +small molecule DB02162 5'-O-(N-Ethyl-Sulfamoyl)Adenosine -1.3 -1.9 5.29e+00 g/l 374.373 174.71 84.37 35.13 5 10 4 11.74 4.99 0 3 1 true +small molecule DB02163 2,5-Xylidine 1.79 -1.4 5.07e+00 g/l 121.1796 26.02 40.84 14.46 0 1 1 4.65 0 1 1 true 1.83 4.53 (at 25 °C) +small molecule DB02164 N-Sulfo-Flavin Mononucleotide 0.19 -2.4 2.63e+00 g/l 536.407 249.43 115.01 47.77 7 13 6 -2.5 -3.4 -3 3 0 +small molecule DB02165 Zinc Trihydroxide -1.5 116.431 60.69 7.69 6.07 0 3 3 0.2 -1 0 1 true +small molecule DB02166 Propidium 1.56 -8.8 7.13e-07 g/l 414.5857 55.92 145.54 49.6 7 2 2 3.48 2 4 1 true +small molecule DB02167 N,N-Dimethyl-L-Alanine -1.9 0.82 7.74e+02 g/l 117.1463 40.54 30.57 12.35 2 3 1 1.96 9.97 0 0 1 true +small molecule DB02168 Bromopurine 0.6 -1.4 8.73e+00 g/l 198 51.56 40.79 13.89 0 4 0 -2.7 0 2 1 true +small molecule DB02169 9,10-Deepithio-9,10-Didehydroacanthifolicin 2.73 -5.3 4.42e-03 g/l 805.0029 182.83 210.78 88.85 10 13 5 3.76 -3.2 -1 7 0 +small molecule DB02170 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One 2.53 -2.9 3.25e-01 g/l 273.1978 112.58 68.1 24.39 1 5 2 7.26 -5.2 0 3 1 true +small molecule DB02171 D-Fructose-6-Phosphate (Open Form) -2.3 -0.99 2.66e+01 g/l 262.1517 167.91 49.28 21.66 7 8 7 1.49 -3 -2 0 1 +small molecule DB02172 2,5-Dideoxy-2,5-Imino-D-Glucitol -2 0.3 3.23e+02 g/l 163.1717 92.95 36.57 15.9 2 5 5 13.18 8.88 1 1 1 true +small molecule DB02173 Co(Iii)-(Deuteroporphyrin Ix) 0.64 -6.5 2.12e-04 g/l 567.5009 90.12 151.31 61.41 6 0 0 3 8 0 +small molecule DB02174 D-Glutamine -3.3 -0.17 9.78e+01 g/l 146.1445 106.41 33.11 13.87 4 4 3 2.15 9.31 0 0 1 true +small molecule DB02175 Malonic acid -0.6 0.28 1.97e+02 g/l 104.0615 74.6 18.99 8.13 2 4 2 2.43 -2 0 1 true -0.81 2.85 (at 25 °C) +small molecule DB02176 Mercury Acetate Ion 0.16 -0.56 8.15e+01 g/l 259.63 26.3 11.72 6.86 1 1 0 -7.2 1 0 1 true +small molecule DB02177 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine 2.94 -4.4 1.77e-02 g/l 479.571 102.18 135.44 51.66 7 0 0 14.08 6.31 0 4 1 true +small molecule DB02178 Phenylacetaldehyde 1.75 -1.8 2.08e+00 g/l 120.1485 17.07 36.44 12.91 2 1 0 14.98 -7 0 1 1 true 1.78 +small molecule DB02179 O-Trifluoromethylphenyl Anthranilic Acid 5 -4.4 1.16e-02 g/l 281.2299 49.33 67.77 24.51 4 3 2 3.84 -3.6 -1 2 1 +small molecule DB02180 Myristoyl-Coa 1.84 -2.6 2.21e+00 g/l 977.89 363.63 227.45 96.74 32 17 9 0.83 4.95 -4 3 0 +small molecule DB02181 2'-Deoxyguanosine-5'-Triphosphate -0.61 -2 5.59e+00 g/l 507.181 274.58 95.73 38.39 8 13 7 0.82 1.61 -3 3 0 +small molecule DB02182 Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe) 0.19 -5.5 1.98e-03 g/l 618.503 92.22 169.73 70.52 8 4 2 3.29 0 8 1 +small molecule DB02183 Adenosine-5'-Ditungstate -1.1 -1.9 1.04e+01 g/l 732.93 232.6 73.91 35.61 6 12 6 12.18 4.99 0 3 0 +small molecule DB02184 (2s,3s)-1,4-Dimercaptobutane-2,3-Diol 0.18 -1.5 5.14e+00 g/l 154.251 40.46 38.84 15.67 3 2 4 9.62 -3.3 0 0 1 true +small molecule DB02185 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One 0.13 -0.93 2.46e+01 g/l 211.1715 79.23 48.47 19.33 1 5 2 7.85 -4.6 0 2 1 true +small molecule DB02186 N-Acetyl-D-Galactosamine 6-Sulfate -2 -0.83 4.45e+01 g/l 301.271 162.62 57.02 26.66 4 8 5 -2 -0.76 -1 1 1 true +small molecule DB02187 Equilin 3.8 -4.3 1.33e-02 g/l 268.3502 37.3 79.93 30.55 0 2 1 9.41 -6 0 4 1 true +small molecule DB02188 N-Methylmesoporphyrin Containing Copper 1.03 -5.9 9.06e-04 g/l 643.255 87.29 184.44 70.34 8 4 2 2.87 1 8 1 +small molecule DB02189 2',3'-Dideoxyadenosine-5'-Triphosphate -0.44 -2.2 3.05e+00 g/l 475.1822 238.67 93.51 36.83 8 12 5 0.9 5.01 -3 3 0 +small molecule DB02190 2-Oxalosuccinic Acid -0.55 -1.4 7.47e+00 g/l 190.1076 128.97 35.17 14.89 5 7 3 2.38 -10 -3 0 1 true +small molecule DB02191 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One 2.37 -2.4 1.07e+00 g/l 240.3003 36.1 71.22 27.17 0 2 1 12.44 3.68 0 4 1 true +small molecule DB02192 2-Phenyl-Ethanol 1.51 -1 1.13e+01 g/l 122.1644 20.23 37.63 13.87 2 1 1 15.88 -2.4 0 1 1 true 1.36 +small molecule DB02193 2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine -0.11 -3.5 9.53e-02 g/l 253.2792 92.74 100.49 27.37 1 4 4 16.66 12.34 1 3 1 true +small molecule DB02194 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One 3.58 -4.5 1.47e-02 g/l 439.4626 105.72 124.16 46.23 5 6 3 8.93 1.1 0 5 1 true +small molecule DB02195 3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine 2.88 -4.5 8.65e-03 g/l 305.3058 50.94 86 30.74 2 3 1 11.26 4.7 0 4 1 true +small molecule DB02196 Uridine-Diphosphate-N-Acetylgalactosamine -1.4 -1.7 1.14e+01 g/l 607.3537 300.41 117.56 51.05 10 14 9 1.74 -3.5 -2 3 0 +small molecule DB02197 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide 2.2 -4.2 2.48e-02 g/l 366.397 115.27 97.83 36.99 4 6 2 10.67 5.54 0 4 1 true +small molecule DB02198 2-Bromoacetyl Group 0.53 -0.11 1.07e+02 g/l 138.948 37.3 20.38 8.39 1 2 1 2.64 -1 0 1 true 0.41 2.89 (at 20 °C) +small molecule DB02199 1,3-Dedimethyl-1,3-Divinyl Heme 0.34 -5.8 1.09e-03 g/l 640.509 92.22 179.06 72.31 10 4 2 3.26 0 8 1 +small molecule DB02200 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene 4.94 -7.1 4.34e-05 g/l 598.752 101.57 169.03 65.36 16 4 2 13.34 -3.6 0 4 0 +small molecule DB02201 Malonate Ion -0.45 0.53 4.67e+02 g/l 102.0456 80.26 40.66 7.33 2 4 0 2.43 -2 0 1 true -0.81 2.85 (at 25 °C) +small molecule DB02202 1,3-Butanediol -0.59 0.92 7.42e+02 g/l 90.121 40.46 23.84 9.97 2 2 2 15.41 -2.4 0 0 1 true 15.1 (at 25 °C) +small molecule DB02203 Acetone Cyanohydrin -0.29 -0.52 2.60e+01 g/l 85.1045 44.02 22.53 8.81 0 2 1 12.76 -3.8 0 0 1 true +small molecule DB02205 6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One 3.54 -4.2 2.20e-02 g/l 314.3756 55.76 88.97 35.05 3 3 1 14.3 -3.1 0 3 1 true +small molecule DB02207 7-Nitroindazole 1.71 -1.5 5.24e+00 g/l 162.1256 71.6 42.82 14.03 1 4 0 0.1 0 2 1 true +small molecule DB02209 Pyridoxine-5'-Phosphate -0.8 -1.4 9.41e+00 g/l 249.1577 120.11 54.98 21.72 4 6 4 1.74 5.55 -2 1 1 true +small molecule DB02210 Hexane-1,6-Diol 0.59 -0.15 8.44e+01 g/l 118.1742 40.46 33.27 14.25 5 2 2 16.84 -1.7 0 0 1 true +small molecule DB02211 N-Methyl-N-Propargyl-1(R)-Aminoindan 2.59 -3.7 3.65e-02 g/l 185.2649 3.24 59.76 21.69 2 1 0 8.54 1 2 1 true +small molecule DB02213 Metanitrophenyl-Alpha-D-Galactoside -0.67 -1.2 1.69e+01 g/l 301.2494 145.2 67.51 27.26 4 8 4 12.2 -3 0 2 1 true +small molecule DB02214 6,7-Dioxo-5h-8-Ribitylaminolumazine -2 -1.3 1.64e+01 g/l 330.2509 188.53 79.65 28.97 5 8 7 7.06 -3 0 2 1 +small molecule DB02215 Furoyl-Leucine 1.5 -2.9 3.20e-01 g/l 225.2411 79.54 56.68 23.16 5 3 2 3.9 -3.4 -1 1 1 true +small molecule DB02216 S-Methylcysteine -2.2 -0.31 6.58e+01 g/l 135.185 63.32 32.87 13.56 3 3 2 2.44 9.15 0 0 1 true +small molecule DB02217 Dpb-T -0.25 -2 4.43e+00 g/l 410.3151 134.63 93.93 35.97 3 8 3 0.65 -3.9 -1 4 1 true +small molecule DB02218 N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside -2.2 -0.28 1.68e+02 g/l 321.3236 162.87 72.78 31.06 3 9 8 11.31 6.73 0 2 1 +small molecule DB02219 3-Cyclohexyl-1-Propylsulfonic Acid -0.84 -2.2 1.51e+00 g/l 221.317 66.4 55.26 24.01 5 4 2 -0.53 10.45 0 1 1 true +small molecule DB02220 Al7089a 0.53 -3.2 2.63e-01 g/l 403.497 118.8 92.78 39.65 4 6 2 8.18 6.72 0 3 1 true +small molecule DB02221 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide 2.32 -4.5 1.23e-02 g/l 344.309 89.26 77.45 30.04 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB02222 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine -0.49 -2.1 2.72e+00 g/l 300.2111 168.06 69.94 26.83 5 9 2 1.36 6.01 -1 2 1 true +small molecule DB02223 Ly231514 Tetra Glu -0.54 -4.2 4.74e-02 g/l 813.7446 387.56 192.74 79.07 24 18 11 2.81 -5 3 0 +small molecule DB02224 (2s,3s)-Trans-Dihydroquercetin 1.07 -2.4 1.16e+00 g/l 304.2516 127.45 74.61 29.03 1 7 5 7.8 -3.9 0 3 1 true 0.95 +small molecule DB02225 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine 0.58 -6.5 1.75e-04 g/l 457.585 71.06 130.62 48.58 18 2 0 1.35 -6.7 0 0 1 true +small molecule DB02226 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium 4.66 -6.4 2.97e-04 g/l 661.8603 111.55 217.12 77.75 12 6 3 8.89 2 8 0 +small molecule DB02227 4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid -1.7 0.63 6.92e+02 g/l 162.1406 86.99 33.66 14.78 1 5 3 3.53 -3.2 -1 1 1 true +small molecule DB02228 2-Fluoro-2-Deoxy-Beta-D-Galactopyranose -1.9 0.15 2.57e+02 g/l 182.1469 90.15 34.23 15.55 1 5 4 11.02 -3 0 1 1 true +small molecule DB02229 5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine -1.6 -2 4.92e+00 g/l 479.532 214.19 118.9 45.87 8 13 6 2.78 6.79 -1 3 0 +small molecule DB02230 Immucillin-G -2 -1.9 3.54e+00 g/l 280.26 157.38 65.69 26.82 2 8 6 7.48 8.27 1 3 1 +small molecule DB02232 1,2-Dihydroxybenzene 0.74 -0.17 7.50e+01 g/l 110.1106 40.46 30.02 10.69 0 2 2 9.34 -6.3 0 1 1 true 0.88 9.45 (at 25 °C) +small molecule DB02233 6-Hydroxy-D-Norleucine -2.9 -0.16 1.01e+02 g/l 147.1723 83.55 36.15 15.55 5 4 3 2.46 9.53 0 0 1 true +small molecule DB02234 Ethylisothiourea 0.03 -1.3 4.77e+00 g/l 104.174 49.87 39.78 10.96 2 2 2 10.59 1 0 1 true +small molecule DB02235 Methionine Sulfoxide -2.4 -0.49 5.40e+01 g/l 165.211 80.39 39.34 16.07 4 4 2 1.74 9.11 0 0 1 true +small molecule DB02236 Glycinamide Ribonucleotide -2.5 -0.78 5.33e+01 g/l 284.1605 177.23 53.05 23.41 5 8 4 1.23 8.14 -1 1 1 true +small molecule DB02237 Maltotetraose -2.7 -0.28 3.50e+02 g/l 666.5777 347.83 133.16 62.2 10 21 14 11.19 -3.7 0 4 0 +small molecule DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid -0.07 -1.3 7.44e+00 g/l 148.18 54.37 35.07 14.21 4 3 1 3.3 -9.7 -1 0 1 true +small molecule DB02239 Laevulinic Acid -0.14 0.08 1.39e+02 g/l 116.1152 54.37 27.09 11.23 3 3 1 4.32 -7.3 -1 0 1 true -0.49 4.64 (at 18 °C) +small molecule DB02240 N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine 5.72 -6.3 2.46e-04 g/l 468.847 36.86 127.92 50.99 10 4 1 17.52 9.25 1 3 1 +small molecule DB02241 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One 3.66 -4.5 1.60e-02 g/l 455.462 114.95 125.51 46.93 6 7 3 8.95 1.04 0 5 1 true +small molecule DB02242 Cyclohexane Propionic Acid 3.09 -2.5 5.08e-01 g/l 156.2221 37.3 43.02 18.07 3 2 1 5 -1 1 1 true +small molecule DB02243 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide 2.73 -4.6 1.58e-02 g/l 582.754 108.05 160.6 62.76 11 6 2 13.91 7.38 1 4 0 +small molecule DB02245 7-Deazaguanine -1.2 -1.7 2.76e+00 g/l 150.138 79.84 47.82 13.91 0 4 2 9.21 3.44 0 2 1 true +small molecule DB02247 Hydrolyzed Cephalothin 0.83 -4 3.74e-02 g/l 356.417 115.73 85.95 33.68 6 6 4 3.62 -0.87 -2 2 1 true +small molecule DB02248 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid -1.9 -0.83 3.11e+01 g/l 209.22 103.7 42.41 18.65 2 6 3 -3.9 5.91 -2 1 1 true +small molecule DB02249 2-Ethoxyethanol -0.28 0.81 5.85e+02 g/l 90.121 29.46 24.05 10.27 3 2 1 15.12 -2.7 0 0 1 true -0.32 14.8 +small molecule DB02250 Cu-Bicyclam -1.1 -3.9 8.64e-02 g/l 623.826 19.44 151.42 62.87 4 6 0 18.62 5.41 2 9 1 +small molecule DB02251 O-Succinylbenzoate 0.87 -2.6 5.57e-01 g/l 222.1941 91.67 54.61 21.23 5 5 2 3.42 -7.6 -2 1 1 true +small molecule DB02252 Iodophenyl 3 -3.1 1.45e-01 g/l 204.0084 0 39.42 14.22 0 0 0 0 1 1 true +small molecule DB02253 (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol 6.84 -5.4 1.57e-03 g/l 434.6533 40.46 149.43 55.26 9 2 2 16.76 -1.1 0 1 1 +small molecule DB02254 Trifluoro-thiamin phosphate -0.25 -4.4 1.78e-02 g/l 397.29 128.1 83.04 32.29 7 6 1 1.71 0.71 -1 2 1 true +small molecule DB02255 GM6001 1.23 -4 4.08e-02 g/l 388.4607 123.32 105.17 41.04 9 4 5 8.9 -0.71 0 2 1 true +small molecule DB02256 2'-Deoxyuridine -1.5 -0.4 9.06e+01 g/l 228.202 99.1 51.05 21.16 2 5 3 9.71 -3 0 2 1 true -1.51 +small molecule DB02257 N-Bromoacetyl-Aminoethyl Phosphate -0.68 -1.2 1.67e+01 g/l 261.996 87.07 44.46 18.25 4 4 2 1.49 -4.6 -2 0 1 true +small molecule DB02258 SR11254 6.7 -6.6 9.86e-05 g/l 401.4975 69.89 119.69 45.84 3 4 2 4.03 2.93 -1 4 1 +small molecule DB02259 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide 4.7 -4.7 1.37e-02 g/l 658.336 156.77 141.36 58.48 6 6 3 5.11 -4.5 -1 4 1 +small molecule DB02260 4-Oxosebacic Acid 0.51 -2 2.23e+00 g/l 216.231 91.67 51.78 22.51 9 5 2 4.31 -7.4 -2 0 1 true +small molecule DB02261 Platelet Activating Factor 2.71 -6.4 2.25e-04 g/l 523.6832 94.12 151.67 63.09 26 4 0 1.86 -4.1 0 0 0 +small molecule DB02262 Orotic Acid -0.89 -1.5 4.51e+00 g/l 156.0963 95.5 33.27 12.46 1 4 3 2.83 -6 -1 1 1 true -0.83 +small molecule DB02263 Glyceraldehyde-3-Phosphate -1.7 -0.92 2.05e+01 g/l 170.0578 104.06 30.33 12.54 4 5 3 1.4 -3.8 -2 0 1 true +small molecule DB02264 O2-Sulfo-Glucuronic Acid -1.6 -0.54 7.82e+01 g/l 274.203 170.82 45.78 21.61 3 9 5 -2.1 -3.7 -2 1 1 true +small molecule DB02265 Ethyl-Trimethyl-Silane 2.95 -2.6 2.28e-01 g/l 102.2502 0 26.99 12.43 1 0 0 0 0 1 true +small molecule DB02266 Flufenamic Acid 4.6 -4.5 8.00e-03 g/l 281.2299 49.33 67.77 24.67 4 3 2 3.88 -2.1 -1 2 1 5.25 +small molecule DB02267 Argininosuccinate -3.2 -2.8 4.56e-01 g/l 290.2731 185.83 75.31 27.52 9 10 7 2.14 12.39 -1 0 1 +small molecule DB02268 4-(Acetylamino)-3-Amino Benzoic Acid 0.58 -1.9 2.29e+00 g/l 194.1873 92.42 52.88 19.15 2 4 3 4.86 2.43 -1 1 1 true +small molecule DB02269 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium 1.21 -6.5 2.00e-04 g/l 546.6819 93.13 187.49 63.14 10 4 3 14.73 11.49 2 5 1 +small molecule DB02270 Dimethylallyl S-Thiolodiphosphate 0.29 -1.3 1.32e+01 g/l 264.174 104.06 54.93 22.51 6 5 3 2.04 -2 0 1 true +small molecule DB02271 S-(2-Oxo)Pentadecylcoa 1.88 -2.7 2.05e+00 g/l 991.916 363.63 232.41 98.83 33 17 9 0.83 4.95 -4 3 0 +small molecule DB02272 Porphobilinogen -2.4 -1.9 2.72e+00 g/l 225.2212 113.51 54.73 22.11 6 6 3 2.92 8.45 -1 1 1 true +small molecule DB02273 2,6-Dimethyl-7-Octen-2-Ol 3.3 -3.2 1.02e-01 g/l 156.2652 20.23 49.59 19.92 5 1 1 18.53 -1.3 0 0 1 true +small molecule DB02274 7-Keto-8-Aminopelargonic Acid -2 -1.7 3.84e+00 g/l 187.2362 80.39 48.74 20.76 7 4 2 4.45 8.08 0 0 1 true +small molecule DB02275 [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde 0.18 -2.5 7.58e-01 g/l 261.2765 92.83 70.84 26.45 5 5 1 8.2 7.34 1 2 1 true +small molecule DB02276 (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide 1.62 -4.4 1.81e-02 g/l 445.404 170.78 110.01 43.3 12 7 4 1.42 -5.4 -2 1 1 true +small molecule DB02277 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea 3.92 -3.7 6.31e-02 g/l 306.791 58.95 97.31 31.29 3 2 2 11.61 2.3 0 2 1 true +small molecule DB02278 7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin -0.74 -2.1 1.57e+00 g/l 209.2052 112.1 62.1 20.03 0 6 4 5.8 3.77 -1 2 1 true +small molecule DB02279 Benzoylformic Acid 1.16 -1.8 2.42e+00 g/l 150.1314 54.37 38.26 14.07 2 3 1 2.69 -9.5 -1 1 1 true +small molecule DB02280 (R)-Mandelic Acid 0.66 -0.96 1.68e+01 g/l 152.1473 57.53 38.7 14.66 2 3 2 3.75 -4.1 -1 1 1 true +small molecule DB02281 Formycin -1.2 -1.4 1.02e+01 g/l 266.2334 147.5 63.51 24.75 2 9 4 12.58 0.91 0 3 1 true +small molecule DB02282 5'-Deoxy-5'-Methylthioadenosine -0.14 -1.7 6.50e+00 g/l 297.334 119.31 74.03 29.3 3 7 3 12.47 4.99 0 3 1 true +small molecule DB02283 2-Phenylamino-Ethanesulfonic Acid -0.19 -1.7 4.39e+00 g/l 201.243 66.4 50.94 19.83 4 4 2 -1.1 4.66 -1 1 1 true +small molecule DB02285 Protoporphyrin Ix 4.47 -4.4 2.26e-02 g/l 561.6502 129.06 162.05 65.75 8 7 3 3.24 4.98 -2 5 0 +small molecule DB02286 2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid -1.4 -1.7 4.17e+00 g/l 218.2319 102.23 59.4 22.11 3 5 3 2.2 9.33 0 2 1 true +small molecule DB02287 2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine 0.65 -3.5 8.14e-02 g/l 253.2792 100.52 94.52 27.56 2 3 4 9.09 11.55 1 3 1 true +small molecule DB02288 CRA_9334 1.09 -4.5 1.16e-02 g/l 345.194 103.35 117.74 33.1 2 3 3 7.68 10.6 1 3 1 true +small molecule DB02289 2-Aminopropanedioic Acid -3.5 0.03 1.26e+02 g/l 119.0761 100.62 21.98 9.48 2 5 3 0.45 8.5 -1 0 1 true +small molecule DB02290 3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate -1.6 -2 4.20e+00 g/l 440.2998 229.43 101.63 38.94 10 10 8 1.76 -3 -2 2 0 +small molecule DB02292 6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate 2.76 -3.5 9.67e-02 g/l 309.338 95.69 75.7 30.67 2 4 1 10.65 -6 0 3 1 true +small molecule DB02293 2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate 7.77 -6.5 2.79e-04 g/l 885.1795 166.87 240.82 106.6 42 8 2 1.35 -3.4 -3 0 0 +small molecule DB02294 (5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine -2.1 -0.63 4.78e+01 g/l 202.168 124.52 55.34 17.39 1 7 4 12.05 -1.9 0 2 1 true +small molecule DB02295 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide 2.41 -3.8 8.60e-02 g/l 542.654 142.39 151.78 60.42 11 6 4 10.12 9.23 1 3 0 +small molecule DB02296 1-Hydroxy-3-Methylbutane 1.33 -0.37 3.80e+01 g/l 88.1482 20.23 26.68 11.03 2 1 1 17.17 -1.9 0 0 1 true +small molecule DB02297 2-Amino-6-Chloropyrazine 0.63 -0.37 5.59e+01 g/l 129.548 51.8 32.62 11.25 0 3 1 19.58 -0.049 0 1 1 true +small molecule DB02298 5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid -3.1 -0.72 3.04e+01 g/l 160.1711 81.59 47.59 15.82 2 5 4 3.1 7.32 0 1 1 true +small molecule DB02299 Arginineamide -0.32 -0.94 2.41e+01 g/l 174.2241 132.75 56.55 18.75 5 4 5 16.31 12.4 2 0 1 true +small molecule DB02300 Calcipotriol 4.63 -4.5 1.35e-02 g/l 412.6047 60.69 125.45 49.59 5 3 3 14.39 -1.6 0 4 1 true +small molecule DB02301 5,10-Methylene-6-Hydrofolic Acid -0.78 -3.1 3.35e-01 g/l 455.424 190.02 123.22 44.33 7 12 5 3.24 5.19 -2 4 1 +small molecule DB02302 N3, N4-Dimethylarginine -2.9 -2.1 1.56e+00 g/l 202.2541 99.74 53.18 22.22 5 6 4 2.54 12.4 1 0 1 true +small molecule DB02303 (5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione -0.05 -1.3 1.26e+01 g/l 239.9992 58.2 38.47 15.24 0 2 2 10.49 -8.1 0 1 1 true +small molecule DB02304 Prostaglandin B2 4.07 -4 2.99e-02 g/l 334.4498 74.6 98.61 39.54 12 4 2 4.25 -1.6 -1 1 1 true +small molecule DB02305 4,5-Dehydro-D-Glucuronic Acid -1.7 0.07 2.08e+02 g/l 176.1241 107.22 36.15 14.88 1 6 4 3.3 -3.5 -1 1 1 true +small molecule DB02306 Palmitoyl-Linoleoyl Phosphatidylcholine 5.48 -7.5 2.53e-05 g/l 758.0603 111.19 227.3 94.29 40 4 0 1.86 -6.7 0 0 0 +small molecule DB02307 N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine 0.13 -4.5 1.39e-02 g/l 441.477 158.82 114.84 44.82 13 7 5 3.1 7.81 -1 2 1 true +small molecule DB02308 4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium -1.9 -1.3 9.14e+00 g/l 159.999 55.33 47.92 18.53 5 3 1 10.2 1 1 1 true +small molecule DB02309 5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine -1.2 -2.4 1.80e+00 g/l 365.2133 193.72 73.38 30.35 4 8 7 1.26 0.069 -2 3 1 +small molecule DB02310 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium -1.6 -6.1 2.05e-04 g/l 251.3462 16.77 80.47 30.34 0 1 0 3.53 1 3 1 true +small molecule DB02311 Methyl Methylsulfinylmethyl Sulfide -0.75 -0.42 4.69e+01 g/l 124.225 17.07 32.76 12.85 2 1 0 -6.6 0 0 1 true +small molecule DB02312 Beta-Galactose-6-Phosphate -2.1 -0.92 3.14e+01 g/l 260.1358 156.91 46.8 20.86 3 8 6 1.22 -3.6 -2 1 1 +small molecule DB02313 4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester 2.59 -4.2 4.00e-02 g/l 600.6782 156.7 156.3 62.49 17 6 3 12.5 0.15 0 3 0 +small molecule DB02314 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate -1.2 -2 9.13e+00 g/l 879.6082 422.21 178.27 77.12 20 20 12 1.73 -4 3 0 +small molecule DB02315 Cyclic Guanosine Monophosphate -2 -2 3.79e+00 g/l 345.2053 170.52 71.71 29.14 1 8 4 2.05 1.41 -1 4 1 true +small molecule DB02316 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid 4.51 -5.7 8.23e-04 g/l 450.312 88.76 114.6 46.03 10 5 2 3.31 -4.9 -2 3 1 +small molecule DB02317 Alpha-D-Galactose-1-Phosphate -2 -0.91 3.23e+01 g/l 260.1358 156.91 46.8 20.62 3 8 6 1.16 -3 -2 1 1 +small molecule DB02318 2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride -0.97 -0.16 1.29e+02 g/l 184.138 69.92 32.85 14.74 1 4 3 12.52 -3 0 1 1 true +small molecule DB02319 5,6-Dihydroxy-Nadp -1.4 -2.2 5.26e+00 g/l 779.4356 404.61 156.17 64.98 13 20 11 0.66 4.92 -4 5 0 +small molecule DB02320 1-N-Acetyl-Beta-D-Glucosamine -2.5 0.06 2.55e+02 g/l 221.2078 119.25 47.02 20.86 2 6 5 11.47 -1.5 0 1 1 true +small molecule DB02321 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol -2.6 -0.81 4.10e+01 g/l 267.299 133.24 59.49 26.68 6 7 5 1.8 9.5 0 1 1 true +small molecule DB02322 Heparin Disaccharide I-S -1.2 -1.7 1.20e+01 g/l 573.438 330.6 107.96 45.02 9 17 4 -2.5 -3.5 -4 2 0 +small molecule DB02323 EM-1745 4.29 -5.1 5.59e-03 g/l 677.8301 186.07 182.55 76.91 13 10 5 10.32 4.99 0 7 0 +small molecule DB02324 5-Iodo-2'-Deoxyuridine-5'-Monophosphate -0.65 -1.8 7.24e+00 g/l 434.0784 145.63 75.28 30.96 4 7 4 1.23 -3.2 -2 2 1 true +small molecule DB02326 1-Hydroxyamine-2-Isobutylmalonic Acid 0.13 -0.89 2.28e+01 g/l 175.1824 86.63 40.9 16.99 4 4 3 3.99 -5.5 -1 0 1 true +small molecule DB02327 2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol -1.1 0.35 3.36e+02 g/l 150.173 58.92 36.64 16.45 7 4 2 14.82 -2.7 0 0 1 true +small molecule DB02328 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid -0.6 -2.5 1.52e+00 g/l 424.2369 207.07 92.8 36.04 9 11 6 1.6 5.57 -4 1 0 +small molecule DB02329 Carbenoxolone 5.46 -5.9 7.38e-04 g/l 570.7566 117.97 154.31 65.29 6 6 2 4.04 -5.1 -2 5 0 +small molecule DB02331 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid 6.5 -5.3 2.55e-03 g/l 550.452 70.75 144.88 56.03 8 3 1 4.42 -1.7 -1 5 0 +small molecule DB02332 Flavin-N7 Protonated-Adenine Dinucleotide -0.78 -2.3 4.25e+00 g/l 785.5497 356.42 177.43 70.77 13 19 9 1.86 4.99 -3 6 0 +small molecule DB02333 Deoxyuridine-5'-Triphosphate -0.12 -1.7 8.63e+00 g/l 468.1417 238.69 83.67 34.31 8 11 6 0.9 -3.2 -3 2 0 +small molecule DB02334 (R)-2-Hydroxy-3-Sulfopropanoic Acid -1.8 -0.33 7.89e+01 g/l 170.141 111.9 28.78 13.15 3 6 3 -1.6 -4.2 -2 0 1 true +small molecule DB02335 2-Aminothiazoline -0.24 -0.92 1.22e+01 g/l 102.158 38.38 27.7 10.08 0 2 1 9.3 1 1 1 true +small molecule DB02336 RU83876 1.26 -5 6.77e-03 g/l 643.5611 193.57 162.99 64.12 10 9 6 1.27 -1.4 -3 4 0 +small molecule DB02337 S-(D-Carboxybutyl)-L-Homocysteine -1.6 -2.1 1.98e+00 g/l 235.301 100.62 57.78 25.23 9 5 3 2.55 9.5 -1 0 1 true +small molecule DB02338 Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate -1.1 -2.1 5.45e+00 g/l 745.4209 364.15 153.87 62.91 13 18 9 0.66 4.92 -4 5 0 +small molecule DB02339 Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin 6.73 -5.2 2.93e-03 g/l 442.389 25.61 120.02 47.78 11 2 0 9.42 1 3 0 +small molecule DB02340 N-Acetyl-Serine -1.4 -0.24 8.46e+01 g/l 147.1293 86.63 31.48 13.43 3 4 3 3.61 -1.5 -1 0 1 true +small molecule DB02341 Mdl 101,146 3.03 -4.9 8.09e-03 g/l 632.6193 125.12 148.06 59.58 11 6 2 10.32 -0.48 0 3 0 +small molecule DB02342 2-Methoxyestradiol 3.7 -4.5 9.68e-03 g/l 302.4079 49.69 86.37 35.21 1 3 2 10.29 -0.88 0 4 1 true +small molecule DB02343 3,6,9,12,15-Pentaoxaheptadecane 0.3 -2.3 1.35e+00 g/l 250.3318 46.15 66.68 30.5 14 5 0 -3.4 0 0 1 true +small molecule DB02344 O-Sialic Acid (Chair Conformation) -2.8 -0.13 2.27e+02 g/l 309.2699 176.78 63.78 28.09 5 9 7 3 -0.38 -1 1 1 +small molecule DB02345 Selenocysteine -3.2 0.29 3.25e+02 g/l 168.05 63.32 33.45 10.67 2 3 2 1.27 8.42 0 0 1 true +small molecule DB02346 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside -0.79 -1.4 1.69e+01 g/l 468.4926 195.6 105.56 47.32 13 11 7 11.86 -3 0 2 0 +small molecule DB02347 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid -0.87 -2.7 6.57e-01 g/l 322.2515 156.11 72.46 29.49 7 8 4 1.27 9.15 -1 1 1 true +small molecule DB02348 Fluoro-Phosphite Ion -0.54 97.9704 63.19 11.35 4.59 0 3 0 0.1 -2 0 1 true +small molecule DB02349 Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline -0.89 -2.4 3.22e+00 g/l 809.5464 418.88 172.08 70.81 16 20 11 0.8 8.67 -1 5 0 +small molecule DB02350 N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide 1.34 -3.2 2.24e-01 g/l 374.476 95.94 92.96 36.74 3 5 2 8.7 -4.8 0 2 1 true +small molecule DB02351 Hirulog -0.76 -4.7 4.64e-02 g/l 2180.2853 901.57 543.33 215.46 66 37 28 2.79 11.88 -4 6 0 +small molecule DB02352 3-(Benzyloxy)Pyridin-2-Amine 2 -1.5 6.29e+00 g/l 200.2365 48.14 59.99 21.54 3 3 1 6.53 0 2 1 true +small molecule DB02353 Heparin Disaccharide Iii-S -1.3 -1.2 3.75e+01 g/l 494.383 284.4 99.09 39.82 7 15 5 -2.1 -3 -3 2 0 +small molecule DB02354 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine 4.68 -4 4.47e-02 g/l 423.5129 97.54 138.53 48.71 6 5 3 18.16 12.52 1 5 1 true +small molecule DB02355 Adenosine-5'-Rp-Alpha-Thio-Triphosphate -0.46 -2.1 3.71e+00 g/l 523.247 258.9 99.81 40.71 8 13 7 0.69 4.99 -3 3 0 +small molecule DB02356 4-Imidazolmethylene-5-Imidazolone Chromophore -1.9 -1.8 4.76e+00 g/l 267.289 127.83 67.09 26.33 6 6 4 11.65 8.12 1 2 1 true +small molecule DB02357 Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose -2.6 0.2 5.70e+02 g/l 356.3231 178.53 73.09 33.77 5 11 7 11.94 -3 0 2 0 +small molecule DB02358 LY374571 -0.8 -3.1 3.28e-01 g/l 433.3755 242.88 110.02 40.06 8 11 8 3.2 1.75 -2 2 0 +small molecule DB02359 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine 2.92 -3.7 6.18e-02 g/l 341.4075 88.08 97.46 37.03 7 6 1 18.59 5.06 0 3 1 true +small molecule DB02360 Bis-Napthyl Beta-Ketophosphonic Acid 3.2 -5.4 1.60e-03 g/l 376.3417 74.6 104.71 38.39 4 4 2 1.54 -7.8 -1 4 1 true +small molecule DB02361 S-Methyl Thiocysteine Group -2.1 -0.94 1.93e+01 g/l 167.25 63.32 41.01 16.11 4 3 2 2.15 9.04 0 0 1 true +small molecule DB02362 4-Aminobenzoic Acid 0.78 -1.5 4.41e+00 g/l 137.136 63.32 38.01 13.44 1 3 2 4.77 2.69 -1 1 1 true 0.83 2.38 (at 25 °C) +small molecule DB02363 2'-Monophosphoadenosine-5'-Diphosphate -1.1 -2 4.78e+00 g/l 507.181 279.13 95.81 38.59 8 14 7 0.66 4.92 -4 3 0 +small molecule DB02364 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid -1.4 -0.84 3.50e+01 g/l 241.1788 108.08 51.38 22.02 8 4 2 2.19 9.34 0 0 1 true +small molecule DB02365 1,10-Phenanthroline 2.31 -3.1 1.32e-01 g/l 180.2053 25.78 53.9 19.26 0 2 0 4.8 0 3 1 true 1.78 4.27 (at 20 °C) +small molecule DB02366 CRA_10762 1.7 -5.8 6.55e-04 g/l 361.804 100.45 134.44 38.76 3 4 2 8.37 9.52 1 4 1 true +small molecule DB02367 (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine 0.2 -3 4.59e-01 g/l 435.516 142.11 101.32 43.6 7 7 3 8.71 -4.9 0 2 1 true +small molecule DB02368 N-Acetyl-L-Citrulline -2 -1.8 3.57e+00 g/l 217.2224 121.52 50.77 21.5 6 4 4 3.87 -1.1 -1 0 1 true +small molecule DB02369 3-Aza-2,3-Dihydrogeranyl Diphosphate 1.18 -1.1 2.79e+01 g/l 314.1892 125.02 68.53 28.2 9 6 0 1.76 9.6 -1 0 1 true +small molecule DB02370 Nz-(1-Carboxyethyl)-Lysine -2.5 -1.2 1.43e+01 g/l 218.2502 112.65 53.16 23 8 6 4 1.66 10.68 0 0 1 true +small molecule DB02371 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid -2.3 -0.98 2.40e+01 g/l 229.251 127.09 47.82 21.22 7 7 5 -1.5 8.06 0 0 1 true +small molecule DB02372 2,5-Dimethylpyrimidin-4-Amine 0.4 -0.44 4.44e+01 g/l 123.1558 51.8 37.4 13.28 0 3 1 6.35 0 1 1 true +small molecule DB02373 Adenosine Monotungstate -1.2 -1.5 1.58e+01 g/l 500.09 186.07 68.55 30.45 4 10 5 12.3 4.99 0 3 1 +small molecule DB02374 Xylose-Derived Imidazole -1.4 -0.83 2.51e+01 g/l 170.1659 78.51 39.75 16.28 0 4 3 12.36 5.61 0 2 1 true +small molecule DB02375 Myricetin 1.66 -3 3.01e-01 g/l 318.2351 147.68 78.84 29.47 1 8 6 6.43 -4.1 -1 3 1 +small molecule DB02376 D-Gluconhydroximo-1,5-Lactam -2.6 -0.34 8.84e+01 g/l 192.1699 125.54 40.55 17.53 1 7 6 9.57 0.6 0 1 1 +small molecule DB02377 Guanine -0.97 -1.8 2.53e+00 g/l 150.1182 97.55 37.24 12.97 0 5 2 6.91 -2.9 -1 2 1 true -0.91 +small molecule DB02378 MMI-175 2.93 -4.7 1.55e-02 g/l 730.9343 204.06 195.87 79.34 14 7 7 11.17 -0.0096 0 2 0 +small molecule DB02379 Beta-D-Glucose -2.6 0.64 7.82e+02 g/l 180.1559 110.38 35.92 16.3 1 6 5 11.3 -3 0 1 1 true -3.24 12.9 (at 0 °C) +small molecule DB02380 2'-Deoxyinosine -1 -2.1 3.62e+00 g/l 412.1865 202.03 81.13 33.01 6 11 5 1.73 2.67 -3 3 0 -1.71 +small molecule DB02381 Nor-N-Omega-Hydroxy-L-Arginine -3.6 -1.9 2.24e+00 g/l 176.1738 131.46 61.54 16.73 4 7 6 2.08 10.57 1 0 1 +small molecule DB02382 Namn -0.93 -1.9 4.61e+00 g/l 335.2039 160.46 68.76 28.59 5 8 4 1.2 -3.7 -2 2 1 true +small molecule DB02383 Tolrestat 3.25 -4.7 7.60e-03 g/l 357.347 49.77 87.89 32.08 5 3 1 3.95 -3 -1 2 1 true +small molecule DB02384 (E)-2-Fluoro-P-Hydroxycinnamate 2.18 -2.4 8.58e-01 g/l 181.1405 60.36 56.08 16.06 2 3 1 2.97 -6 -1 1 1 true +small molecule DB02385 Neopterin -1.8 -1.6 6.26e+00 g/l 253.2147 153.95 60.11 23.35 3 8 5 9.99 0.98 0 2 1 true +small molecule DB02386 Leucine Phosphonic Acid -0.44 -0.7 3.31e+01 g/l 167.1433 83.55 38.86 15.89 3 4 3 -0.24 10.23 -1 0 1 true +small molecule DB02387 3-Hydroxyphenylalanine -2.3 -1.6 5.13e+00 g/l 181.1885 83.55 47.1 18.13 3 4 3 2 9.14 0 1 1 true +small molecule DB02388 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine 6.38 -5.4 2.23e-03 g/l 513.505 67.66 144.89 57.19 7 5 2 15.07 10.02 1 5 0 +small molecule DB02390 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide -1.1 -7.1 3.82e-05 g/l 389.29 73.7 113.15 38.74 4 2 4 14.71 8.52 2 3 1 true +small molecule DB02391 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One -1.8 -1.5 8.59e+00 g/l 268.2724 137.79 69.21 26.24 6 7 5 10.72 8.77 1 2 1 true +small molecule DB02393 D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate -1.6 -1.1 2.18e+01 g/l 308.1169 173.98 54.81 23.65 5 9 6 1.12 -3.6 -3 1 1 +small molecule DB02394 Oxiranpseudoglucose -2.2 0.82 1.16e+03 g/l 176.1672 93.45 37.35 16.35 1 5 4 12.63 -3.1 0 2 1 true +small molecule DB02395 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol 0.52 -1.7 5.38e+00 g/l 290.3144 82.54 80.46 30.95 5 5 2 13.6 -1.6 0 3 1 true +small molecule DB02396 Methylethylamine 0.13 0.85 4.18e+02 g/l 59.1103 12.03 19.44 7.72 1 1 1 10.54 1 0 1 true 0.15 +small molecule DB02397 O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine -3.2 -0.58 8.20e+01 g/l 308.2851 171.57 65.56 28.74 6 9 6 1.8 8.82 0 1 1 +small molecule DB02398 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine 1.67 -4.4 1.35e-02 g/l 318.3724 104.99 108.19 36.1 4 4 4 12.05 11.21 2 3 1 true +small molecule DB02399 L-Rhamnitol -2.2 0.46 4.76e+02 g/l 166.1724 101.15 36.86 16.25 4 5 5 12.7 -3 0 0 1 true +small molecule DB02400 5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione 2.74 -4.1 2.73e-02 g/l 356.3294 103.35 95.98 35.73 5 6 0 12.61 -4.6 0 3 1 true +small molecule DB02401 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid 0.34 -0.45 4.65e+01 g/l 130.059 96.45 25.61 9.24 1 5 2 3.4 -5.7 -2 1 1 true +small molecule DB02402 5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine 2.46 -2.9 3.47e-01 g/l 282.2973 96.28 81.16 28.89 3 5 2 16.48 7.28 1 3 1 true +small molecule DB02403 2-Fluoroaniline 1.26 -0.94 1.27e+01 g/l 111.1169 26.02 30.97 10.38 0 1 1 19.26 2.43 0 1 1 true 1.26 3.2 (at 25 °C) +small molecule DB02404 1-Deoxy-1-Thio-Heptaethylene Glycol 0.18 -3.3 1.72e-01 g/l 342.449 75.61 87 40.13 19 7 2 9.97 -2.7 0 0 1 true +small molecule DB02405 12-Bromododecanoic Acid 5.56 -5.3 1.38e-03 g/l 279.214 37.3 66.64 29.3 11 2 1 4.95 -1 0 1 true +small molecule DB02406 N-Valeric Acid 1.34 -0.4 4.03e+01 g/l 102.1317 37.3 26.47 11.23 3 2 1 5.01 -1 0 1 true 1.39 4.84 (at 25 °C) +small molecule DB02407 6-O-Cyclohexylmethyl Guanine 2.15 -2.5 8.29e-01 g/l 247.2963 89.71 68.75 26.7 3 5 2 8.98 3.77 0 3 1 true +small molecule DB02408 (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol 0.12 -0.64 4.68e+01 g/l 202.2939 78.51 55.43 23.67 7 4 4 11.2 9.33 2 1 1 true +small molecule DB02409 (1r,4s)-2-Azabornane 2.06 -1.5 4.38e+00 g/l 139.238 12.03 42.75 17.02 0 1 1 11.35 1 2 1 true +small molecule DB02410 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide -0.19 -3.9 5.96e-02 g/l 467.351 186.04 105.21 40.57 9 9 4 1.78 5.53 -1 2 1 true +small molecule DB02411 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 1.8 -3.9 8.14e-02 g/l 588.715 168.13 153.34 61.18 9 7 4 10.74 -1.1 0 3 1 +small molecule DB02412 Tetrahydropyran 1.16 -0.35 3.81e+01 g/l 86.1323 9.23 25.15 10.02 0 1 0 -4.1 0 1 1 true 0.95 +small molecule DB02413 Hydroxyethylcysteine -2.6 -0.63 3.83e+01 g/l 165.211 83.55 39.37 16.72 5 4 3 2.26 9.14 0 0 1 true +small molecule DB02414 (3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione -0.64 -1.3 1.18e+01 g/l 233.2465 75.19 58.65 22.57 2 4 1 10.44 2.77 0 3 1 true +small molecule DB02415 N-Octyl-2-Hydroxyethyl Sulfoxide 2.25 -1.9 2.30e+00 g/l 206.345 37.3 59.35 25.55 9 2 1 15.18 -2.7 0 0 1 true +small molecule DB02416 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine -1.4 -1.9 4.86e+00 g/l 395.1537 136.99 98.65 30.52 2 9 5 12.54 7.83 1 3 1 true +small molecule DB02417 2,4,6-Tribromophenol 4.2 -3.8 5.45e-02 g/l 330.799 20.23 50.91 19.92 0 1 1 6.34 -7.7 -1 1 1 true 4.13 6.8 (at 25 °C) +small molecule DB02418 (R,R)-2,3-Butanediol -0.59 0.83 6.03e+02 g/l 90.121 40.46 23.39 9.83 1 2 2 14.22 -3 0 0 1 true +small molecule DB02419 Ethyl Oxo(Piperidin-1-Yl)Acetate 1.01 -0.78 3.10e+01 g/l 185.2203 46.61 47.71 19.67 3 2 0 -4.5 0 1 1 true +small molecule DB02420 [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid, -1.9 -2.4 7.70e-01 g/l 194.1873 92.42 51.19 19.21 3 4 3 2.52 9.47 0 1 1 true +small molecule DB02421 Uridine-5'-Diphosphate-Mannose -1.4 -1.6 1.50e+01 g/l 566.3018 291.54 106.46 46.81 9 14 9 1.73 -3.6 -2 3 0 +small molecule DB02422 Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside -2.6 0 3.69e+02 g/l 372.389 169.3 79.23 35.9 5 10 7 12.34 -3 0 2 1 +small molecule DB02423 Thiopyrophosphate -0.7 193.033 104.06 32.39 12.08 2 5 3 0.89 -2 0 1 true +small molecule DB02424 Geldanamycin 2.54 -5 6.34e-03 g/l 560.6359 163.48 152.68 57.77 5 8 3 12.77 -3.3 0 2 1 +small molecule DB02425 Hexadecyl Octanoate 9.71 -7.4 1.61e-05 g/l 368.6367 26.3 114.13 51.2 22 1 0 -7 0 0 0 +small molecule DB02426 Carboxyatractyloside -0.38 -2.6 2.17e+00 g/l 786.816 296.25 168.79 75.01 14 16 6 -2.3 -0.69 -4 5 0 +small molecule DB02427 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline 2.68 -3.2 2.13e-01 g/l 339.3916 99.52 100.43 35.65 5 7 2 18.54 7.4 1 3 1 true +small molecule DB02428 Quinaldic Acid 1.44 -2.4 7.60e-01 g/l 173.1681 50.19 46.86 17.27 1 3 1 1.07 4.89 -1 2 1 true +small molecule DB02429 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide 1.88 -4 3.35e-02 g/l 308.328 89.26 77.02 29.86 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB02430 Trehalose-6-Phosphate -2.4 -1 4.06e+01 g/l 422.2764 236.06 79.21 36.07 6 13 9 1.22 -3.6 -2 2 0 +small molecule DB02431 Cytidine-5'-Triphosphate -0.34 -1.6 1.12e+01 g/l 483.1563 268.2 87.16 35.72 8 13 7 0.91 -0.54 -3 2 0 +small molecule DB02432 RU90395 2.94 -6.1 5.55e-04 g/l 661.6734 179.41 169.79 66.89 13 8 4 2.25 -1.4 -2 4 0 +small molecule DB02433 {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid -1.9 -1.4 1.78e+01 g/l 415.2253 248.91 78.9 33.79 12 13 10 -0.8 5.55 -3 0 0 +small molecule DB02434 4-(2-Thienyl)Butyric Acid 2.5 -2.6 3.80e-01 g/l 170.229 37.3 43.61 17.66 4 2 1 4.94 -8 -1 1 1 true +small molecule DB02435 Aminomethylcyclohexane -0.73 -4 1.52e-02 g/l 114.2086 27.64 46.96 14.74 1 0 1 10.22 1 1 1 true +small molecule DB02436 2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid 2.05 -5 5.67e-03 g/l 543.5656 191.36 137.05 54.59 16 9 6 2.32 -3 2 0 +small molecule DB02437 (5r)-5-Amino-6-Hydroxyhexylcarbamic Acid -2.7 -0.83 2.63e+01 g/l 176.2135 95.58 44.24 19.06 6 4 4 4.13 9.83 0 0 1 true +small molecule DB02438 3-O-Methylfructose in Linear Form -1.9 0.42 5.07e+02 g/l 194.1825 107.22 42.31 18.25 6 6 4 12.48 -3 0 0 1 true +small molecule DB02440 N-Octane 4.73 -4.5 3.37e-03 g/l 114.2285 0 38.61 16.42 5 0 0 0 0 1 true 5.18 +small molecule DB02441 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione 0.5 -2.6 4.70e-01 g/l 208.2172 86.88 53.34 21.3 3 3 3 7.42 0.046 0 2 1 true +small molecule DB02442 Dioxyselenocysteine -3.2 0.03 2.15e+02 g/l 199.04 97.46 35.23 12.47 3 5 2 1.05 7.72 0 0 1 true +small molecule DB02443 Methicillin Acyl-Serine 0.85 -2.7 9.49e-01 g/l 483.492 192.17 136.7 46 11 10 3 1.02 8.6 -1 2 1 true +small molecule DB02445 2-Deoxy-2-Amino Glucitol-6-Phosphate -2.7 -1 2.55e+01 g/l 261.1669 173.7 50.93 22.06 7 8 7 1.49 8.61 -1 0 1 +small molecule DB02446 Glutamine Hydroxamate -3 -0.47 5.50e+01 g/l 162.1439 112.65 34.87 14.79 4 5 4 1.93 9.46 0 0 1 true +small molecule DB02447 3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione -2.3 0 2.62e+02 g/l 264.1895 159.79 50.73 22.32 1 8 6 7.31 -3 0 2 1 +small molecule DB02448 N-Tridecanoic Acid 5.57 -4.7 3.91e-03 g/l 214.3443 37.3 63.28 27.95 11 2 1 4.95 -1 0 1 true +small molecule DB02449 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid 3.42 -5.7 1.14e-03 g/l 502.605 99.6 139.1 53.42 7 6 2 2.56 5.18 -1 5 1 +small molecule DB02450 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid 2.38 -3.3 1.56e-01 g/l 342.3426 93.06 87.84 34.75 7 6 2 3.62 -4.7 -2 3 1 true +small molecule DB02452 Thymidine-5'-Triphosphate -0.09 -1.8 7.78e+00 g/l 482.1683 238.69 88.03 36.43 8 11 6 0.9 -3.2 -3 2 0 +small molecule DB02453 Trihydroxyantimonite(Iii) -1.6 172.78 60.69 7.69 5.76 0 3 3 18.37 -0.85 0 0 1 true +small molecule DB02454 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate -2.9 -2 3.25e+00 g/l 317.1952 165.84 68.11 26.83 3 9 4 0.84 4.93 -2 3 1 true +small molecule DB02455 Fluoresceinylthioureido 2.79 -4.2 3.08e-02 g/l 435.472 111.38 139.8 46.46 3 6 4 3.68 0.98 -1 4 1 true +small molecule DB02456 Cytosine Arabinose-5'-Phosphate -2 -1.3 1.63e+01 g/l 323.1965 175.14 65.42 27.03 4 9 5 1.23 -0.62 -2 2 1 true +small molecule DB02457 Undecyl-Phosphinic Acid Butyl Ester 6.08 -6.2 1.83e-04 g/l 276.3951 26.3 80.31 35.02 14 1 0 -6.6 0 0 1 true +small molecule DB02458 Glutathione S-(2,4 Dinitrobenzene) -1.3 -4.2 3.19e-02 g/l 473.415 250.46 108.34 43.28 13 11 5 1.6 9.31 -1 1 0 +small molecule DB02459 4-Guanidinobenzoic Acid -0.34 -2.3 9.20e-01 g/l 179.176 99.2 59.45 17.62 2 5 4 4.02 10.26 0 1 1 true +small molecule DB02460 Hydrogenobyrinic Acid 1.19 -4.8 1.43e-02 g/l 880.9763 310.21 225.65 91.62 18 18 8 3.09 8.71 -4 5 0 +small molecule DB02461 S-Methyl Phosphocysteine -2.3 -0.89 2.76e+01 g/l 215.165 120.85 43.35 18.23 5 6 4 1.49 9.2 -1 0 1 true +small molecule DB02462 Thiocoumarin 2.71 -3 2.95e-01 g/l 263.355 29.54 77.52 28.9 5 3 0 9.46 1 2 1 true +small molecule DB02463 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine 0.79 -4.1 2.25e-02 g/l 252.2912 87.63 86.61 28.04 2 2 4 9.64 11.23 1 3 1 true +small molecule DB02464 Benzylamine 0.9 -1 9.71e+00 g/l 107.1531 26.02 34.53 12.32 1 1 1 9.51 1 1 1 true 1.09 9.33 (at 25 °C) +small molecule DB02465 Methoxy arachidonyl fluorophosphonate 6.87 -6 3.80e-04 g/l 370.4815 26.3 112.68 42.65 16 1 0 -8.5 0 0 0 +small molecule DB02466 4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid 5.84 -6.5 1.12e-04 g/l 362.4614 54.37 109.66 42.3 4 3 1 4.11 -7.3 -1 3 1 +small molecule DB02467 S-Oxymethionine -2.4 -0.49 5.40e+01 g/l 165.211 80.39 39.34 16.07 4 4 2 1.74 9.11 0 0 1 true +small molecule DB02468 12-Phenylheme 0.65 -6.1 5.68e-04 g/l 694.599 92.22 194.38 77.28 9 4 2 3.19 0 9 1 +small molecule DB02469 4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside -2.1 0.65 7.22e+02 g/l 163.1717 95.94 36.04 15.76 0 5 4 11.32 8.56 1 1 1 true +small molecule DB02470 D-Glycero-D-Mannopyranose-7-Phosphate -2.3 -0.92 3.46e+01 g/l 290.1618 177.14 52.76 23.46 4 9 7 1.49 -3.5 -2 1 1 +small molecule DB02471 Nojirimycine Tetrazole -2.1 -0.63 4.78e+01 g/l 202.168 124.52 55.34 17.39 1 7 4 12.05 -1.9 0 2 1 true +small molecule DB02472 6-Hydroxy-7,8-Dihydro Purine Nucleoside -1.6 -0.94 3.14e+01 g/l 270.242 131.2 64.49 25.22 2 9 5 12.39 1.79 0 3 1 true +small molecule DB02473 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 3.79 -5 4.23e-03 g/l 384.4736 91.33 129.58 44.47 4 4 3 11.76 11.11 1 4 1 true +small molecule DB02474 Bmsc-0013 -1.6 -1.1 2.74e+01 g/l 350.3648 157.58 80.11 36.05 9 7 6 11.48 -0.85 0 1 1 +small molecule DB02475 Deoxyguanidinoproclavaminic acid -1.4 -2.2 1.38e+00 g/l 228.2483 119.51 66.4 23.32 6 6 4 3.6 12.23 0 1 1 true +small molecule DB02477 [Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine 3.59 -5.3 2.99e-03 g/l 596.8038 151.37 168.82 68.86 19 6 5 12.2 10.2 2 3 0 +small molecule DB02479 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide 2.71 -4 4.11e-02 g/l 371.453 94.19 101.55 39.42 6 3 2 9.95 -0.47 0 3 1 true +small molecule DB02480 (S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate 0.01 -1.5 1.01e+01 g/l 343.003 133.52 57.8 24.12 7 6 4 1.78 -3.2 -2 0 1 true +small molecule DB02481 N-Benzylformamide 1.08 -1.5 3.97e+00 g/l 135.1632 29.1 39.48 14.42 2 1 1 16.11 -0.96 0 1 1 true +small molecule DB02482 Phosphonothreonine -1.9 -0.93 2.35e+01 g/l 199.0991 130.08 37.33 15.51 4 6 4 1.21 9.47 -2 0 1 true +small molecule DB02483 Etheno-Nad -1.3 -2.2 3.50e+00 g/l 583.3371 269.91 117.52 49.39 9 14 7 1.86 4.97 -2 5 0 +small molecule DB02484 Cytidine 5'-Diphosphoglycerol -1.6 -1.6 1.22e+01 g/l 477.255 251.13 93.03 39.32 10 12 7 1.86 -0.52 -2 2 0 +small molecule DB02485 Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid -2.7 -1.2 3.63e+01 g/l 614.4511 320.69 125.42 54.27 11 16 10 1.48 -0.77 -2 3 0 +small molecule DB02486 2-Hydroxyethyl Disulfide -0.03 -0.63 3.65e+01 g/l 154.251 40.46 39.9 15.96 5 2 2 15.14 -2.6 0 0 1 true +small molecule DB02488 1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly) -0.5 -1.8 4.87e+00 g/l 271.3128 116.22 68.94 27.95 6 6 3 10.08 7.36 1 1 1 true +small molecule DB02489 9-Methylguanine -0.66 -1.3 8.33e+00 g/l 165.1527 89.85 43.42 15.58 0 5 2 11.62 1.22 0 2 1 true +small molecule DB02490 (Diaminomethyl-Methyl-Amino)-Acetic Acid -3.8 0.49 4.12e+02 g/l 133.149 92.58 32.21 12.93 3 5 3 4.74 6.76 -1 0 1 true +small molecule DB02491 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine 4.45 -4.9 6.03e-03 g/l 451.992 76.3 130.63 50.03 7 6 2 13.61 9.88 2 4 1 true +small molecule DB02492 Ghavamiol -1.9 -0.61 8.94e+01 g/l 316.306 182.8 62.99 29.09 7 10 5 13.14 6.98 1 1 1 true +small molecule DB02493 Hydantocidin-5'-Phosphate -2 -1.4 1.28e+01 g/l 298.144 174.65 53.88 23.23 3 8 6 1.22 -3.7 -2 2 1 +small molecule DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid 0.84 -1.2 9.80e+00 g/l 166.1739 57.53 43.46 16.7 3 3 2 4.02 -3.8 -1 1 1 true +small molecule DB02495 9-(4-hydroxybutyl)-N2-phenylguanine 1.44 -2.6 7.75e-01 g/l 299.3278 91.54 85.06 31.23 6 5 3 9.43 0.8 0 3 1 true +small molecule DB02496 1-Deoxy-D-xylulose 5-phosphate -1.9 -0.89 2.76e+01 g/l 214.1104 124.29 40.77 17.18 5 6 4 1.48 -3.6 -2 0 1 true +small molecule DB02497 L-Alpha-Glycerophosphorylserine -2.8 -1.1 1.96e+01 g/l 259.151 159.54 49.65 21.6 8 7 5 1.51 9.38 -1 0 1 true +small molecule DB02498 Carba-Nicotinamide-Adenine-Dinucleotide -1.9 -2.5 2.06e+00 g/l 661.4523 311.86 144.61 58.32 11 14 7 1.87 5 -1 5 0 +small molecule DB02499 Dinor-N(Omega)-Hydroxy-L-Arginine -3.8 -1.1 1.17e+01 g/l 162.1472 133.96 46.38 14.94 3 7 5 1.82 10.05 0 0 1 true +small molecule DB02500 6-(Dihydroxy-Isobutyl)-Thymine -1 -1.4 8.62e+00 g/l 214.2185 98.66 53.5 20.89 4 4 4 10 -2.6 0 1 1 true +small molecule DB02501 N~2~-Succinylarginine -1.5 -2.8 4.10e-01 g/l 274.2737 165.6 74.26 26.85 9 8 6 3.28 12.15 -1 0 1 +small molecule DB02502 8-Hydroxy-2'-Deoxyguanosine -1.7 -1.3 1.48e+01 g/l 283.2407 155.22 64.56 26.12 2 8 5 10.09 1.59 0 3 1 true +small molecule DB02503 4-(Carboxyvin-2-Yl)Phenylboronic Acid 1.09 -3 2.08e-01 g/l 191.976 77.76 47.61 19.8 3 4 3 3.66 -5.4 -1 1 1 true +small molecule DB02504 [3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid 2.07 -4.1 3.38e-02 g/l 416.4074 114.78 111.59 43.47 9 5 3 1.81 -2.2 -1 3 1 true +small molecule DB02505 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) 6.7 -6.1 4.26e-04 g/l 592.7703 78.53 176.55 69.36 14 4 1 12.62 6.77 0 5 0 +small molecule DB02506 2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid 1.32 -4.9 4.20e-03 g/l 335.4809 72.55 97.36 39.68 11 4 2 4.1 10.59 0 1 1 true +small molecule DB02507 4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One 2.41 -3.8 4.72e-02 g/l 308.3279 63.6 86.86 32.03 4 3 1 6.33 -6.6 -1 3 1 true +small molecule DB02508 Isopentyl Pyrophosphate 0.22 -1.4 9.07e+00 g/l 248.108 113.29 48.43 19.88 6 5 3 1.78 -2 0 1 true +small molecule DB02509 Farnesol 4.84 -3.6 5.87e-02 g/l 222.3663 20.23 74.98 28.64 7 1 1 16.33 -2.2 0 0 1 true +small molecule DB02510 '5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine -1.5 -2 4.09e+00 g/l 443.435 203.81 99.71 41.76 5 12 5 2.73 9.4 0 4 0 +small molecule DB02511 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine 0.7 -4.8 7.14e-03 g/l 422.4306 142.11 117.43 43.81 9 8 5 1.69 8.84 0 3 1 true +small molecule DB02512 1,6-Fructose Diphosphate (Linear Form) -1.6 -1.4 1.36e+01 g/l 340.1157 211.28 59.31 25.23 9 10 7 1.01 -3.5 -4 0 0 +small molecule DB02513 5-Methyl-2-(1-Methylethyl)Phenol 3.16 -2.4 6.43e-01 g/l 150.2176 20.23 47.27 17.84 1 1 1 10.59 -5.2 0 1 1 true 3.30 10.6 (at 20 °C) +small molecule DB02514 (2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate 0.76 -3.1 2.10e-01 g/l 225.1147 83.5 63.07 18.58 4 4 0 3.1 -1 1 1 true +small molecule DB02515 3-Phosphoglycerol -1.8 -0.75 3.06e+01 g/l 172.0737 107.22 31.39 13.58 4 5 4 1.51 -3 -2 0 1 true +small molecule DB02516 O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl) 3'-Phospho-Adenosine -1.5 -2.4 3.51e+00 g/l 910.718 386.69 211.09 83.96 24 18 9 0.83 4.95 -3 3 0 +small molecule DB02517 D-Glutamic Acid -3.5 -0.26 8.06e+01 g/l 147.1293 100.62 31.29 13.49 4 5 3 1.88 9.54 -1 0 1 true +small molecule DB02518 N-Acetylalanine -0.53 -0.48 4.36e+01 g/l 131.1299 66.4 29.94 12.53 2 3 2 3.89 -1.5 -1 0 1 true +small molecule DB02519 Indirubin-5-Sulphonate 0.73 -3.7 6.39e-02 g/l 342.326 112.57 89.62 32.97 1 6 3 -2.1 -2.8 -1 4 1 true +small molecule DB02520 Diethylcarbamodithioic Acid 3.1 -2.9 1.86e-01 g/l 149.278 3.24 45.02 16.14 2 0 1 2 -1 0 1 true +small molecule DB02521 2,5,7-Trihydroxynaphthoquinone 1.33 -1.9 2.40e+00 g/l 206.1516 94.83 52.11 18.31 0 5 3 7.12 -4.5 0 2 1 true +small molecule DB02522 Phosphonopyruvate -1.9 -0.95 1.88e+01 g/l 168.042 111.9 28.98 11.91 3 6 3 1.64 -10 -2 0 1 true +small molecule DB02523 5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine 0.43 -2.3 1.96e+00 g/l 357.409 154.56 88.11 35.88 6 9 4 12.44 5.08 1 3 1 true +small molecule DB02524 Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate 0.16 -2.4 3.22e+00 g/l 717.2617 400.58 149.05 53.94 10 21 5 0.89 5 -4 5 0 +small molecule DB02525 D-Galactohydroximo-1,5-Lactam -2.6 -0.34 8.84e+01 g/l 192.1699 125.54 40.55 17.53 1 7 6 9.57 0.6 0 1 1 +small molecule DB02526 CRA_10655 1.14 -4.9 4.88e-03 g/l 336.3877 112.58 127.95 37.45 4 4 3 9.14 10.6 1 4 1 true +small molecule DB02527 Cyclic Adenosine Monophosphate -2.3 -2 3.58e+00 g/l 329.2059 154.84 70.29 28.21 1 8 3 1.83 4.99 -1 4 1 true -2.96 +small molecule DB02528 Tetrazolyl Histidine -0.99 -1.6 4.97e+00 g/l 206.1847 112.47 65.58 19.05 4 7 1 15.95 7.45 1 2 1 true +small molecule DB02529 5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid -0.93 -0.86 4.13e+01 g/l 301.3388 121.96 73.37 30.69 5 6 3 3.63 9.1 0 1 1 true +small molecule DB02530 Gamma(Amino)-Butyric Acid -3 0.55 3.65e+02 g/l 103.1198 63.32 25.46 10.62 3 3 2 4.53 10.22 0 0 1 true +small molecule DB02531 Isobutyric Acid 0.78 0.35 1.97e+02 g/l 88.1051 37.3 21.85 9.12 1 2 1 4.87 -1 0 1 true 0.94 4.84 (at 20 °C) +small molecule DB02532 2,4,6-Triaminoquinazoline -0.27 -1.5 5.51e+00 g/l 175.1906 103.84 53.16 17.77 0 5 3 18.65 7.43 1 2 1 true +small molecule DB02533 Aminoguanidine -1.8 -0.95 8.36e+00 g/l 74.0851 87.92 40.84 6.88 0 4 4 12.01 1 0 1 true +small molecule DB02534 2-Allylphenol 2.4 -1.6 3.06e+00 g/l 134.1751 20.23 42.33 14.83 2 1 1 9.33 -6 0 1 1 true +small molecule DB02535 Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide -0.51 -2.5 1.15e+00 g/l 331.388 133.74 82.23 35.17 10 6 3 10.07 9.33 1 1 1 true +small molecule DB02536 (2r)-2,3-Dihydroxypropanal -1.6 0.96 8.14e+02 g/l 90.0779 57.53 19.46 8.05 2 3 2 12.8 -3 0 0 1 true +small molecule DB02537 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine -0.37 -4 3.42e-02 g/l 386.3985 142.11 106.02 40.47 9 8 5 1.69 8.84 0 2 1 true +small molecule DB02538 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide 2.01 -3.9 3.71e-02 g/l 267.2859 72.18 76.64 28.3 2 4 1 12.02 5.39 0 3 1 true +small molecule DB02539 S-Ethylisothiourea 0.03 -1.3 4.77e+00 g/l 104.174 49.87 39.78 10.96 2 2 2 10.59 1 0 1 true +small molecule DB02540 (10S)-10-Formyl-5,8,10-Trideazafolic Acid 0.73 -4.1 3.92e-02 g/l 482.4428 208.48 122.11 46.33 10 10 6 2.75 5.23 -3 3 0 +small molecule DB02541 4-Hydroxybutan-1-Aminium -2.5 -0.72 2.41e+01 g/l 90.1442 47.87 37.01 10.96 3 1 2 15.97 9.9 1 0 1 true +small molecule DB02542 (4s)-5-Fluoro-L-Leucine -2.4 -0.38 6.20e+01 g/l 149.1634 63.32 34.33 14.42 4 3 2 2.52 9.52 0 0 1 true +small molecule DB02543 Pyrrole-2-Carboxylate 0.34 0.69 6.21e+02 g/l 109.0828 53.02 37.28 9.47 1 3 0 1.75 5.14 -1 1 1 true +small molecule DB02544 N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine 6.6 -5.9 6.02e-04 g/l 459.442 25.36 122.98 49.1 11 3 0 9.42 1 3 0 +small molecule DB02545 Fexaramine 6.54 -6.3 2.33e-04 g/l 496.6398 49.85 151.19 57.45 9 3 0 4.82 0 4 1 +small molecule DB02546 Vorinostat 1.88 -3.6 7.16e-02 g/l 264.3202 78.43 73.81 28.39 8 3 3 8.91 -3.5 0 1 1 true 9.2 2 hours +small molecule DB02547 Guanosine-5'-Diphosphate-Rhamnose -1.7 -1.9 7.04e+00 g/l 589.3417 307.2 116.97 50.2 8 15 9 1.93 1.31 -2 4 0 +small molecule DB02548 Sorbitol 6-phosphate -2.3 -0.99 2.66e+01 g/l 262.1517 167.91 49.28 21.66 7 8 7 1.49 -3 -2 0 1 +small molecule DB02549 3'-O-Acetylthymidine-5'-Diphosphate -0.41 -1.9 5.43e+00 g/l 444.225 198.23 86.31 36.47 8 9 4 1.77 -4.2 -2 2 1 true +small molecule DB02550 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine 3.86 -4.3 2.00e-02 g/l 433.864 97.31 112.65 43.11 8 7 1 17.67 0.99 0 3 1 true +small molecule DB02551 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 2.53 -4.8 5.38e-03 g/l 372.4629 91 125.34 42.89 4 4 4 12.15 11.23 2 4 1 true +small molecule DB02552 Geranyl Diphosphate 1.63 -2.5 9.02e-01 g/l 314.2091 113.29 72.93 28.52 8 5 3 1.77 -2 0 1 true +small molecule DB02553 Glutathionylspermidine Disulfide -3.7 -4.1 7.47e-02 g/l 867.092 377.34 220.19 94.17 37 16 14 1.44 10.99 4 0 0 +small molecule DB02554 Sulfoquinovose-Uridine-C1,5'-Diphosphate -1.2 -1.4 2.45e+01 g/l 630.366 325.68 114.85 51.32 10 16 9 -1.3 -3.7 -3 3 0 +small molecule DB02555 SP4160 4.72 -5 6.16e-03 g/l 685.644 169.96 194.97 72.99 12 8 4 12.8 10.6 1 4 0 +small molecule DB02556 D-Phenylalanine -1.4 -1.6 4.14e+00 g/l 165.1891 63.32 45.12 17.13 3 3 2 2.47 9.45 0 1 1 true +small molecule DB02557 Phosphoramidon -0.04 -2.8 8.39e-01 g/l 542.496 207.77 127.43 51.59 11 10 7 2.48 5.19 -2 3 0 +small molecule DB02558 N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine 2.94 -4.8 7.12e-03 g/l 400.491 95.5 108.8 41.48 9 4 4 3.85 -3.9 -1 2 1 true +small molecule DB02559 6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine 0.33 -2.9 4.15e-01 g/l 307.4774 79.34 89.02 36.58 2 5 4 11.12 2 4 1 true +small molecule DB02560 D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine -1.8 -3.1 2.58e-01 g/l 345.564 142.11 78.05 33.8 8 7 5 1.69 8.34 -1 1 1 true +small molecule DB02561 Beta-D-Fructopyranose -2.5 0.82 1.19e+03 g/l 180.1559 110.38 36.36 16.02 1 6 5 10.29 -3.5 0 1 1 true +small molecule DB02562 Quinonoid 7,8-Tetrahydrobiopterin -1.4 -2.2 1.42e+00 g/l 239.2312 132.66 57.03 22.98 2 8 4 13.3 3.47 0 2 1 true +small molecule DB02563 Hexanoyl-Coenzyme A 0.07 -2.4 3.67e+00 g/l 865.677 363.63 190.64 79.56 24 17 9 0.83 4.95 -4 3 0 +small molecule DB02565 4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide 2.6 -3.1 2.20e-01 g/l 307.388 82 86.79 35.16 10 4 2 11.74 3.49 0 1 1 true +small molecule DB02566 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid 0.31 -1.9 2.99e+00 g/l 235.2359 90.65 61.69 23.66 2 5 3 0.99 4.63 -1 2 1 true +small molecule DB02567 PD173955 5.09 -5.9 6.16e-04 g/l 443.349 58.12 120.63 45.05 3 4 1 12.99 1.51 0 4 1 +small molecule DB02568 Peldesine 0.54 -3.3 1.21e-01 g/l 241.2486 96.16 67.97 23.91 2 5 3 10.49 5.39 0 3 1 true +small molecule DB02569 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate -0.2 -1.9 4.53e+00 g/l 384.1731 171.93 77.06 30.35 6 8 4 1.77 -4.2 -2 2 1 true +small molecule DB02570 PD150606 3.24 -3.8 4.48e-02 g/l 308.136 37.3 62.95 24.21 3 2 2 3.32 -1 1 1 true +small molecule DB02571 2-Amino-6-Oxo-Hexanoic Acid -2.2 -0.47 4.94e+01 g/l 145.1564 80.39 34.96 14.58 5 4 2 2.25 9.33 0 0 1 true +small molecule DB02572 BV4 1.04 -4.2 1.02e-01 g/l 1794.9032 636.02 451.36 197.31 64 39 17 12.01 8.63 4 8 0 +small molecule DB02573 2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate -2.3 -2.4 2.42e+00 g/l 540.4238 242.99 121.81 50.25 8 13 5 1.86 5 -1 5 0 +small molecule DB02574 BV2 -0.03 -3.2 6.91e-01 g/l 1198.2335 464.24 294.25 125.99 32 25 13 12.01 8.88 3 6 0 +small molecule DB02576 F-Loop of Vitamin B12 -2.7 -0.05 9.99e+01 g/l 76.1176 47.87 31.92 8.77 1 1 2 15.3 9.6 1 0 1 true -0.96 9.94 (at 10 °C) +small molecule DB02577 Mesoheme 0.29 -5.6 1.61e-03 g/l 616.487 92.22 169.77 69.61 8 4 2 3.28 0 8 1 +small molecule DB02578 Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine -1.6 -2.5 1.33e+00 g/l 374.3895 192.37 110.02 37.33 12 7 5 3.2 8.14 -1 0 1 true +small molecule DB02579 Acrylic Acid 0.46 0.23 1.23e+02 g/l 72.0627 37.3 17.29 6.38 1 2 1 4.72 -1 0 1 true 0.35 4.26 (at 25 °C) +small molecule DB02580 1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane -0.12 -2.1 2.13e+00 g/l 266.3312 55.38 68.23 31.57 15 6 0 -3.4 0 0 1 true +small molecule DB02581 5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid 3.38 -4 7.18e-02 g/l 662.564 188.8 189.92 68.46 12 9 5 3.13 11.36 0 4 0 +small molecule DB02582 D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline -1.8 -2.6 8.19e-01 g/l 361.414 158.82 86.91 36.11 11 7 6 1.94 9.15 -1 0 0 +small molecule DB02583 N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine 2.14 -3 3.53e-01 g/l 340.3797 112.41 99.84 36.41 5 8 2 16.08 4.3 0 3 1 true +small molecule DB02585 4-(Hydroxymethyl)Benzamidine -0.18 -2.1 1.18e+00 g/l 150.1778 70.1 54.55 15.95 2 3 3 14.97 11.47 1 1 1 true +small molecule DB02586 4,7-Dimethyl-[1,10]Phenanthroline 3.27 -3.9 2.48e-02 g/l 208.2585 25.78 63.98 23.5 0 2 0 5.59 0 3 1 true +small molecule DB02587 Forskolin 1.28 -2.6 1.10e+00 g/l 410.5012 113.29 104.47 43.33 3 6 3 11.57 -3 0 3 1 true +small molecule DB02588 Moxalactam Derivative 0.81 -2.3 2.13e+00 g/l 406.3435 162.7 94.37 37.65 6 9 4 3.02 -4 -2 3 1 true +small molecule DB02589 Se-Ethyl-Isoselenourea -0.25 -1.4 6.60e+00 g/l 151.07 49.87 45.1 10.34 2 2 2 9.71 1 0 1 true +small molecule DB02590 Abequose -1.7 0.76 8.48e+02 g/l 148.1571 69.92 33.28 14.5 0 4 3 11.43 -3.2 0 1 1 true +small molecule DB02591 5,6-Dimethylbenzimidazole 1.88 -1.9 2.08e+00 g/l 145.1812 25.78 44.17 16.1 0 2 0 2.68 0 2 1 true 2.35 +small molecule DB02592 Carbaphosphonate -2.7 -0.81 4.21e+01 g/l 270.1737 155.52 53.73 22.75 3 8 6 1.8 -3.2 -2 1 1 +small molecule DB02593 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid 1.36 -2.4 1.27e+00 g/l 322.2669 122.52 77.56 30.56 2 8 3 2.25 -4 -2 3 1 true +small molecule DB02594 2'-Deoxycytidine -1.9 -1.2 1.59e+01 g/l 227.2172 108.38 53.03 21.54 2 6 3 13.89 -0.0012 0 2 1 true -1.77 +small molecule DB02595 Bulgecin A -1.3 -2 5.61e+00 g/l 552.551 271.93 121.67 49.97 11 13 8 -1.9 8.56 -1 2 0 +small molecule DB02596 Alpha,Beta-Methyleneadenosine-5'-Triphosphate -1.1 -2.1 4.29e+00 g/l 505.2082 269.9 98.17 39.43 8 14 7 1.03 4.99 -3 3 0 +small molecule DB02597 [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala 3.23 -4.6 1.04e-02 g/l 380.502 95.5 102.51 41.19 11 4 4 3.83 -3.4 -1 1 1 true +small molecule DB02598 N-Alpha-Acetyl-3,5-Diiodotyrosylglycine 2.56 -3.5 1.53e-01 g/l 532.0696 115.73 96.07 38.27 6 5 4 2.54 -1.4 -1 1 1 +small molecule DB02599 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One 1.34 -2.8 4.35e-01 g/l 264.347 93.5 77.71 28.69 4 4 3 11.4 5.87 0 2 1 true +small molecule DB02600 5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid -1.3 -2 3.15e+00 g/l 284.3514 101.65 74.69 30.35 6 5 3 4.38 9.33 0 1 1 true +small molecule DB02601 4-Hydroxyphenylglycine -2.4 -1.4 7.44e+00 g/l 167.162 83.55 42.34 16.18 2 4 3 1.74 8.75 0 1 1 true +small molecule DB02602 AL7182 1.17 -3.3 2.06e-01 g/l 374.456 106.77 85.14 36.25 3 5 1 8.18 -4.8 0 3 1 true +small molecule DB02603 1-Amino-6-Cyclohex-3-Enylmethyloxypurine 2.55 -2.9 2.88e-01 g/l 246.3082 76.82 70.35 27.29 3 4 2 9.23 5.45 0 3 1 true +small molecule DB02604 2-Deoxy-Glucose-6-Phosphate -2.1 -0.86 3.34e+01 g/l 244.1364 136.68 45.29 20.16 3 7 5 1.22 -3.3 -2 1 1 true +small molecule DB02606 2-Butanol 0.66 0.42 1.95e+02 g/l 74.1216 20.23 21.95 9.03 1 1 1 17.69 -1.6 0 0 1 true 0.61 17.6 (at 25 °C) +small molecule DB02607 Adenosine Phosphonoacetic Acid -2.6 -2.1 2.97e+00 g/l 389.2579 203.14 83.34 33.77 6 11 5 1.64 4.99 -1 3 0 +small molecule DB02608 N-Acetyl-P-Nitrophenylserinol 0.13 -1.9 2.97e+00 g/l 254.2393 115.38 63.22 24.07 5 5 3 12.45 -0.98 0 1 1 true +small molecule DB02609 4-Hydroxy-L-Threonine-5-Monophosphate -2.4 -0.98 2.27e+01 g/l 215.0985 150.31 38.88 16.89 5 7 5 1.31 8.93 -2 0 1 true +small molecule DB02610 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide 2.66 -4.4 1.42e-02 g/l 380.29 89.26 77.89 30.26 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB02611 Balanol Analog 1 1.37 -3.5 1.04e-01 g/l 370.3991 107.89 99.71 38.6 5 5 4 8.17 9.67 1 3 1 true +small molecule DB02613 Decylamine-N,N-Dimethyl-N-Oxide 1.34 -5.5 6.63e-04 g/l 201.3489 26.88 63.51 26.83 9 1 0 4.17 0 0 1 true +small molecule DB02614 1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid 0.02 -2.7 4.91e-01 g/l 251.044 106.86 59.67 25.27 5 5 4 4.04 -0.97 -1 1 1 true +small molecule DB02615 Compound 19 5.69 -5.4 1.78e-03 g/l 463.588 62.16 132.46 51.15 6 5 2 9.55 9 1 5 1 +small molecule DB02616 FR117016 3.23 -3.8 5.78e-02 g/l 369.467 118 101.44 39.87 5 6 4 12.4 7.93 1 4 1 true +small molecule DB02617 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane 4.99 -4.9 4.72e-03 g/l 341.275 38.05 91.66 35.84 8 2 1 13.42 6.77 0 2 1 true +small molecule DB02618 Ethyl Dimethyl Ammonio Propane Sulfonate -1.5 -3 2.54e-01 g/l 195.28 57.2 59.08 20.47 5 3 0 -0.87 0 0 1 true +small molecule DB02619 Bromo-Dodecanol 5.28 -5.6 6.23e-04 g/l 265.23 20.23 66.91 29.32 11 1 1 16.84 -2 0 0 1 true +small molecule DB02620 Sp7343-Sp7964 0.88 -4 4.50e-02 g/l 469.578 150.38 118.94 47.97 11 7 4 3.74 0.17 -1 2 1 true +small molecule DB02621 Latrunculin A 3 -4.3 2.04e-02 g/l 421.55 84.86 115.96 44.78 1 4 2 11.36 -4.4 0 3 1 true +small molecule DB02622 2-(Oxalyl-Amino)-Benzoic Acid 0.36 -2.4 9.22e-01 g/l 209.1556 103.7 49.97 18.53 3 5 3 2.11 -6.9 -2 1 1 true +small molecule DB02623 Aminophosphonic Acid-Guanylate Ester -1.5 -2 4.05e+00 g/l 442.2158 254.07 87.9 35.64 6 11 7 0.42 1.59 -2 3 0 +small molecule DB02624 Homoserine Lactone -1.4 0.84 6.95e+02 g/l 101.1039 52.32 23.41 9.47 0 2 1 7.33 1 1 1 true +small molecule DB02625 (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid 0.38 -1.1 1.64e+01 g/l 189.209 77.84 45.8 19.17 6 4 2 4.4 -5.7 -1 0 1 true +small molecule DB02626 Phenylferricrocin-Iron -5 833.667 296.22 191.17 79.61 14 12 9 7.93 -5.7 0 2 0 +small molecule DB02627 4,4'-Biphenyldiboronic Acid 1.6 -3.8 4.18e-02 g/l 241.843 80.92 60.29 26.86 3 4 4 8.44 -5.4 0 2 1 true +small molecule DB02628 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide 2.26 -4.1 3.62e-02 g/l 442.5942 90.54 124.46 49.19 7 4 3 12.54 8.6 1 3 1 true +small molecule DB02629 Inhibitor Bea403 2.72 -4.4 2.82e-02 g/l 688.7137 157.58 177.85 70.24 13 8 6 11.05 -3.1 0 6 0 +small molecule DB02630 L-Xylitol 5-Phosphate -2.1 -0.91 2.85e+01 g/l 232.1257 147.68 43.31 19.12 6 7 6 1.49 -3 -2 0 1 +small molecule DB02631 5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione -0.21 -2.5 7.31e-01 g/l 242.662 85.29 69.89 22.08 2 4 3 7.85 11.55 1 2 1 true +small molecule DB02632 1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose -0.63 -1.3 1.44e+01 g/l 301.2494 145.2 67.51 27.41 4 8 4 12.2 -3 0 2 1 true +small molecule DB02633 Cibacron Blue 0.93 -4.7 1.68e-02 g/l 774.157 298.03 185.03 73.04 9 18 7 -5.6 0.78 -3 6 0 +small molecule DB02635 N-[O-Phosphono-Pyridoxyl]-Isoleucine -0.15 -2.7 6.91e-01 g/l 362.3154 149.21 85.59 34.72 9 8 5 1.19 10.25 -2 1 1 true +small molecule DB02636 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid 2.53 -3.7 7.47e-02 g/l 357.2711 131.04 87.75 33.24 3 8 2 3.32 -4.5 -1 4 1 true +small molecule DB02637 Oxaloacetate Ion -0.53 -0.44 5.42e+01 g/l 131.0636 94.5 35.17 9.68 3 5 1 2.41 -9.9 -2 0 1 true +small molecule DB02638 Terlipressin -1.6 -3.9 1.67e-01 g/l 1227.372 512.85 305.18 123.88 25 17 16 9.43 10.26 2 4 0 +small molecule DB02639 4-Methylumbelliferyl-Alpha-D-Glucose -0.34 -1.8 5.11e+00 g/l 338.3093 125.68 79.96 32.79 3 7 4 12.2 -3 0 3 1 true +small molecule DB02640 Fumagillin 4.45 -4.8 6.73e-03 g/l 460.5598 105.59 130.34 51.18 11 6 2 4.88 -3 -1 2 1 true +small molecule DB02641 Heptanamide 1.81 -1.5 3.79e+00 g/l 129.2001 43.09 37.5 15.7 5 1 1 17.12 -0.58 0 0 1 true +small molecule DB02642 [[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate 0.05 -1.9 2.87e+00 g/l 245.169 95.86 56.18 22.23 5 4 3 1.55 -1 1 1 true +small molecule DB02643 N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate 0.35 -6.3 1.89e-04 g/l 336.554 54.37 106.13 41.89 15 3 1 -0.8 0 0 1 true +small molecule DB02644 N-Omega-Propyl-L-Arginine 0.06 -1.7 4.99e+00 g/l 217.2886 112.97 68.77 24.81 7 5 5 2.29 12.73 1 0 1 true +small molecule DB02645 3,4-Epoxybutyl-Alpha-D-Glucopyranoside -1.9 0.23 4.21e+02 g/l 250.2457 111.91 54.28 24.65 5 7 4 12.21 -3 0 2 1 true +small molecule DB02646 Nitrosoethane 0.5 -0.14 4.33e+01 g/l 59.0672 29.43 14.59 5.82 1 1 0 17.84 -1.6 0 0 1 true +small molecule DB02647 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide 2.59 -3.1 1.66e-01 g/l 227.2618 57.78 66.52 24.79 3 2 2 11.65 2.55 0 3 1 true +small molecule DB02648 (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium -2.8 -1.5 6.58e+00 g/l 162.2068 57.53 52.65 17.2 4 3 2 4.2 -3.6 0 0 1 true +small molecule DB02649 3-Amino-3-Oxopropanoic Acid -1.6 0.35 2.29e+02 g/l 103.0767 80.39 20.81 8.56 2 3 2 3.66 -5.9 -1 0 1 true +small molecule DB02650 Tri-Chloro-Acetaldehyde 1.38 -1.7 3.15e+00 g/l 147.388 17.07 27.23 10.43 1 1 0 -8 0 0 1 true +small molecule DB02651 {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) 3.64 -4.5 2.02e-02 g/l 685.4474 145.77 166.06 57.53 10 8 4 -0.0069 0.47 -3 5 0 +small molecule DB02652 L-[(N-Hydroxyamino)Carbonyl]Phenylalanine 0.08 -2.2 1.32e+00 g/l 224.2133 98.66 55 21.42 4 4 4 3.8 -4.9 -1 1 1 true +small molecule DB02653 Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii) 12.59 1043.02 34.85 265.13 94.58 4 5 1 11.42 6.55 2 14 0 +small molecule DB02654 6-Hydroxy-Flavin-Adenine Dinucleotide -1 -2.2 4.66e+00 g/l 801.5491 376.65 179.41 71.77 13 20 10 1.86 4.99 -3 6 0 +small molecule DB02655 D-Aspartic Acid -3.5 0.03 1.42e+02 g/l 133.1027 100.62 26.53 11.35 3 5 3 1.7 9.61 -1 0 1 true +small molecule DB02656 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One 3.46 -3.4 1.27e-01 g/l 307.3432 38.77 98.5 32.75 2 4 0 15.95 3.47 0 4 1 true +small molecule DB02657 Glucosamine 6-Phosphate -2.6 -0.87 3.48e+01 g/l 259.151 162.7 48.45 21.53 3 8 6 1.22 8.23 -1 1 1 +small molecule DB02658 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside 0.38 -2.4 1.48e+00 g/l 348.238 170.79 73.14 28.94 5 9 3 12.53 -3 0 2 1 true +small molecule DB02659 Cholic Acid 2.26 -3.7 7.38e-02 g/l 408.5714 97.99 110.79 46.93 4 5 4 4.48 -0.16 -1 4 1 true 2.02 4.98 (at 20 °C) +small molecule DB02660 Filaminast 3.22 -4.2 1.92e-02 g/l 292.3303 83.14 77.45 31.22 6 5 1 13.29 1.5 0 2 1 true +small molecule DB02661 Adenosine-5'-Diphosphate-2',3'-Vanadate -0.82 -2.2 2.91e+00 g/l 508.1255 244.74 85.4 37.95 6 12 4 1.77 4.99 -2 4 0 +small molecule DB02662 Novo Nordisk a/S Compound 1.58 -3.3 1.66e-01 g/l 335.0521 103.7 63.33 24.26 3 5 3 1.47 -6.9 -2 1 1 true +small molecule DB02663 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid -2.5 -0.59 4.63e+01 g/l 181.1268 100.62 39.66 16.03 4 5 3 1.86 9.53 -1 0 1 true +small molecule DB02664 1-Butane Boronic Acid 0.68 0.09 1.26e+02 g/l 101.94 40.46 24.71 12.21 3 2 2 0 0 1 true +small molecule DB02665 Trans-2-Phenylcyclopropylamine -1.6 -4.2 1.04e-02 g/l 134.1983 27.64 52.99 15.83 1 0 1 9.62 1 2 1 true +small molecule DB02666 (C8-R)-Hydantocidin 5'-Phosphate -2.2 -1.7 1.00e+01 g/l 459.2998 246.86 89.7 39.11 10 13 8 1.22 -2.8 -3 2 0 +small molecule DB02667 Factor IIIm 0.38 -5.9 1.72e-03 g/l 1330.3127 435.01 335.56 137.91 27 14 9 1.85 5.82 3 11 0 +small molecule DB02668 Je-2147, Ag1776, Kni-764 3.64 -5.5 2.05e-03 g/l 575.718 118.97 161.34 62.16 9 5 4 9.28 -0.54 0 4 1 +small molecule DB02669 RB106 2.96 -4.6 1.05e-02 g/l 412.502 86.71 111.66 43.13 7 4 3 3.83 -4 -1 3 1 true +small molecule DB02670 4-Deoxy-Alpha-D-Glucose -2.5 0.79 1.02e+03 g/l 164.1565 90.15 34.83 15.65 1 5 4 11.33 -2.9 0 1 1 true +small molecule DB02671 1-Methylimidazole -1.5 -1.7 2.26e+00 g/l 83.1118 19.07 23.96 9 0 0 1 6.82 0 1 1 true -0.06 6.95 (at 25 °C) +small molecule DB02673 (4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium 1.37 -6.8 9.86e-05 g/l 529.6466 79.08 163.57 60.36 10 5 1 14.81 -2.9 1 6 1 +small molecule DB02674 4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid -0.23 -2 2.22e+00 g/l 230.284 78.43 55.45 22.64 4 3 3 4.33 -1.9 -1 2 1 true +small molecule DB02675 (4-Hydroxymaltosephenyl)Glycine -2.5 -1.2 3.17e+01 g/l 491.4432 241.85 106.9 46.49 8 14 9 1.38 8.83 0 3 0 +small molecule DB02676 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol -2.1 -1.3 1.42e+01 g/l 282.3339 145.44 69.16 29.96 12 8 8 13.86 9.28 2 0 0 +small molecule DB02677 D-Naphthyl-1-Acetamido Boronic Acid Alanine -1.4 -4 3.74e-02 g/l 361.177 142.11 89.69 37.07 8 7 5 1.89 8.34 -1 2 1 true +small molecule DB02678 2-Deoxy-2-Aminogalactose -2.7 0.49 5.51e+02 g/l 179.1711 116.17 37.58 16.88 1 6 5 11.73 8.23 1 1 1 true +small molecule DB02679 Cyanamide -0.86 -0.19 2.74e+01 g/l 42.04 49.81 10.88 3.68 0 2 1 10.87 0 0 1 true -0.82 1.03 (at 25 °C) +small molecule DB02680 Dinitrophenylene 1.7 -3.1 1.47e-01 g/l 168.107 91.64 40.71 13.59 2 4 0 0 1 1 true +small molecule DB02681 Meta Vanadate -5.5 660.5791 313.67 50.57 33.91 10 15 0 10.44 -7.2 2 0 0 +small molecule DB02682 2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine -1.3 -2.2 2.78e+00 g/l 445.259 218.83 86.2 36.51 6 11 7 0.88 4.68 -4 3 0 +small molecule DB02683 Inhibitor Bea428 2.9 -5.1 6.24e-03 g/l 768.8977 201.1 208.85 84.36 19 10 6 11.62 5.03 0 4 0 +small molecule DB02684 5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine -1.3 -2.2 2.52e+00 g/l 449.463 217.8 99.87 40.82 6 12 6 2.72 6.48 -1 3 0 +small molecule DB02685 3-Methylphenylalanine -1.3 -1.9 1.99e+00 g/l 179.2157 63.32 50.16 19.34 3 3 2 2.58 9.45 0 1 1 true +small molecule DB02686 Undecyl-Beta-D-Maltopyranoside 1.02 -2.1 3.84e+00 g/l 496.5889 178.53 119.17 55.04 15 11 7 11.94 -3 0 2 0 +small molecule DB02688 2,3-Didehydroalanine -0.13 0.43 2.33e+02 g/l 87.0773 63.32 20.92 7.72 1 3 2 2.58 8.64 0 0 1 true +small molecule DB02689 S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine -2.9 -1.7 4.45e+00 g/l 230.306 129.8 52.73 22.83 6 6 5 1.87 9.98 1 0 1 true +small molecule DB02690 NU1025 0.48 -2.2 1.04e+00 g/l 176.172 61.69 49.37 17.33 0 3 2 7.65 1.72 0 2 1 true +small molecule DB02691 N-Cholylglycine 1.7 -4.3 2.48e-02 g/l 465.6227 127.09 123.59 52.78 6 6 5 3.77 -0.04 -1 4 1 true 1.65 +small molecule DB02692 (6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin -1.8 -2.1 2.03e+00 g/l 241.2471 132 68.63 23.72 2 7 6 11.12 4.61 0 2 1 +small molecule DB02693 (4s,5s)-1,2-Dithiane-4,5-Diol -0.44 -0.33 7.05e+01 g/l 152.235 40.46 37.27 14.2 0 2 2 13.48 -3.3 0 1 1 true +small molecule DB02694 Pantoyl Adenylate -1.8 -2.2 2.93e+00 g/l 477.363 232.6 104.58 42.99 9 12 6 0.77 4.99 -1 3 0 +small molecule DB02695 O1-Pentyl-Mannose -0.43 -0.35 1.12e+02 g/l 250.2888 99.38 59.15 26.68 6 6 4 12.21 -3 0 1 1 true +small molecule DB02696 6-Aminohexyl-Uridine-C1,5'-Diphosphate -0.58 -1.9 6.51e+00 g/l 503.3353 227.41 105.46 44.32 13 10 6 1.87 10.32 -1 2 0 +small molecule DB02697 Hydroxyaminovaline -0.85 0.13 1.79e+02 g/l 132.161 75.35 33.08 13.51 2 3 3 8.93 7.94 1 0 1 true +small molecule DB02698 N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid 4.04 -4.7 8.17e-03 g/l 415.3189 87.07 99.89 37.3 4 5 2 3.95 -9.5 -2 4 1 +small molecule DB02699 4-Oxoretinol 5.31 -4.4 1.21e-02 g/l 300.4351 37.3 98.62 36.69 5 2 1 16.44 -2.2 0 1 1 true +small molecule DB02700 3-Deoxy-D-Glucosamine -2.3 0.72 8.49e+02 g/l 163.1717 95.94 36.48 15.97 1 5 4 11.84 8.74 1 1 1 true +small molecule DB02701 Nicotinamide -0.45 -0.39 5.01e+01 g/l 122.1246 55.98 32.98 11.71 1 2 1 13.39 3.63 0 1 1 true -0.37 3.35 (at 20 °C) +small molecule DB02702 XV638 4.43 -5.6 1.90e-03 g/l 758.908 147.99 210.42 78.12 12 7 4 9.15 0.2 0 7 0 +small molecule DB02703 Fusidic Acid 4.97 -5 5.21e-03 g/l 516.7092 104.06 144.12 59.77 6 5 3 4.66 -0.2 -1 4 1 5.35 Approximately 5 to 6 hours in adults. +small molecule DB02704 (2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide 3.31 -5 6.21e-03 g/l 648.7872 139.12 183.75 71.67 13 6 6 12.66 -0.75 0 6 0 +small molecule DB02705 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 2.68 -5 3.61e-03 g/l 386.4894 91 129.69 44.91 4 4 4 12.05 11.21 2 4 1 true +small molecule DB02706 Mercaptocarboxylate Inhibitor 2.26 -4.3 2.20e-02 g/l 429.516 110.33 124.74 42.62 9 7 2 2.07 -1.1 -1 3 1 true +small molecule DB02707 Pentyl Trihydrogen Diphosphate 0.57 -1.4 9.04e+00 g/l 248.108 113.29 48.48 20.13 7 5 3 1.78 -2 0 1 true +small molecule DB02709 Resveratrol 2.57 -3.5 6.88e-02 g/l 228.2433 60.69 67.46 24.55 2 3 3 8.99 -5.7 0 2 1 true +small molecule DB02710 2,3,-Dihydroxybenzoylserine 0.33 -1.6 5.76e+00 g/l 241.1974 127.09 56.12 22.06 4 6 5 2.98 -2 -1 1 1 true +small molecule DB02711 4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate -1.4 -2.1 3.41e+00 g/l 454.3264 229.43 106.28 41.03 11 10 8 1.81 -3 -2 2 0 +small molecule DB02712 Sorbinil 0.59 -1.9 2.63e+00 g/l 236.1992 67.43 54.94 20.85 0 3 2 9.15 -4.9 0 3 1 true 0.78 +small molecule DB02713 Acetylamino-Acetic Acid -0.89 -0.36 5.13e+01 g/l 117.1033 66.4 25.45 10.69 2 3 2 3.77 -1.6 -1 0 1 true +small molecule DB02714 3'-Uridinemonophosphate -1.8 -1.4 1.29e+01 g/l 324.1813 165.86 63.44 26.16 4 8 5 0.87 -3 -2 2 1 true +small molecule DB02715 Compound 18 5.69 -5.4 1.78e-03 g/l 463.588 62.16 132.46 51.15 6 5 2 9.55 9 1 5 1 +small molecule DB02716 7-Methyl-Guanosine-5'-Triphosphate -0.93 -1.9 8.02e+00 g/l 538.2149 285.8 102.43 41.84 8 13 8 0.89 3.51 -2 3 0 +small molecule DB02717 Cellotetraose -2.6 -0.26 3.72e+02 g/l 682.5771 368.06 135.51 62.77 10 22 15 10.19 -3.7 0 4 0 +small molecule DB02718 5-Formyl-6-Hydrofolic Acid -1.2 -3.6 1.05e-01 g/l 471.4234 215.88 125.93 45.29 9 12 6 3.36 5.01 -2 3 0 +small molecule DB02719 C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide -2.8 0.19 3.43e+02 g/l 223.1806 153.47 44.09 19.31 2 7 6 9.14 -3 0 1 1 +small molecule DB02720 Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide -3 0.27 3.86e+02 g/l 207.1812 133.24 42.55 18.76 2 6 5 12.52 -3 0 1 1 true +small molecule DB02721 4-Iodopyrazole 0.94 -1.2 1.18e+01 g/l 192.9659 25.78 32.78 11.27 0 2 0 1.73 0 1 1 true 1.70 +small molecule DB02722 4-O-Methyl-Beta-D-Glucuronic Acid -2.2 0.21 3.34e+02 g/l 208.166 116.45 40.54 18.32 2 7 4 3.34 -3.7 -1 1 1 true +small molecule DB02723 4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide -0.02 -2.7 1.06e+00 g/l 492.592 148.64 125.65 50.4 5 8 3 13.15 7.29 1 4 1 true +small molecule DB02724 Delta-2-Albomycin A1 -1.7 -2.3 5.30e+00 g/l 1045.828 479.47 261.23 96.99 9 0 0 0 7 0 +small molecule DB02725 2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid -2.3 -1.7 4.00e+00 g/l 196.2462 89.34 56.02 20.59 4 4 3 2.63 9.74 1 1 1 true +small molecule DB02726 2-Phosphoglycolic Acid -2.3 -0.93 1.84e+01 g/l 156.0313 104.06 25.22 10.67 3 5 3 1.14 -3 0 1 true +small molecule DB02727 N-Butyl-N'-Hydroxyguanidine -0.08 -1.7 2.90e+00 g/l 131.1762 68.14 56.76 14.61 3 4 4 14.82 10.72 1 0 1 true +small molecule DB02728 7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester 2.34 -2.5 8.06e-01 g/l 234.2048 72.83 59.12 22.59 3 3 1 7.67 -7 0 2 1 true +small molecule DB02729 SD146 5.59 -5.2 5.38e-03 g/l 822.9084 173.77 237 87.1 12 9 4 9.14 -1.4 0 9 0 +small molecule DB02730 4-Methylthio-Alpha-D-Mannose -1.9 0.11 2.69e+02 g/l 210.248 90.15 46.78 20.1 2 5 4 11.32 -3 0 1 1 true +small molecule DB02731 Thimerosal 2.15 -1.9 4.63e+00 g/l 382.83 37.3 48.99 21.08 4 2 1 3.62 -1 1 1 true +small molecule DB02732 Nicotinamide Adenine Dinucleotide Acetone Adduct -0.83 -2.7 1.70e+00 g/l 719.4884 338.16 155.73 63.53 13 16 7 -7 5 -1 5 0 +small molecule DB02733 Purvalanol 3.62 -3.8 6.62e-02 g/l 432.904 125.19 116.36 45.38 8 8 4 3.54 4.46 -1 3 1 true +small molecule DB02734 4-Deoxy-D-Mannuronic Acid -1.7 0.07 2.08e+02 g/l 176.1241 107.22 36.15 14.75 1 6 4 3.3 -3.5 -1 1 1 true +small molecule DB02735 2-Amino-3-Oxo-4-Sulfo-Butyric Acid -2 -1.2 1.18e+01 g/l 199.139 143.99 32.26 14.81 4 7 3 -2.4 6.5 -2 0 1 true +small molecule DB02736 Acetamide -1.1 0.8 3.69e+02 g/l 59.0672 43.09 14.47 5.76 0 1 1 16.75 -1.3 0 0 1 true -1.26 0.63 +small molecule DB02738 Adenosine-5'-Pentaphosphate 0.44 -2.1 5.58e+00 g/l 667.1408 372.19 117.56 47.61 12 18 9 0.42 5 -5 3 0 +small molecule DB02740 3-Indolebutyric Acid 2.38 -2.8 3.56e-01 g/l 203.2371 53.09 57.65 22.03 4 2 2 4.86 -1 2 1 true 2.30 +small molecule DB02741 CD564 6.38 -6.9 4.81e-05 g/l 386.4828 54.37 115.87 44.76 3 3 1 3.99 -7.5 -1 4 1 +small molecule DB02742 Kifunensine -2.5 -0.09 1.90e+02 g/l 232.1907 130.33 47.42 20.45 1 6 5 9.94 -2.8 0 2 1 true +small molecule DB02743 Beta-1,4-Galactobioside -3 0.23 5.86e+02 g/l 342.2965 189.53 68.34 31.19 4 11 8 11.25 -3 0 2 0 +small molecule DB02744 RPR131247 0.43 -3.8 7.43e-02 g/l 445.515 149.47 121.69 44.04 5 7 4 7.55 12.74 1 4 1 true +small molecule DB02745 Uridine -1.8 -0.26 1.35e+02 g/l 244.2014 119.33 52.57 21.75 2 6 4 9.7 -3 0 2 1 true -1.98 +small molecule DB02746 Phthalic Acid 1.22 -1.7 3.12e+00 g/l 166.1308 74.6 40.57 14.95 2 4 2 2.94 -2 1 1 true 0.73 2.76 (at 25 °C) +small molecule DB02747 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide 0.48 -4.8 8.86e-03 g/l 483.5832 171.17 144.87 52.34 14 7 7 3.17 11.85 1 2 0 +small molecule DB02749 Pyromellitic Acid 0.8 -2.6 6.53e-01 g/l 254.1498 149.2 55.08 21.35 4 8 4 1.97 -4 1 1 true 1.87 (at 25 °C) +small molecule DB02750 S-(Methylmercury)-L-Cysteine -2.4 -1.2 2.02e+01 g/l 335.77 63.32 33.22 15.59 4 3 2 1.76 9.21 0 0 1 true +small molecule DB02751 N-[Amino(Imino)Methyl]Glycine -1.8 -1.4 4.19e+00 g/l 117.1066 99.2 36.72 10.45 2 5 4 3.37 12.24 0 0 1 true +small molecule DB02752 Tosyl-D-Proline 1.05 -2 2.91e+00 g/l 269.317 74.68 66.42 26.75 2 4 1 3.21 -1 2 1 true +small molecule DB02753 Selenoinosine -1.9 -1 3.13e+01 g/l 331.19 112.13 73 25.91 2 6 4 12.27 1.33 0 3 1 true +small molecule DB02754 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine 2.96 -3.8 5.44e-02 g/l 371.4335 97.31 103.92 40.29 8 7 1 18.6 5.07 0 3 1 true +small molecule DB02755 1-3 Sugar Ring of Pentamannosyl 6-Phosphate -2.4 -1.1 5.08e+01 g/l 584.417 315.21 111.62 51.78 9 18 12 1.22 -3.7 -2 3 0 +small molecule DB02756 1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One 1.1 -1.2 1.13e+01 g/l 173.2111 20.31 50.61 18.79 0 1 0 -3.5 0 3 1 true +small molecule DB02757 Pyrazole 0.03 0.85 4.84e+02 g/l 68.0773 28.68 19.75 6.53 0 1 1 14.63 2.17 0 1 1 true 0.26 2.48 (at 25 °C) +small molecule DB02758 Indolylpropionic Acid 2.04 -2.4 7.27e-01 g/l 189.2105 53.09 53.05 20 3 2 2 4.8 -1 2 1 true +small molecule DB02759 4-Methylumbelliferyl Chitobiose -0.81 -2 5.55e+00 g/l 582.5538 222.57 134.57 57.05 8 12 7 11.75 -0.78 0 4 0 +small molecule DB02760 1,6-Di-O-Phosphono-D-Allitol -1.7 -1.3 1.62e+01 g/l 342.1316 214.44 60.15 26.01 9 10 8 1.19 -3.5 -4 0 0 +small molecule DB02761 S-Mercaptocysteine -2 -1 1.43e+01 g/l 153.223 63.32 33.99 14.3 3 3 3 2.04 8.9 0 0 1 true +small molecule DB02762 RU79072 0.65 -2.7 5.52e-01 g/l 250.1473 103.44 58.18 21.4 2 5 2 1.72 -1.7 -2 2 1 true +small molecule DB02763 5-Mercapto-2-Nitro-Benzoic Acid 2.16 -3.2 1.16e-01 g/l 199.184 83.12 48.65 17.38 2 4 2 2.19 -2 1 1 true +small molecule DB02764 Hexane 4.02 -3.4 3.33e-02 g/l 86.1754 0 29.41 12.3 3 0 0 0 0 1 true 3.90 +small molecule DB02765 9-Hydroxypropyladenine, R-Isomer -0.29 -1.6 5.45e+00 g/l 193.2058 89.85 52.21 19.22 2 5 2 15.17 5.12 0 2 1 true +small molecule DB02766 (3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium 3.46 -4.5 1.03e-02 g/l 324.3538 83.55 109.71 34 8 3 1 7.73 -9 1 2 1 true +small molecule DB02767 3-Hydroxy-Myristic Acid 4.69 -3.9 2.99e-02 g/l 244.3703 57.53 69.4 30.86 12 3 2 4.67 -2.8 -1 0 1 true +small molecule DB02768 Tert-Butyloxycarbonyl Group 1.54 -0.61 2.50e+01 g/l 102.1317 26.3 26.73 10.93 2 1 0 -6.8 0 0 1 true +small molecule DB02770 7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate -3 -2 3.26e+00 g/l 347.2212 186.07 75.32 29.73 4 10 5 1.23 5.17 -2 3 1 true +small molecule DB02771 Dodecane 6.42 -6 1.76e-04 g/l 170.3348 0 57.01 24.83 9 0 0 0 0 1 6.10 +small molecule DB02772 Sucrose -2.6 0.38 8.24e+02 g/l 342.2965 189.53 68.77 31.32 5 11 8 11.84 -3 0 2 0 -3.70 12.6 +small molecule DB02773 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid 3.21 -3 2.27e-01 g/l 228.672 46.53 57.91 23.12 5 3 1 3.69 -4.9 -1 1 1 true +small molecule DB02774 1,3-Propandiol -1.2 1.05 8.59e+02 g/l 76.0944 40.46 19.42 8.15 2 2 2 15.6 -2.4 0 0 1 true +small molecule DB02776 1-Hexadecanosulfonic Acid 4.03 -5.5 8.57e-04 g/l 306.504 54.37 85.74 38.82 15 3 1 -0.59 -1 0 0 +small molecule DB02777 Diundecyl Phosphatidyl Choline 3.4 -6.8 9.31e-05 g/l 622.8342 108.36 180.18 74.27 32 4 1 1.86 -6.7 0 0 0 +small molecule DB02778 2,5-Anhydroglucitol-1,6-Biphosphate -1.5 -1.3 1.60e+01 g/l 324.1163 183.21 56.64 24.63 6 9 6 0.93 -3.6 -4 1 1 +small molecule DB02779 Dodecane-Trimethylamine 1.26 -7.3 1.17e-05 g/l 228.4372 0 86.58 32.51 11 0 0 1 0 1 true +small molecule DB02780 Beta-3-Cysteine -2.4 -0.94 1.54e+01 g/l 135.185 63.32 33.08 13.34 3 3 3 4 10.56 0 0 1 true +small molecule DB02781 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate +small molecule DB02783 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate -2.1 -2.2 1.91e+00 g/l 322.2085 158.44 79.46 27.92 8 9 5 1.71 4.99 -3 1 1 true +small molecule DB02784 N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid -0.25 -4 5.45e-02 g/l 487.302 173.93 109.47 44.59 12 7 6 2.79 -2 -1 1 0 +small molecule DB02785 N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamide 2.61 -3.8 1.04e-01 g/l 727.336 154.47 199.04 79.44 12 10 4 13.93 6.42 0 5 0 +small molecule DB02786 2-Anhydro-3-Fluoro-Quinic Acid -1.2 -0.24 1.09e+02 g/l 192.1418 97.99 39.32 15.43 1 5 4 3.39 -3.3 -1 1 1 true +small molecule DB02787 N-Acetylmannosaminitol -2.2 -0.18 1.48e+02 g/l 225.2396 133.41 50.78 22.14 7 7 7 12.78 7.75 1 0 1 +small molecule DB02788 S,3-Hydroxybutan-2-One -0.66 0.73 4.73e+02 g/l 88.1051 37.3 22.39 9.06 1 2 1 13.72 -3.4 0 0 1 true +small molecule DB02789 Pregnenolone 4.06 -4.4 1.36e-02 g/l 316.4776 37.3 93.76 38.05 1 2 1 18.2 -1.4 0 4 1 true +small molecule DB02790 Phenyl-Uridine-5'-Diphosphate 0.1 -1.9 5.51e+00 g/l 480.2571 201.39 98.57 38.73 8 9 5 1.63 -3.7 -2 3 1 true +small molecule DB02791 Tetraphenylphosphonium 6.63 -7.9 4.50e-06 g/l 339.3894 0 107.1 37.57 4 0 0 1 4 1 +small molecule DB02792 Deglucobalhimycin 1.62 -3.9 1.55e-01 g/l 1303.112 471.57 315.93 125.05 10 20 17 2.99 8.75 1 9 0 +small molecule DB02793 Isochorismic Acid 0.87 -1.3 1.09e+01 g/l 226.1828 104.06 55.08 20.05 4 6 3 3.31 -3.5 -2 1 1 true +small molecule DB02794 N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide -0.9 -4.2 5.28e-02 g/l 752.6197 353.54 174.93 70.71 17 18 12 1.1 8.16 -3 4 0 +small molecule DB02795 P-Anisic Acid 1.63 -1.9 2.00e+00 g/l 152.1473 46.53 39.78 14.99 2 3 1 4.37 -4.8 -1 1 1 true 1.96 4.47 (at 25 °C) +small molecule DB02796 9-Deazainosine -1.5 -1.5 8.10e+00 g/l 266.2301 128.56 59.83 24.78 2 7 4 7.95 -1.5 0 3 1 true +small molecule DB02797 3-Nitrophenylboronic Acid 0.52 -2.1 1.40e+00 g/l 166.927 86.28 37.93 15.22 2 4 2 8.49 -5.5 0 1 1 true +small molecule DB02798 Alpha-Methylene Adenosine Monophosphate -2.9 -2 3.16e+00 g/l 345.2484 165.84 76.59 30.96 4 9 4 1.41 4.99 -1 3 1 true +small molecule DB02799 N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide 1.99 -3.6 9.84e-02 g/l 383.3978 96.02 102.85 40.14 6 5 1 13.66 4.16 0 3 1 true +small molecule DB02800 5-Hydroxymethylene-6-Hydrofolic Acid -1.3 -3.4 2.08e-01 g/l 473.4393 219.04 127.25 45.8 10 13 7 3.38 5.22 -2 3 0 +small molecule DB02801 2,3 -Anhydro-Quinic Acid -1.7 0.24 3.03e+02 g/l 174.1513 97.99 39.2 15.35 1 5 4 3.49 -3.2 -1 1 1 true +small molecule DB02802 5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose -1.3 -1.6 8.34e+00 g/l 344.2741 188.29 76.59 30.9 5 9 5 12.14 -1.5 0 2 1 true +small molecule DB02803 3-Phenyl-1,2-Propandiol 0.74 -0.75 2.71e+01 g/l 152.1904 40.46 43.59 16.7 3 2 2 14.2 -2.9 0 1 1 true +small molecule DB02804 A-98881 3.99 -4.5 1.76e-02 g/l 583.6741 105.94 164.68 62.17 10 7 3 9.63 2.9 0 5 1 +small molecule DB02805 1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione -1.8 -1.4 1.29e+01 g/l 324.1813 165.86 63.44 26.16 4 8 5 0.87 -3 -2 2 1 true +small molecule DB02806 2-Methoxyethanol -0.78 1.03 8.12e+02 g/l 76.0944 29.46 19.3 8.22 2 2 1 15.12 -2.7 0 0 1 true -0.77 14.8 (at 25 °C) +small molecule DB02807 D-2-Keto-3-Deoxygalactonate -2.5 0.15 2.55e+02 g/l 180.1559 118.22 37.17 16.49 5 6 5 3.57 -3 -1 0 1 true +small molecule DB02808 Trifluorofurnesyl Diphosphate 2.95 -3.7 8.96e-02 g/l 436.2975 113.29 97.66 38.8 12 5 3 1.77 -2 0 1 true +small molecule DB02809 Brodimoprim-4,6-Dicarboxylate 0.94 -4.8 8.03e-03 g/l 496.332 177.79 140.09 45.66 12 9 3 3.05 7.16 -1 2 1 true +small molecule DB02810 N-(2-Acetamido)Iminodiacetic Acid -1.6 -0.59 4.91e+01 g/l 190.154 120.93 40.06 16.65 6 6 3 2.31 5.96 -2 0 1 true +small molecule DB02811 Diethylphosphono Group -0.02 -0.34 6.38e+01 g/l 138.1021 35.53 31.03 13.1 4 1 0 -7.8 0 0 1 true +small molecule DB02812 (2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide 0.1 -3.5 1.34e-01 g/l 446.523 161.5 124.04 46.65 8 8 5 12.37 11.72 1 3 1 true +small molecule DB02813 2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone -2 0.03 2.33e+02 g/l 219.1919 116.09 45.88 20.29 2 5 4 11.6 -1.3 0 1 1 true +small molecule DB02814 3'-Deazo-Thiamin Diphosphate -1.1 -3.5 1.38e-01 g/l 423.318 158.91 94.86 36.48 8 7 3 1.78 9.07 0 2 1 true +small molecule DB02815 Indene 3.04 -3.1 9.68e-02 g/l 116.1598 0 40.06 13.38 0 0 0 19.11 0 2 1 true 2.92 +small molecule DB02816 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem -0.1 -2.1 1.99e+00 g/l 266.276 97.11 77.74 25.39 3 6 2 3.88 0.16 -1 2 1 true +small molecule DB02817 5-Exo-Hydroxycamphor 1.12 -1.1 1.24e+01 g/l 168.2328 37.3 46.08 18.62 0 2 1 14.88 -2.9 0 2 1 true +small molecule DB02818 Iodo-Willardiine -1.2 -1.7 6.50e+00 g/l 325.0606 112.73 57.99 23.05 3 5 3 0.99 8.64 0 1 1 true +small molecule DB02819 Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester -0.58 -2.3 1.82e+00 g/l 344.257 134.27 77.48 31.76 4 7 4 1.22 5.66 -2 3 1 true +small molecule DB02820 1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct 1.24 -3.3 5.95e-01 g/l 1026.861 382.67 278.76 95.7 15 19 4 -7 5 -2 9 0 +small molecule DB02821 Canaline -3.2 0.36 3.08e+02 g/l 134.1338 98.57 30.98 12.81 4 5 3 2.24 9.46 0 0 1 true +small molecule DB02822 Para-Bromobenzyl Alcohol 2.01 -1.8 3.01e+00 g/l 187.034 20.23 40.5 15.35 1 1 1 14.98 -2.8 0 1 1 true +small molecule DB02823 Phosphonoacetic Acid -2.6 -0.75 2.51e+01 g/l 140.0319 94.83 23.63 9.63 2 5 3 1.64 -2 0 1 true +small molecule DB02824 N-Pyridoxyl-Glycine-5-Monophosphate -2.3 -2.2 1.97e+00 g/l 306.2091 149.21 67.49 27.09 7 8 5 0.99 9.79 -2 1 1 true +small molecule DB02825 Methylphosphonic Acid Ester Group -1.3 0.61 3.94e+02 g/l 79.015 40.13 14.83 5.84 0 2 0 2.31 -1 0 1 true +small molecule DB02826 Decane 5.87 -5.3 7.10e-04 g/l 142.2817 0 47.81 20.61 7 0 0 0 0 1 true 5.01 +small molecule DB02827 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid 0.81 -4.3 2.26e-02 g/l 466.442 168.66 106.07 43.09 6 9 3 1.88 -0.33 -2 4 1 true +small molecule DB02828 5-Fluorolevulinic Acid -0.31 -0.56 3.69e+01 g/l 134.1057 54.37 27.1 11.38 4 3 1 4.08 -8 -1 0 1 true +small molecule DB02829 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid -1.2 -3.1 2.29e-01 g/l 252.2466 123.14 77.69 25.09 4 4 4 4.02 7.98 0 1 1 true +small molecule DB02830 FR236913 1.96 -3.9 6.16e-02 g/l 446.5016 127.2 126.57 47.88 9 4 4 13.08 3.53 0 4 1 true +small molecule DB02831 Dihydrogenphosphate Ion -1 96.9872 80.59 13.53 5.53 0 4 2 1.8 -2 0 1 true +small molecule DB02832 Siroheme 1.54 -3.5 2.96e-01 g/l 914.645 313.05 218.95 91.55 20 19 8 2.65 -7 8 0 +small molecule DB02833 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine 3.15 -4.3 1.59e-02 g/l 328.349 122.54 87 32.05 4 7 2 12.01 4.07 0 3 1 true +small molecule DB02834 IDD552 3.06 -5 3.67e-03 g/l 414.331 88.52 88.46 35.14 6 5 2 3.39 0.54 -1 3 1 true +small molecule DB02835 Alpha-D-Glucose 1,6-Bisphosphate -1.7 -1.2 2.33e+01 g/l 339.1077 206.27 56.55 25.32 5 10 6 0.89 -3.6 -4 1 0 +small molecule DB02836 Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate -0.68 -1.9 6.76e+00 g/l 505.1651 263.58 93.46 38.13 6 12 6 1.68 1.18 -3 4 0 +small molecule DB02837 O4-Sulfonylgalactose -2.1 -0.38 1.07e+02 g/l 260.219 153.75 45.92 21.44 3 8 5 -2 -3 -1 1 1 true +small molecule DB02838 3,4-Dihydro-2h-Pyrrolium-5-Carboxylate 0.38 -0.85 2.36e+01 g/l 113.1146 54.1 49.89 10.81 1 2 1 3.93 1.72 -1 1 1 true +small molecule DB02839 2,4-Dihydroxybenzoic Acid 1.23 -1.1 1.24e+01 g/l 154.1201 77.76 37.28 13.8 1 4 3 3.1 -5.8 -1 1 1 true 1.63 3.11 (at 25 °C) +small molecule DB02840 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid 3.06 -3.4 1.60e-01 g/l 368.3401 124.9 96.15 36.38 4 7 4 3.47 0.28 -1 4 1 true +small molecule DB02841 [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid 1.45 -3.5 8.15e-02 g/l 273.092 78.79 71.55 28.87 5 4 3 14.35 -1.3 0 2 1 true +small molecule DB02842 Aminacrine 2.37 -3.6 7.76e-02 g/l 322.4042 71.25 97.62 37.12 5 4 2 14.74 9.33 2 3 1 true +small molecule DB02843 Alpha-D-Glucose-1-Phosphate -2 -0.91 3.23e+01 g/l 260.1358 156.91 46.8 20.72 3 8 6 1.16 -3 -2 1 1 1.11 +small molecule DB02844 S-Adenosyl-1,8-Diamino-3-Thiooctane -0.09 -2.8 6.74e-01 g/l 423.533 171.35 114.71 46.05 10 9 5 12.47 10.3 2 3 1 true +small molecule DB02845 Methylphosphinic Acid -1.2 0.94 6.91e+02 g/l 80.023 37.3 15.95 6.18 0 2 1 2.31 -1 0 1 true +small molecule DB02846 Thioproline -2.5 -0.2 8.40e+01 g/l 133.169 49.33 30.82 12.25 1 3 2 2.59 7.7 0 1 1 true +small molecule DB02847 (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol -0.93 0.69 5.85e+02 g/l 119.1622 66.48 31.23 12.91 2 3 3 13.61 9.27 1 0 1 true +small molecule DB02848 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol 4.37 -5.1 3.12e-03 g/l 422.5 89.39 116.14 46.55 8 7 2 13.63 4.61 0 4 1 true +small molecule DB02849 N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate -1.9 -2.2 2.09e+00 g/l 332.2463 149.21 74.75 30.04 7 8 5 0.97 9.55 -2 2 1 true +small molecule DB02850 (1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone 4.06 -5 4.36e-03 g/l 444.544 104.81 133.46 48.38 6 6 3 5.9 1.24 -1 3 1 true +small molecule DB02851 Thiocamphor 3.78 -4.3 8.47e-03 g/l 168.299 0 52.48 19.85 0 0 0 19.87 0 2 1 true +small molecule DB02852 Domoic Acid -0.23 -2.6 7.59e-01 g/l 311.3303 123.93 79.03 31.66 7 7 4 1.68 11.59 -2 1 1 true +small molecule DB02853 D-Proline -2.7 0.5 3.65e+02 g/l 115.1305 49.33 28.06 11.47 1 3 2 1.94 11.33 0 1 1 true +small molecule DB02854 Aetiocholanolone 3.71 -4.7 6.34e-03 g/l 290.4403 37.3 83.81 34.36 0 2 1 18.3 -1.4 0 4 1 true +small molecule DB02855 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline 0.09 -1.7 8.23e+00 g/l 385.4552 136.04 96.75 40.28 10 6 4 3.86 -2.3 -1 1 1 true +small molecule DB02856 Methyl-Carbamic Acid Ethyl Ester 0.4 0.49 3.21e+02 g/l 103.1198 38.33 25.73 10.77 2 1 1 15.22 0 0 1 true +small molecule DB02857 Guanosine -2.1 -1.3 1.53e+01 g/l 283.2407 155.22 64.62 25.99 2 8 5 10.16 1.79 0 3 1 true -1.90 +small molecule DB02858 3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid 1.93 -4.5 1.40e-02 g/l 423.291 120.77 97.23 39.57 5 6 3 6.11 -5.4 -1 3 1 true +small molecule DB02859 Soraphen A 3.67 -4.8 9.16e-03 g/l 520.6549 103.68 139.94 57.32 4 7 2 10.6 -3.4 0 3 1 +small molecule DB02860 Calyculin A 3.65 -3.6 2.49e-01 g/l 1009.1697 286.99 267.1 108.44 26 16 8 1.15 8.22 -1 3 0 +small molecule DB02861 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide 2.24 -4.5 1.18e-02 g/l 344.309 89.26 77.45 30.08 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB02862 Gluco-Phenylimidazole 0.01 -1.4 9.89e+00 g/l 276.2878 98.74 70.48 28.56 2 5 4 12.32 4.53 0 3 1 true +small molecule DB02863 Alpha Chlorophyll A 3.54 -7.5 2.94e-05 g/l 893.489 87.29 266.17 109.88 22 3 0 4.19 -6.8 1 9 0 +small molecule DB02864 Biliverdin Ix Gamma Chromophore +small molecule DB02865 Glucosamine 4-Phosphate -2.6 -0.83 3.86e+01 g/l 259.151 162.7 48.45 21.32 3 8 6 0.93 8.53 -1 1 1 +small molecule DB02866 Dansylamide 1.92 -3.1 2.12e-01 g/l 250.317 63.4 69.09 25.79 2 3 1 9.97 4.63 0 2 1 true +small molecule DB02867 D-Mannose 1-Phosphate -2 -0.91 3.23e+01 g/l 260.1358 156.91 46.8 20.68 3 8 6 1.16 -3 -2 1 1 +small molecule DB02868 3''-(Beta-Chloroethyl)-2'',4''-Dioxo-3, 5''-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine 5.05 -5 9.34e-03 g/l 825.411 124.98 224.53 90.13 8 9 1 14.41 8.88 2 10 0 +small molecule DB02869 3-amino-5-phenylpentane 2.26 -5 3.02e-03 g/l 303.419 60.16 86.43 33.24 7 3 1 19.73 9.46 1 2 1 true +small molecule DB02870 N-Allyl-Aniline 2.55 -1.3 7.31e+00 g/l 133.1903 12.03 45.41 15.66 3 1 1 4.54 0 1 1 true +small molecule DB02871 3-Butylthiolane 1-Oxide 2.04 -1.6 4.03e+00 g/l 160.277 17.07 46.49 18.87 3 1 0 -6.4 0 1 1 true +small molecule DB02872 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone 5.06 -5.1 5.47e-03 g/l 686.434 77.84 166.88 65.93 8 6 1 15.59 6.77 0 5 0 +small molecule DB02873 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One 3.93 -4.9 5.92e-03 g/l 489.345 47.61 126.31 47.25 3 3 2 15.38 8.86 1 5 1 +small molecule DB02875 CRA_1802 0.47 -3.9 4.02e-02 g/l 270.2617 103.35 105.29 27.36 2 3 3 8.4 10.58 1 3 1 true +small molecule DB02876 3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid 0.47 -4.6 9.06e-03 g/l 376.364 148.04 96.93 34.94 8 7 3 3.74 1.52 -1 2 1 true +small molecule DB02877 TTNPB 6.93 -6.4 1.44e-04 g/l 348.4779 37.3 108.58 41.77 3 2 1 4.12 -1 3 1 +small molecule DB02878 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid -4 -1.9 3.23e+00 g/l 232.2768 126.64 58.13 24.22 9 6 4 3.92 10.51 0 0 1 true +small molecule DB02879 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose -2.5 -1.5 1.03e+01 g/l 340.282 197.12 55.91 26.75 5 10 5 -2.6 -3 -2 1 1 true +small molecule DB02880 N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide 4.56 -4.5 1.06e-02 g/l 338.172 49.33 78.88 29.12 3 2 2 7.93 -1.6 0 2 1 true +small molecule DB02881 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol 5.43 -4.7 5.73e-03 g/l 302.431 40.46 91.09 34.09 4 2 2 9.46 -5.7 0 2 1 +small molecule DB02882 Cyanocinnoline 4.17 -6.2 2.33e-04 g/l 364.4424 64.16 126.17 40.59 5 4 1 7.7 1 4 1 true +small molecule DB02883 2',3'-Dideoxycytidine-5'-Monophosphate -1.7 -1.4 1.12e+01 g/l 291.1977 134.68 63.11 25.25 4 7 3 1.34 0.011 -2 2 1 true +small molecule DB02884 Beta-Cyclohexyl-Alanine -0.51 -1.8 2.52e+00 g/l 171.2368 63.32 46.17 19.36 3 3 2 2.73 9.52 0 1 1 true +small molecule DB02885 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine 1.56 -3.9 2.45e-02 g/l 175.1113 48.57 46.52 12.63 1 3 1 3.43 0 1 1 true +small molecule DB02887 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate 0.39 -1.9 5.45e+00 g/l 464.153 218.46 87.93 34.33 8 10 5 0.9 -4.2 -3 2 1 true +small molecule DB02888 FKB-001 6 -6.3 2.95e-04 g/l 624.7146 87.19 165.88 64.55 16 6 0 5.56 0 4 0 +small molecule DB02889 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose -2.7 -0.48 1.59e+02 g/l 483.4642 242.02 105.19 46.72 6 14 11 11.26 7.03 1 3 0 +small molecule DB02890 6-Hydroxyuridine-5'-Phosphate -2 -1.5 1.04e+01 g/l 340.1807 186.09 74.72 27.22 4 9 6 1.23 -3.7 -3 2 1 +small molecule DB02891 Tricyclazole -0.63 -2.5 6.63e-01 g/l 190.245 31.44 64.27 19.29 0 1 1 0.84 0 3 1 true +small molecule DB02892 L-2-Amino-6-Methylene-Pimelic Acid -2.9 -0.93 2.20e+01 g/l 187.1931 100.62 44.87 18.62 6 5 3 2.16 9.53 -1 0 1 true +small molecule DB02893 D-Methionine -1.9 -0.8 2.39e+01 g/l 149.211 63.32 37.59 15.46 4 3 2 2.53 9.5 0 0 1 true +small molecule DB02894 Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester -0.51 -1.6 1.01e+01 g/l 361.346 149.68 66.31 30.73 3 8 1 11.09 -4 0 3 1 true +small molecule DB02895 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol 2.02 -1.5 5.26e+00 g/l 162.273 17.07 47.19 17.72 4 1 1 8.36 -6.6 0 0 1 true +small molecule DB02896 Methylthioinosine -0.4 -1.6 8.21e+00 g/l 298.318 113.52 71.25 28.79 3 7 3 12.45 4.5 0 3 1 true 0.09 +small molecule DB02897 Acetylphosphate -0.92 -0.9 1.78e+01 g/l 140.0319 83.83 23.8 9.87 2 4 2 1.24 -7.4 -2 0 1 true +small molecule DB02898 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone -0.29 -2.6 6.68e-01 g/l 247.2333 115.91 63.7 23.64 3 7 2 13.41 0.44 0 3 1 true +small molecule DB02899 N-Carboxymethionine -0.03 -1.4 7.08e+00 g/l 193.221 86.63 43.88 18.44 5 4 3 3.48 -2 0 1 true +small molecule DB02900 Alpha-D-Mannose-6-Phosphate -2.1 -0.92 3.14e+01 g/l 260.1358 156.91 46.8 20.86 3 8 6 1.22 -3.6 -2 1 1 +small molecule DB02901 Dihydrotestosterone 3.37 -4.5 9.98e-03 g/l 290.4403 37.3 83.6 34.17 0 2 1 19.38 -0.88 0 4 1 true 3.55 +small molecule DB02902 3'-Phosphate-Adenosine-5'-Phosphate Sulfate -0.65 -2 5.05e+00 g/l 507.264 275.97 94.93 39.27 8 14 6 -2.1 4.94 -4 3 0 +small molecule DB02903 BV3 -0.34 -3.6 3.74e-01 g/l 1474.4815 580.64 365.63 155.93 42 33 17 12.01 8.63 4 8 0 +small molecule DB02904 Beta-3-Serine -3.4 0.59 4.65e+02 g/l 119.1192 83.55 27.05 11.33 3 4 3 3.75 9.95 0 0 1 true +small molecule DB02905 Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester -1.9 -2 3.39e+00 g/l 348.206 180.28 72.6 29.19 4 10 5 1.2 2.54 -2 3 1 true +small molecule DB02906 (2s,4s)-Alpha-Campholinic Acid 0.76 -0.67 3.99e+01 g/l 186.2481 57.53 49.46 20.33 2 3 2 12.55 -3.7 0 1 1 true +small molecule DB02907 2-Amino-Vinyl-Phosphate -1.5 -0.87 1.88e+01 g/l 139.0471 92.78 26.46 10.18 2 4 3 1.4 5.25 -2 0 1 true +small molecule DB02908 RU78783 0.03 -1.5 8.42e+00 g/l 252.0982 115.06 52.45 19.6 3 6 4 1.13 -2 1 1 true +small molecule DB02909 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid 3.5 -3.5 6.40e-02 g/l 222.624 50.44 55.52 21.13 2 2 1 3.13 -4.7 -1 2 1 true +small molecule DB02910 Octanoyl-Coenzyme A 0.45 -2.4 3.47e+00 g/l 893.73 363.63 199.84 83.87 26 17 9 0.83 4.95 -4 3 0 +small molecule DB02911 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine 0.56 -2.9 3.11e-01 g/l 242.2798 101.88 75.4 25.39 1 6 4 19.3 6.98 0 3 1 true +small molecule DB02912 Propionyl Coenzyme A -0.08 -2.1 7.22e+00 g/l 823.597 361.18 190.18 73.41 21 17 9 0.71 -3.8 -3 3 0 +small molecule DB02914 (6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene 6.81 -5.1 2.23e-03 g/l 268.4363 0 96.19 34.41 4 0 0 0 1 1 +small molecule DB02915 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine 4.62 -5.2 2.24e-03 g/l 350.361 50.7 85.92 32.83 4 4 1 13.07 2.69 0 3 1 true +small molecule DB02916 [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate -1.3 -1.8 5.93e+00 g/l 346.32 188.7 74.72 31.11 4 10 4 11.3 4.99 0 3 1 true +small molecule DB02917 N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide 1.81 -4.3 1.94e-02 g/l 389.449 99.6 97.29 38.72 4 5 2 9.82 3.07 0 3 1 true +small molecule DB02918 6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One 2.33 -3.4 9.93e-02 g/l 268.2162 59.92 63.64 23.95 4 4 1 10.34 -1.6 0 2 1 true +small molecule DB02919 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine 2.16 -3 3.51e-01 g/l 370.4057 121.64 106.31 37.74 6 9 2 16.08 4.3 0 3 1 true +small molecule DB02920 Zn(Ii)-(20-Oxo-Protoporphyrin Ix) 642.051 109.02 178.08 70.41 8 0 0 0 8 0 +small molecule DB02921 (South)-Methanocarba-Thymidine -0.83 -0.81 3.87e+01 g/l 252.2664 89.87 62.19 25.29 2 4 3 10.3 -2.6 0 3 1 true +small molecule DB02922 Hexafluoroacetone Hydrate 1.85 -2.4 6.69e-01 g/l 184.0372 40.46 20.3 8.45 2 2 2 4.99 -7 -1 0 1 true +small molecule DB02923 Biphenyl-2,3-Diol 2.46 -2.5 5.52e-01 g/l 186.2066 40.46 55.16 19.68 1 2 2 9.15 -6.3 0 2 1 true +small molecule DB02924 D-Limonene 1,2-Epoxide 2.81 -2.6 3.51e-01 g/l 152.2334 12.53 45.24 18.19 1 1 0 -4.2 0 2 1 true +small molecule DB02925 Piretanide 2.2 -3.6 9.14e-02 g/l 362.4 109.93 93.68 35.85 5 5 2 4.68 -0.62 -1 3 1 true 3.92 +small molecule DB02927 Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid -0.66 -2.5 1.12e+00 g/l 312.2567 159.18 68.76 29.18 10 7 5 1.09 9.42 -2 0 1 true +small molecule DB02928 3-Amino-6-Hydroxy-Tyrosine -2.6 -1.8 3.21e+00 g/l 212.2026 129.8 53.78 20.43 3 6 5 0.99 9.05 0 1 1 true +small molecule DB02929 K201 4.05 -6.1 3.70e-04 g/l 424.599 32.78 125.84 49.34 6 3 0 9.44 1 4 1 true +small molecule DB02930 Phosphothiophosphoric Acid-Adenylate Ester -0.53 -2.1 4.28e+00 g/l 523.247 258.9 99.81 40.57 8 13 7 0.69 4.99 -3 3 0 +small molecule DB02931 Coa-S-Acetyl Tryptamine 0.02 -2.6 2.66e+00 g/l 966.763 388.55 219.29 89.54 24 18 10 0.83 5.31 -4 5 0 +small molecule DB02932 (2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide 2.7 -4.7 9.28e-03 g/l 430.373 107.26 96.59 37.05 6 5 2 11.95 -4 0 2 1 true +small molecule DB02933 5'-Deoxy-5'-(Methylthio)-Tubercidin 0.04 -1.8 4.64e+00 g/l 296.345 106.42 76.21 29.8 3 6 3 12.47 7.2 1 3 1 true +small molecule DB02934 9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine -0.34 -1.5 8.73e+00 g/l 280.2798 113.52 67.19 27.58 2 7 3 12.45 4.22 0 3 1 true +small molecule DB02935 1-Methoxy-2-(2-Methoxyethoxy)Ethane 0.12 -0.34 6.09e+01 g/l 134.1736 27.69 35.1 15.5 6 3 0 -3.7 0 0 1 true +small molecule DB02936 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid 3.23 -4.9 5.29e-03 g/l 380.437 94.55 106.94 41.7 9 4 2 4.16 -2.2 -1 3 1 true +small molecule DB02937 Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate -1.6 -2.2 3.42e+00 g/l 550.164 273.06 94.01 41.02 8 14 8 1.87 5 -2 3 0 +small molecule DB02938 Heptanoic Acid 2.41 -1.6 2.98e+00 g/l 130.1849 37.3 35.67 15.33 5 2 1 5.15 -1 0 1 true +small molecule DB02939 [(1e)-4-Phenylbut-1-Enyl]Benzene 5.49 -5.8 3.09e-04 g/l 208.2982 0 70.71 25.46 4 0 0 0 2 1 +small molecule DB02940 (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid 0.36 -2 1.65e+00 g/l 186.231 75.68 48.67 18.4 2 4 2 3.6 4.23 -1 1 1 true +small molecule DB02941 3-(1-Aminoethyl)Nonanedioic Acid -2 -2.3 1.27e+00 g/l 231.2887 100.62 59.02 25.19 9 5 3 3.98 10.46 -1 0 1 true +small molecule DB02942 Inositol 1,3-Bisphosphate -1.3 -1.1 2.39e+01 g/l 340.1157 214.44 57.52 24.91 4 10 8 0.86 -3.6 -4 1 0 +small molecule DB02943 N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine -0.88 -3.9 4.95e-02 g/l 383.463 130.75 99.06 40.67 12 6 4 3.36 9.99 0 1 1 true +small molecule DB02945 L-Iduronic Acid -2.3 0.18 2.95e+02 g/l 194.1394 127.45 35.79 16.03 1 7 5 3.21 -3.7 -1 1 1 true +small molecule DB02946 Carpropamide 4.7 -5.7 6.05e-04 g/l 334.669 29.1 84.28 33.01 4 1 1 11.81 -1.8 0 2 1 true +small molecule DB02947 2-Fluoro-2'-Deoxyadenosine -0.52 -1.5 9.17e+00 g/l 269.2324 119.31 62.55 24.03 2 7 3 13.89 0.74 0 3 1 true +small molecule DB02948 Fosmidomycin -1.1 -0.92 2.19e+01 g/l 183.0997 98.07 36.83 15.06 4 5 3 1.81 -5.6 -1 0 1 true +small molecule DB02949 2-Acetyl-Protoporphyrin Ix 3.15 -2.8 1.05e+00 g/l 634.503 109.48 174.59 70.76 8 8 3 3.14 10.31 -1 8 1 +small molecule DB02950 Hymenialdisine 0.29 -3.3 1.63e-01 g/l 324.133 109.27 80.33 26.65 1 6 2 7.12 0.32 0 3 1 true +small molecule DB02951 3-Hydroxypyruvic Acid -1.4 0.3 2.09e+02 g/l 104.0615 74.6 19.69 8.17 2 4 2 2.57 -3.4 -1 0 1 true +small molecule DB02952 Alpha-Aminoisobutyric Acid -2.5 0.51 3.37e+02 g/l 103.1198 63.32 25.21 10.33 1 3 2 2.58 9.72 0 0 1 true +small molecule DB02953 2-Thiomethyl-3-Phenylpropanoic Acid 2.39 -2.9 2.80e-01 g/l 196.266 37.3 54.34 20.6 4 2 2 4.63 -9.6 -1 1 1 true +small molecule DB02954 (Carboxyhydroxyamino)Ethanoic Acid -0.66 -0.78 2.26e+01 g/l 135.0755 98.07 24.07 10.3 2 5 3 2.48 -6 -2 0 1 true +small molecule DB02955 Ricinoleic Acid 6.14 -5.1 2.54e-03 g/l 298.4608 57.53 89.07 38.38 15 3 2 4.99 -1.3 -1 0 0 +small molecule DB02956 Pentasulfide-Sulfur 2.83 160.325 0 36.13 13.31 2 0 0 8.82 0 0 1 true +small molecule DB02957 Orotidine-5'-Monophosphate -1.7 -1.6 8.61e+00 g/l 368.1908 203.16 70.74 29.37 5 10 6 1.21 -3.7 -3 2 0 +small molecule DB02958 Selenomethionine Selenoxide -2.9 -0.31 1.05e+02 g/l 212.11 80.39 44.74 15.94 4 4 2 1.6 9.11 0 0 1 true +small molecule DB02959 Oxitriptan -1.6 -1.8 3.63e+00 g/l 220.2246 99.34 58.18 22.03 3 4 4 2.15 9.18 0 2 1 true +small molecule DB02960 1-Carboxyethylaminomethyl-4-Aminomethylbenzene -2.1 -3.2 1.51e-01 g/l 209.2649 76.97 69.86 22.92 6 3 3 3.5 9.9 1 1 1 true +small molecule DB02961 L-Rhamnose -2 0.2 2.58e+02 g/l 164.1565 97.99 35.8 15.3 4 5 4 11.84 -3 0 0 1 true +small molecule DB02962 Benzimidazole 1.67 -0.84 1.70e+01 g/l 117.128 25.78 34.09 11.85 0 2 0 2.05 0 2 1 true 1.32 5.3 (at 25 °C) +small molecule DB02963 (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine 2.65 -4 3.14e-02 g/l 322.77 76.36 91.38 31.08 3 5 1 16.96 1.35 0 3 1 true +small molecule DB02964 8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One -1.6 -1.2 1.62e+01 g/l 264.256 131.28 56.96 23.69 1 6 6 9.21 -3 0 2 1 +small molecule DB02965 Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine -1.8 -1.7 5.55e+00 g/l 290.235 184.84 57.85 24.74 7 9 6 -1 9.33 -1 0 1 +small molecule DB02966 Fluoro-Willardiine -1.7 -1.8 3.83e+00 g/l 217.1545 112.73 44.85 17.72 3 5 3 1.72 8.56 0 1 1 true +small molecule DB02967 N-Ethylmaleimide 0.02 0.31 2.54e+02 g/l 125.1253 37.38 33 11.99 1 2 0 -4.3 0 1 1 true +small molecule DB02968 Penicillin G Acyl-Serine 0.78 -2.8 7.03e-01 g/l 437.467 173.71 127.83 42.4 10 8 3 1.34 8.6 -1 2 1 true +small molecule DB02969 4-Methyl-5-Hydroxyethylthiazole 0.67 -1.8 2.26e+00 g/l 143.207 33.12 37.32 14.92 2 2 1 15.62 3.12 0 1 1 true +small molecule DB02970 2-Propyl-Aniline 2.39 -1.9 1.75e+00 g/l 135.2062 26.02 45 16.26 2 1 1 4.38 0 1 1 true +small molecule DB02971 2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid -3.7 -0.01 1.59e+02 g/l 162.187 98.57 39.61 16.99 6 5 3 2.45 9.75 1 0 1 true +small molecule DB02972 1-Benzyl-(R)-Propylamine 2.3 -2.3 7.80e-01 g/l 149.2328 26.02 48.23 18.11 3 1 1 10.04 1 1 1 true +small molecule DB02973 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide 3 -4.2 2.40e-02 g/l 393.215 114.31 92.91 34.31 3 6 1 10.03 -1 0 3 1 true +small molecule DB02974 4-(4-Chlorophenyl)Imidazole 2.48 -1.6 4.78e+00 g/l 177.61 25.78 47.95 17.53 1 2 0 2.3 0 2 1 true +small molecule DB02975 Ge2270a 3.99 -5 1.25e-02 g/l 1290.52 350.18 350.49 131.66 11 17 7 11.11 0.3 0 11 0 +small molecule DB02976 Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester -0.94 -1.4 2.17e+01 g/l 568.2928 271.31 104.76 45.75 9 13 8 1.73 -3 -2 3 0 +small molecule DB02977 PNU177836 0.41 -3.8 1.01e-01 g/l 605.7196 189.84 159.94 65.78 21 12 8 2.74 8.39 -1 2 0 +small molecule DB02978 Beta-Hydroxyleucine -2.5 0.17 2.17e+02 g/l 147.1723 83.55 35.46 15.05 3 4 3 2.44 8.99 0 0 1 true +small molecule DB02979 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane 4.85 -6.1 3.07e-04 g/l 374.651 76.76 112.47 47.86 17 4 2 9.88 2 0 0 +small molecule DB02980 Thymidine-5'-(Dithio)Phosphate 0.66 -2.8 5.28e-01 g/l 354.34 105.17 74.27 31.78 4 5 4 0.87 -3.2 -2 2 1 true +small molecule DB02981 Vitamin B6 Complexed with 2-Amino-Hexanoic Acid -0.29 -2.7 6.87e-01 g/l 362.3154 149.21 85.71 34.75 10 8 5 1.19 10.08 -2 1 1 true +small molecule DB02982 Bombykol 6.38 -6 2.10e-04 g/l 238.4088 20.23 79.58 33 12 1 1 16.84 -2 0 0 0 +small molecule DB02983 Para-Mercury-Benzenesulfonic Acid -1.1 -1.6 9.70e+00 g/l 357.76 54.37 36.1 16.18 1 3 1 -2.5 -1 1 1 true +small molecule DB02984 4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline 3.92 -4.9 4.55e-03 g/l 327.401 56.27 93.29 35.19 5 5 1 16.13 4.62 0 3 1 true +small molecule DB02985 8-Iodo-Guanine 0.24 -2.9 3.57e-01 g/l 277.0226 97.15 60.84 19.35 0 5 4 -8.7 32.78 0 2 1 true +small molecule DB02986 N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide 0.16 -2.9 4.63e-01 g/l 338.447 106.33 72.2 30.94 4 4 2 7.9 -8.2 0 2 1 true +small molecule DB02987 Cysteine-S-Acetamide -3 -0.92 2.15e+01 g/l 178.21 106.41 40.93 17.1 5 4 3 2.07 8.83 0 0 1 true +small molecule DB02988 Imino-Tryptophan 1.28 -3.2 1.22e-01 g/l 202.2093 76.94 66.27 20.26 3 3 3 4.5 3.48 -1 2 1 true +small molecule DB02989 CRA_10972 1.45 -5.3 1.89e-03 g/l 357.814 109.68 129.51 38.42 5 5 2 8.66 9.56 1 3 1 true +small molecule DB02990 C16-Fatty-Acyl-Substrate-Mimic 7.27 -6.2 2.17e-04 g/l 357.594 46.17 105.75 46.41 18 2 1 15.78 -0.96 0 0 0 +small molecule DB02991 S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea 3.41 -3.9 3.53e-02 g/l 248.268 38.38 62.02 22.82 4 2 1 6.11 0 1 1 true +small molecule DB02992 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol -2.1 -1.4 1.49e+01 g/l 355.1734 217.24 66.29 28.42 10 11 9 -0.58 6.77 -3 0 0 +small molecule DB02993 8-Methyl-9-Oxoguanine -0.49 -1.3 7.71e+00 g/l 166.1374 93.51 40.22 15.38 0 4 2 9.81 -0.54 0 2 1 true +small molecule DB02994 Hydroxydimethylarsine Oxide -0.48 0.27 2.55e+02 g/l 137.9974 37.3 15.9 9.18 0 2 1 6.22 -1 0 1 true +small molecule DB02995 Cyclohexylammonium Ion -1.1 -3.3 7.40e-02 g/l 100.1821 27.64 42.23 12.76 0 0 1 10.45 1 1 1 true +small molecule DB02996 2-(Thiomethylene)-4-Methylpentanoic Acid 2.1 -1.9 1.80e+00 g/l 162.25 37.3 43.4 17.75 4 2 2 4.91 -9.6 -1 0 1 true +small molecule DB02998 Methyltrienolone 3.11 -3.9 3.32e-02 g/l 284.3927 37.3 86.29 32.9 0 2 1 18.9 -0.53 0 4 1 true +small molecule DB02999 Quisqualate -2.7 -0.55 5.36e+01 g/l 189.1262 121.96 36.51 15.39 3 5 3 1.46 8.56 -1 1 1 true +small molecule DB03000 9-Hydroxypropyladenine, S-Isomer -0.29 -1.6 5.45e+00 g/l 193.2058 89.85 52.21 19.22 2 5 2 15.17 5.12 0 2 1 true +small molecule DB03001 Peridinin 7.05 -5.9 8.80e-04 g/l 630.8101 105.59 188.7 73.67 9 5 2 14.04 -2.7 0 4 0 +small molecule DB03002 4-Iodophenol 2.92 -2.4 9.77e-01 g/l 220.0078 20.23 41.4 15.22 0 1 1 9.1 -6.3 0 1 1 true +small molecule DB03003 Glutathione Sulfonic Acid -2 -2.1 3.00e+00 g/l 355.322 213.19 71.33 31.33 10 10 6 -0.9 9.31 -2 0 0 +small molecule DB03004 1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One -1.5 -2.4 1.63e+00 g/l 395.452 167.1 90 37.89 10 8 5 1.85 9.49 -1 1 1 true +small molecule DB03005 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium 4.42 -6.4 2.96e-04 g/l 661.8603 111.55 217.57 77.08 12 6 3 8.89 2 8 0 +small molecule DB03006 4-Aminophenylarsonic Acid -0.42 -1.3 1.10e+01 g/l 217.0542 83.55 36.75 16.29 1 4 3 3.95 2.73 -1 1 1 true +small molecule DB03007 9r,13r-Opda 5.09 -5 3.22e-03 g/l 292.4131 54.37 87.26 35.38 11 3 1 4.78 -4.9 -1 1 0 +small molecule DB03008 5-Fluoro-Beta-L-Gulosyl Fluoride -0.83 0.11 2.56e+02 g/l 200.1374 90.15 34.63 15.35 1 5 4 11.61 -3.6 0 1 1 true +small molecule DB03009 2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One 2.51 -2.8 5.18e-01 g/l 321.319 66.32 73.31 29.18 4 4 1 11.59 -1.1 0 2 1 true +small molecule DB03010 Epothilone B 3.7 -5.2 3.42e-03 g/l 507.683 109.25 134.76 56.64 2 6 2 14.09 2.73 0 3 1 +small molecule DB03011 Adenosine-5'-(Dithio)Phosphate -0.09 -2.6 9.64e-01 g/l 379.352 145.61 82.05 33.7 4 8 5 0.88 4.99 -2 3 1 true +small molecule DB03012 Phenylalanine-N-Sulfonamide 0.03 -1.8 3.71e+00 g/l 244.268 109.49 56.94 22.87 4 5 3 3.44 -1.4 -1 1 1 true +small molecule DB03013 Di(N-Acetyl-D-Glucosamine) -2.6 -0.58 1.11e+02 g/l 424.4003 207.27 90.54 40.45 6 11 8 11.5 -3 0 2 0 +small molecule DB03015 6-Hydroxy-1,6-Dihydro Purine Nucleoside -2.4 -1.6 8.40e+00 g/l 271.2499 133.61 61.95 25.48 2 7 6 11.92 6.39 0 3 1 +small molecule DB03016 CRA_1801 0 -3.1 2.63e-01 g/l 252.2514 113.34 101.97 26.37 2 5 2 8.09 10.74 1 3 1 true +small molecule DB03018 3,4-Dimethylaniline 1.82 -1.4 4.48e+00 g/l 121.1796 26.02 40.84 14.41 0 1 1 5.18 0 1 1 true +small molecule DB03019 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine 3.18 -3.8 3.58e-02 g/l 246.116 51.8 57.17 22.3 1 3 1 16.46 3.45 0 2 1 true +small molecule DB03020 5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide -1.4 -2.5 2.16e+00 g/l 663.4251 331.35 141.43 57.62 11 15 8 1.84 5 -2 5 0 +small molecule DB03021 Ulapualide A 4.52 -4.8 1.32e-02 g/l 883.0352 226.99 251.67 95.57 16 12 2 14.03 4.36 0 4 0 +small molecule DB03022 3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate -1.6 -2 4.20e+00 g/l 440.2998 229.43 101.63 38.94 10 10 8 1.76 -3 -2 2 0 +small molecule DB03023 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine 0.49 -4.2 2.03e-02 g/l 302.782 70.87 107.19 32.15 2 3 2 19.69 6.57 0 3 1 true +small molecule DB03024 2-Methyl-3-(2-Aminothiazolo)Propanal 1.19 -1.9 2.37e+00 g/l 170.232 55.98 44.57 17.44 3 3 1 14.42 4.69 0 1 1 true +small molecule DB03025 1-Octen-3-Ol 2.43 -2 1.31e+00 g/l 128.212 20.23 40.17 16.25 5 1 1 17.49 -1.7 0 0 1 true +small molecule DB03026 Phosphoglycolohydroxamic Acid -1.2 -1.1 1.38e+01 g/l 171.0459 116.09 28.81 12.04 3 5 4 1.32 -5.6 -2 0 1 true +small molecule DB03028 1h-Benoximidazole-2-Carboxylic Acid 1.3 -1.7 3.12e+00 g/l 161.1375 63.08 41 15.36 1 4 1 2.86 -0.57 -1 2 1 true +small molecule DB03029 Ortho-Xylene 3.16 -2.7 2.05e-01 g/l 106.165 0 36.14 12.95 0 0 0 0 1 1 true +small molecule DB03030 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole 4.21 -3.5 7.98e-02 g/l 254.35 17.82 75.22 28.51 3 1 0 5.43 0 3 1 true +small molecule DB03031 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide 5.38 -6.6 1.33e-04 g/l 539.772 78.51 155.04 63.68 12 4 2 9.91 4.63 0 5 0 +small molecule DB03032 S-Octylglutathione -0.83 -4.1 3.41e-02 g/l 419.536 158.82 106.09 46.38 17 7 5 1.81 9.31 -1 0 1 true +small molecule DB03033 1-Methyloxy-4-Sulfone-Benzene -0.16 -2.2 9.59e-01 g/l 172.202 43.37 41.38 16.44 2 3 1 5.26 -4.8 -1 1 1 true +small molecule DB03034 Dextrofloxacine -0.02 -2.4 1.44e+00 g/l 361.3675 73.32 94.94 36.75 2 7 1 5.45 6.2 -1 4 1 true +small molecule DB03035 1,8-Di-Hydroxy-4-Nitro-Anthraquinone 2.02 -3.2 1.90e-01 g/l 285.2085 120.42 72.44 25.51 1 6 2 7.11 -5.2 0 3 1 true +small molecule DB03037 Oxidized Acetyl Dithranol 2.17 -3.3 1.47e-01 g/l 298.247 111.9 76.42 28.37 2 6 3 2.95 -4.4 -1 3 1 true +small molecule DB03038 LY341770 0.27 -3.8 7.25e-02 g/l 449.4228 202.62 120.58 44.39 9 11 4 3.12 0.77 -1 4 0 +small molecule DB03039 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide 2 -4.2 1.98e-02 g/l 326.318 89.26 77.24 29.94 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB03040 Nitrilotriacetic Acid -0.98 -0.78 3.17e+01 g/l 191.1388 115.14 38.24 16.12 6 7 3 1.78 5.58 -3 0 1 true +small molecule DB03041 Udp-Glucuronic Acid -1.2 -1.5 1.81e+01 g/l 580.2853 308.61 106.32 46.06 9 15 9 1.72 -3.7 -3 3 0 +small molecule DB03042 5-Phosphoarabinonic Acid -2.3 -1.1 2.00e+01 g/l 246.1092 164.75 43.18 18.91 6 8 6 1.48 -3.5 -3 0 1 +small molecule DB03043 (S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid -1.8 -1.1 2.13e+01 g/l 256.14 76.21 59.27 19.94 3 4 2 0.57 9.3 0 2 1 true +small molecule DB03044 1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea 5.32 -5.2 3.75e-03 g/l 527.6572 80.65 157.01 59.73 8 5 2 11.46 6.78 0 5 0 +small molecule DB03045 Pantothenyl-Aminoethanol-Acetate Pivalic Acid 0.55 -2.8 6.24e-01 g/l 388.4559 131.03 96.53 41.2 13 5 3 12.69 -1.5 0 0 1 true +small molecule DB03046 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide 1.49 -3.6 9.45e-02 g/l 344.388 111.06 102.34 34.96 3 6 2 11.26 1 3 1 true +small molecule DB03047 L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine 7.88 -6.8 1.07e-04 g/l 709.9329 134.38 205.79 84.63 36 5 2 1.87 10 0 0 0 +small molecule DB03048 6-Carboxymethyluracil -0.83 -1.6 4.00e+00 g/l 170.1228 95.5 37.82 14.31 2 4 3 3.77 -5.3 -1 1 1 true +small molecule DB03049 S-Selanyl Cysteine -2.9 -0.54 5.75e+01 g/l 200.12 63.32 41.35 14 3 3 2 1.17 9.05 0 0 1 true +small molecule DB03050 Geran-8-Yl Geran 7.18 -5 2.97e-03 g/l 274.484 0 97.01 37.3 9 0 0 0 0 1 +small molecule DB03051 Tetrahydrofuran-2-Carboxylic Acid -0.03 0.5 3.64e+02 g/l 116.1152 46.53 26.38 10.97 1 3 1 3.83 -4.2 -1 1 1 true +small molecule DB03052 Dazoxiben 1.44 -2.3 1.28e+00 g/l 232.2353 64.35 61.72 23.35 5 4 1 4.36 6.77 -1 2 1 true +small molecule DB03053 1-Aminocyclopropylphosphonate -1.6 -0.45 5.45e+01 g/l 136.0663 86.38 26.98 10.87 1 4 2 -0.29 10.06 -1 1 1 true +small molecule DB03054 Tribromomethane 2.5 -2.1 1.88e+00 g/l 252.731 0 29.79 11.76 0 0 0 0 0 1 true +small molecule DB03056 4-Piperidino-Piperidine 1.48 -1.1 1.48e+01 g/l 168.2792 15.27 52.29 20.83 1 2 1 10.75 2 2 1 true +small molecule DB03057 Malonaldehyde 0.1 0.52 2.41e+02 g/l 72.0627 34.14 17.14 6.42 2 2 0 6.68 -6.8 -1 0 1 true +small molecule DB03058 Isatoic Anhydride -0.13 -0.43 4.62e+01 g/l 123.1525 46.25 37.57 13.21 1 2 2 14.99 3.55 0 1 1 true +small molecule DB03059 Acetoacetyl-Coenzyme A -0.37 -2.4 3.83e+00 g/l 851.607 380.7 182.1 75.53 22 18 9 0.83 4.95 -4 3 0 +small molecule DB03060 Sri-9662 2.65 -4.1 2.73e-02 g/l 337.3758 109.17 101.3 35.55 4 7 2 16.06 3.89 0 3 1 true +small molecule DB03061 (R)-N-(1-Methyl-Hexyl)-Formamide 1.98 -1.8 2.49e+00 g/l 143.2267 29.1 42.37 17.54 5 1 1 16.77 -0.2 0 0 1 true +small molecule DB03062 (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone 2.83 -4 4.25e-02 g/l 404.4617 82.18 114.23 44.88 9 5 1 8.99 1 4 1 true +small molecule DB03063 N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide 4.85 -5.9 9.88e-04 g/l 805.9112 153.17 219.47 86.1 18 10 2 13.98 -0.27 0 7 0 +small molecule DB03064 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline 3.9 -3.7 5.38e-02 g/l 253.3373 66.4 71.08 29.71 9 3 2 6.66 -5.3 -1 1 1 true +small molecule DB03065 7-Nitroindazole-2-Carboxamidine 0.63 -2.5 6.22e-01 g/l 205.1735 113.51 74.3 18.83 1 5 2 8.66 1 2 1 true +small molecule DB03066 D-Lactic Acid -0.79 0.79 5.62e+02 g/l 90.0779 57.53 18.84 8.05 1 3 2 3.78 -3.7 -1 0 1 true 3.83 +small molecule DB03067 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid 3.31 -6.2 4.19e-04 g/l 586.4627 233.67 152.53 55.78 10 10 4 2.84 -3.8 -2 4 0 +small molecule DB03068 Zebularine -1.3 -0.59 5.82e+01 g/l 228.202 102.59 51.68 20.83 2 6 3 12.55 -3 0 2 1 true +small molecule DB03069 Cytidine-5'-Diphospho-Beta-D-Xylose -1.2 -1.4 2.23e+01 g/l 535.291 280.59 102.47 43.55 8 14 8 1.73 -0.58 -2 3 0 +small molecule DB03070 Selenazole-4-Carboxyamide-Adenine Dinucleotide -1.4 -2 7.05e+00 g/l 716.35 327.27 145.05 56.71 11 16 8 1.86 5 -2 5 0 +small molecule DB03071 4-Methylidene-5-One -2.7 -1.3 1.04e+01 g/l 199.2071 101.37 48.11 19.91 3 5 3 3.14 8.09 0 1 1 true +small molecule DB03072 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone 3.89 -4.5 1.26e-02 g/l 377.4546 44.7 113.01 42.19 5 3 1 9.95 8.78 1 4 1 true +small molecule DB03073 3-Methoxybenzamide 0.64 -1.5 4.58e+00 g/l 151.1626 52.32 41.6 15.33 2 2 1 14.16 -1.3 0 1 1 true +small molecule DB03074 7-Deaza-7-Cyano-Guanine -0.44 -1.5 5.91e+00 g/l 174.1396 108.45 44.51 15.48 0 5 2 7.49 -1.3 0 2 1 true +small molecule DB03075 (Diphosphono)Aminophosphonic Acid -2.6 256.9702 173.62 38.35 15.09 4 8 6 0.68 -8.6 -5 0 1 +small molecule DB03076 AHA047 3.68 -4.3 3.19e-02 g/l 631.738 128.64 170.03 65.21 11 8 3 13.12 -0.72 0 5 0 +small molecule DB03077 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione 0.79 -2.6 7.10e-01 g/l 300.3508 99.88 80.15 34.48 13 7 2 -1 0 1 1 true +small molecule DB03078 PASBN 2.07 -2.8 4.41e-01 g/l 292.2238 72.83 74.59 27.55 6 3 1 1.33 -7.3 -1 2 1 true +small molecule DB03079 Alpha-Ribazole-5'-Phosphate Derivative -0.74 -2.1 2.41e+00 g/l 330.2305 134.27 72.44 29.42 4 7 4 1.22 5.31 -2 3 1 true +small molecule DB03080 17-Dmag 1.84 -4.5 2.11e-02 g/l 616.7455 169.52 172.38 66.01 8 9 4 12.78 7.31 1 2 1 +small molecule DB03081 Crc200 (Chiron-Behring) 0.18 -4.5 1.94e-02 g/l 601.714 191.98 168.66 62.43 11 9 5 3.72 11.47 0 3 0 +small molecule DB03082 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide 1.79 -4.5 1.16e-02 g/l 411.4591 142.8 133.28 44.05 6 7 5 11.79 11.12 2 4 1 true +small molecule DB03083 IC261 3.2 -4.5 1.04e-02 g/l 311.3319 56.79 89.12 32.55 4 4 1 11.31 -2 0 3 1 true +small molecule DB03084 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine 6.06 -4.8 8.10e-03 g/l 485.452 58.87 136.38 53.37 7 5 1 15.07 8.89 1 5 1 +small molecule DB03085 Hydroxyacetic Acid -1 0.9 6.08e+02 g/l 76.0514 57.53 14.35 6.2 1 3 2 3.53 -3.6 -1 0 1 true -1.11 3.83 +small molecule DB03086 N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide 2.41 -3.5 9.52e-02 g/l 305.4152 87.38 88.68 34.75 6 4 4 12.45 8.77 1 2 1 true +small molecule DB03087 2-(Sec-Butyl)Thiazole 3.06 -2.3 6.67e-01 g/l 141.234 12.89 39.51 15.76 2 1 0 3.34 0 1 1 true +small molecule DB03088 Pyroglutamic Acid -1 0.07 1.51e+02 g/l 129.114 66.4 28.09 11.42 1 3 2 3.61 -1.8 -1 1 1 true +small molecule DB03089 L-Iso-Aspartate -3.2 0.39 3.72e+02 g/l 132.0947 103.45 37.37 10.92 3 5 2 1.7 9.61 -1 0 1 true +small molecule DB03090 Ethylaminobenzylmethylcarbonyl Group 1.78 -2.5 5.81e-01 g/l 177.2429 29.1 53.71 20.26 5 2 1 16.96 8.32 1 1 1 true +small molecule DB03091 4-Amido-4-Carbamoyl-Butyric Acid -3.5 -0.26 7.97e+01 g/l 146.1445 106.41 33.11 13.85 4 4 3 4.06 8.46 0 0 1 true +small molecule DB03092 5-Hydroxymethyl-Chonduritol -2.3 0.37 4.12e+02 g/l 176.1672 101.15 40.23 16.55 1 5 5 12.65 -2.8 0 1 1 true +small molecule DB03093 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine 2.32 -3.2 1.73e-01 g/l 303.2917 98.94 81.17 29.13 4 6 2 10.3 1.93 0 3 1 true +small molecule DB03094 3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On -3.3 -0.56 5.95e+01 g/l 216.2376 121.68 51.31 21.45 4 6 4 3.68 8.76 1 1 1 true +small molecule DB03095 Tetramethylammonium Ion -4.1 -2.9 1.33e-01 g/l 74.1448 0 35.9 9.75 0 0 0 1 0 1 true +small molecule DB03096 N-Aminoethylmorpholine -0.99 0.88 9.84e+02 g/l 130.1882 38.49 37.01 14.86 2 3 1 9.37 1 1 1 true +small molecule DB03097 Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole 0.14 -2.1 2.35e+00 g/l 331.2185 158.17 76.71 28.89 6 8 5 1.75 5.74 -3 2 1 true +small molecule DB03098 [Methylseleno]Acetate -0.19 -0.2 1.07e+02 g/l 152.03 40.13 41.28 8.99 2 2 0 3.11 -1 0 1 true +small molecule DB03099 5-Amino 6-Nitro Uracil -1.1 -1.9 1.97e+00 g/l 172.099 130.04 34.58 13.01 1 5 3 6.07 -4.3 -1 1 1 true +small molecule DB03100 6-Nitroindazole 1.74 -1.6 4.48e+00 g/l 162.1256 71.6 42.82 14.12 1 4 0 0.99 0 2 1 true +small molecule DB03101 Ribose-1-Phosphate -2 -0.82 3.52e+01 g/l 230.1098 136.68 40.83 18.17 3 7 5 1.16 -3 -2 1 1 true +small molecule DB03102 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid 0.22 -3.2 1.84e-01 g/l 271.247 112.93 60.9 24.55 3 6 3 1.84 -4.2 -2 2 1 true +small molecule DB03103 Thymidine-5'- Diphosphate -0.87 -1.8 6.94e+00 g/l 402.1884 192.16 77.16 32.32 6 9 5 1.77 -3.2 -2 2 1 true +small molecule DB03104 RU82129 3.73 -6 5.15e-04 g/l 567.6316 132.88 160.08 60.77 10 6 3 3.71 0.7 -1 4 1 +small molecule DB03105 5-Hydroxy Norvaline -3.1 0.3 2.68e+02 g/l 133.1457 83.55 31.55 13.48 4 4 3 2.36 9.22 0 0 1 true +small molecule DB03106 Myo-Inositol -2.6 0.43 4.85e+02 g/l 180.1559 121.38 35.77 16.13 0 6 6 12.29 -3.6 0 1 1 +small molecule DB03107 Beta-Alanine -3.3 0.74 4.94e+02 g/l 89.0932 63.32 20.7 8.62 2 3 2 4.08 10.31 0 0 1 true -3.05 3.63 (at 5 °C) +small molecule DB03108 4-Phospho-D-Erythronate -2.3 -1 1.96e+01 g/l 216.0832 144.52 37.22 16.15 5 7 5 1.47 -3.6 -3 0 1 true +small molecule DB03109 N-Acetyl-D-Allosamine -2.6 0.06 2.54e+02 g/l 221.2078 119.25 47.02 21.04 2 6 5 11.6 -0.78 0 1 1 true +small molecule DB03110 2-Chlorophenol 2.4 -0.94 1.48e+01 g/l 128.556 20.23 32.84 11.93 0 1 1 7.97 -6.7 0 1 1 true +small molecule DB03111 Glucosamine 1-Phosphate -2.6 -0.87 3.51e+01 g/l 259.151 162.7 48.45 21.31 3 8 6 1.18 8.69 -1 1 1 +small molecule DB03112 6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid 0.71 -2.5 7.76e-01 g/l 258.337 78.43 64.65 26.83 6 3 3 4.58 -1.9 -1 2 1 true +small molecule DB03113 3-Fluoro-2-(Phosphonooxy)Propanoic Acid -1.6 -1.3 9.02e+00 g/l 188.0483 104.06 29.56 12.56 4 5 3 0.5 -3 0 1 true +small molecule DB03114 PAS219 2.34 -2.7 6.50e-01 g/l 298.2714 72.83 75.72 29.55 6 3 1 1.37 -7.3 -1 2 1 true +small molecule DB03115 5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide 3.17 -4.7 1.15e-02 g/l 561.089 90.82 103.76 41.55 7 5 4 11.61 -3 0 2 1 +small molecule DB03116 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate -1.3 -1.7 7.87e+00 g/l 422.1732 237.58 77.74 32.23 8 12 7 0.72 -3.6 -6 1 0 +small molecule DB03117 2-Carboxypropyl-Coenzyme A -0.63 -2.3 3.90e+00 g/l 853.623 383.86 182.8 76.48 22 18 10 0.83 5.03 -5 3 0 +small molecule DB03118 1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone 1.85 -3.1 2.26e-01 g/l 289.677 107.55 76.27 27.13 3 5 3 6.68 -2.2 -1 3 1 true +small molecule DB03119 Pentane 3.41 -2.5 2.10e-01 g/l 72.1488 0 24.81 10.27 2 0 0 0 0 1 true +small molecule DB03120 Para-Toluene Sulfonate -0.88 -1.9 2.30e+00 g/l 172.202 54.37 41.72 16.55 1 3 1 -2.1 -1 1 1 true +small molecule DB03121 1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid 3.82 -4.5 1.01e-02 g/l 309.3591 51.46 89.57 33.54 5 3 1 4.45 -4.8 -1 3 1 true +small molecule DB03124 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid 0.53 -4.2 2.78e-02 g/l 464.446 187.17 111.1 44.73 9 9 5 2.42 -0.96 -2 2 1 true +small molecule DB03125 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium 0.03 -3.1 2.83e-01 g/l 291.3257 106.76 81.67 30.11 5 6 3 17.33 7.16 1 2 1 true +small molecule DB03126 Mant-Adp 0.19 -2.5 1.91e+00 g/l 544.349 230.47 123.45 48.29 10 12 5 2.25 5.01 -2 4 0 +small molecule DB03127 Benzamidine -0.8 -1.6 3.57e+00 g/l 121.1598 51.61 48.53 13.25 1 1 2 11.53 1 1 1 true +small molecule DB03128 Acetylcholine -2.9 -3.1 1.36e-01 g/l 146.2074 26.3 51.35 16.69 4 1 0 -7 1 0 1 true +small molecule DB03129 [3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine -0.75 -0.78 3.73e+01 g/l 188.013 91.33 53.5 20.57 5 5 3 12.17 1 1 1 true +small molecule DB03130 S-P-Nitrobenzyloxycarbonylglutathione -2 -3.2 2.86e-01 g/l 488.469 234.1 113.39 46.55 15 11 6 1.76 9.31 -1 1 0 +small molecule DB03132 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid 1.19 -3.5 1.01e-01 g/l 289.394 67.26 68.96 28.81 5 4 1 -1.3 1.11 -1 2 1 true +small molecule DB03133 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole -0.38 -1.2 2.04e+01 g/l 293.2952 115.93 71.83 30.47 2 7 4 12.45 1.29 0 3 1 true +small molecule DB03134 2-Aminopimelic Acid -3.2 -1.1 1.26e+01 g/l 175.1824 100.62 40.49 17.63 6 5 3 2.13 9.53 -1 0 1 true +small molecule DB03135 [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid -1.2 -0.9 2.15e+01 g/l 169.0731 98.07 31.97 13.13 3 5 3 1.79 -5.7 -1 0 1 true +small molecule DB03136 4-Iodobenzo[B]Thiophene-2-Carboxamidine 0.25 -4.4 1.48e-02 g/l 303.143 51.61 75.02 24.19 1 1 2 8.59 1 2 1 true +small molecule DB03137 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine 3.15 -4.1 2.74e-02 g/l 369.3928 88.08 101.38 38.33 7 6 1 17.67 0.97 0 3 1 true +small molecule DB03138 Perchlorate Ion -0.098 99.451 74.27 11.91 5.23 0 4 0 -6.9 -1 0 1 true +small molecule DB03139 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid 1.06 -3.7 6.93e-02 g/l 357.468 107.53 91.51 38.6 11 4 4 4.47 0.074 -1 2 1 true +small molecule DB03140 4-Carboxyphenylboronic Acid 0.3 -2.1 1.17e+00 g/l 165.939 77.76 37.86 16.07 2 4 3 3.59 -5.5 -1 1 1 true +small molecule DB03141 3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile 3.57 -4.6 1.41e-02 g/l 598.669 145.41 161.29 61.2 7 7 3 9.19 -3.2 0 5 1 +small molecule DB03142 Alpha-L-Arabinose -2.6 0.85 1.07e+03 g/l 150.1299 90.15 29.96 13.49 1 5 4 11.31 -3 0 1 1 true +small molecule DB03143 Nonan-1-Ol 3.76 -3 1.50e-01 g/l 144.2545 20.23 45.14 19.52 7 1 1 16.84 -2 0 0 1 true +small molecule DB03144 N-Omega-Hydroxy-L-Arginine -3.6 -2.1 1.49e+00 g/l 190.2004 131.46 66.18 19.04 5 7 6 2.2 10.48 1 0 1 +small molecule DB03145 4-Methyl-5-Hydroxyethylthiazole Phosphate 0.09 -1.9 2.73e+00 g/l 223.187 79.65 48.2 19.25 4 4 2 1.61 2.58 -2 1 1 true +small molecule DB03146 2-Deazo-6-Thiophosphate Guanosine-5'-Monophosphate -1.3 -2.2 2.78e+00 g/l 445.259 218.83 86.2 36.51 6 11 7 0.88 4.68 -4 3 0 +small molecule DB03147 Flavin adenine dinucleotide -0.78 -2.3 4.25e+00 g/l 785.5497 356.42 177.43 70.62 13 19 9 1.86 4.99 -3 6 0 +small molecule DB03148 Phosphomethylphosphonic Acid Adenosyl Ester -1.9 -2.1 3.36e+00 g/l 425.2283 223.37 87.3 35.21 6 12 6 0.98 4.99 -2 3 0 +small molecule DB03149 Phenylalanylmethane 0.7 -2.2 1.07e+00 g/l 163.2163 43.09 48.67 18.28 3 2 1 17.64 7.71 1 1 1 true +small molecule DB03150 2',3'-Dideoxythymidine-5'-Monophosphate -1.1 -1.7 6.52e+00 g/l 306.2091 125.4 65.49 26.7 4 6 3 1.31 -4.2 -2 2 1 true +small molecule DB03151 (Mu-4-Sulfido)-Tetra-Nuclear Copper Ion 1 286.249 0 5.76 6.91 0 0 0 0 5 1 true +small molecule DB03152 B-2-Octylglucoside 1.2 -1.3 1.52e+01 g/l 292.3685 99.38 72.95 33.39 9 6 4 11.33 -3 0 1 1 true +small molecule DB03153 3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol 0 -1.9 1.55e+00 g/l 136.1115 70.73 35.58 11.72 0 5 1 10.2 0.38 0 2 1 true +small molecule DB03154 {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid 1.85 -2.7 8.28e-01 g/l 388.1453 115.06 75.95 28.24 4 6 4 0.19 -3 2 1 true +small molecule DB03155 1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione -0.68 -1.6 8.91e+00 g/l 326.1723 145.63 61.75 25.73 4 7 4 0.58 -3 -2 2 1 true +small molecule DB03156 D-Glucuronic Acid -2.3 0.18 2.95e+02 g/l 194.1394 127.45 35.79 16.37 1 7 5 3.21 -3.7 -1 1 1 true -2.57 +small molecule DB03157 N,O-Didansyl-L-Tyrosine 3.83 -5.8 9.95e-04 g/l 647.761 133.32 174.95 65.03 10 8 2 2.89 4.9 -1 5 1 +small molecule DB03158 D-Myo-Inositol-1,4-Bisphosphate -1.3 -1.1 2.44e+01 g/l 340.1157 214.44 57.52 25.05 4 10 8 0.86 -3.7 -4 1 0 +small molecule DB03159 CRA_8696 1.41 -6.3 1.98e-04 g/l 327.3792 90.46 122.3 37.2 3 2 3 9.36 11.22 1 4 1 true +small molecule DB03160 N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate -0.01 -3.2 2.39e-01 g/l 418.3786 166.28 100.24 41.3 13 9 5 1.74 7.99 -2 1 1 true +small molecule DB03161 Thymidine-5'-Diphospho-Beta-D-Xylose -1.3 -1.7 1.13e+01 g/l 534.303 251.08 103.34 43.95 8 12 7 1.73 -3.2 -2 3 0 +small molecule DB03162 4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid -0.26 -1.4 5.27e+00 g/l 146.125 83.31 30.01 11.33 1 5 2 2.68 -3.1 -2 1 1 true +small molecule DB03163 (2-[2-Ketopropylthio]Ethanesulfonate -1.4 -0.92 2.39e+01 g/l 198.26 71.44 43.56 18.73 5 4 1 -1 -7.5 -1 0 1 true +small molecule DB03164 6-Amino-1-Methylpurine -2.9 -1.6 4.33e+00 g/l 149.1533 68.57 41.81 14.43 0 4 1 17.96 -1.9 1 2 1 true +small molecule DB03165 2-Dimethylamino-Ethyl-Diphosphate -0.51 -1.2 1.46e+01 g/l 249.096 116.53 48.03 19.73 6 6 3 1.76 9.1 -1 0 1 true +small molecule DB03166 Acetic acid -0.29 0.8 4.90e+02 g/l 59.044 40.13 23.48 4.96 0 2 0 4.54 -1 0 1 true -0.17 4.76 (at 25 °C) +small molecule DB03167 Pentabromophenol 5.3 -5.4 2.06e-03 g/l 488.592 20.23 66.15 26.18 0 1 1 5.01 -8.4 -1 1 1 +small molecule DB03168 Nicotinamide Adenine Dinucleotide Cyclohexanone -0.64 -2.7 1.71e+00 g/l 759.5522 338.16 167.73 69.15 12 16 7 -7 5 -1 6 0 +small molecule DB03169 (S)-Hmg-Coa +small molecule DB03170 Dephospho Coenzyme A -0.98 -2.4 2.56e+00 g/l 687.554 300.03 151.87 62.51 16 14 9 1.86 5 -2 3 0 +small molecule DB03171 Indole-3-Propanol Phosphate 1.21 -2.2 1.59e+00 g/l 255.2069 82.55 64.19 24.68 5 3 3 1.8 -2 2 1 true +small molecule DB03172 Tubercidin -0.83 -1.2 1.66e+01 g/l 266.2533 126.65 65.37 25.6 2 7 4 12.46 7.2 1 3 1 true -0.80 +small molecule DB03173 CRA_10433 1.34 -5.6 1.00e-03 g/l 335.3996 99.69 120.04 37.92 4 3 3 9.66 11.23 1 4 1 true +small molecule DB03174 Phosphonoacetaldehyde -1.1 -0.73 2.32e+01 g/l 124.0325 74.6 22.71 8.75 2 4 2 1.69 -7.3 -1 0 1 true +small molecule DB03175 1-Proponol 0.21 0.81 3.91e+02 g/l 60.095 20.23 17.53 7.23 1 1 1 16.85 -2 0 0 1 true 0.25 16.1 +small molecule DB03176 3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid 4.88 -5 3.19e-03 g/l 355.213 66.76 89.39 34.26 5 3 2 3.27 -5.7 -1 2 1 +small molecule DB03177 5-methylbenzimidazole 1.82 -1.3 6.80e+00 g/l 132.1625 28.68 40.01 14.4 0 1 1 12.46 6 0 2 1 true +small molecule DB03178 Guanosine-2',3'-Cyclophosphorothioate -0.87 -2.2 2.38e+00 g/l 361.271 153.45 79.71 31.18 2 7 4 2.04 1.41 -1 4 1 true +small molecule DB03179 Sinapoyl Coenzyme A 0.43 -2.5 3.03e+00 g/l 971.713 402.32 215.2 89.37 22 20 10 0.82 4.95 -4 5 0 +small molecule DB03180 4,5-Dimethyl-1,2-Phenylenediamine 0.88 -1 1.31e+01 g/l 136.1943 52.04 45.54 15.79 0 2 2 5.23 0 1 1 true +small molecule DB03181 2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione 3.62 -4.6 1.01e-02 g/l 367.3984 91.23 101.19 38.56 4 4 2 7.33 -5.7 0 3 1 true +small molecule DB03182 Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex -0.59 -2.3 3.91e+00 g/l 811.4957 383.86 165.56 69.89 20 18 10 0.82 4.98 -5 3 0 +small molecule DB03183 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 2.47 -2.8 4.48e-01 g/l 259.3037 70.14 75.64 28.71 4 3 1 4.66 0 2 1 true +small molecule DB03184 5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid -2.9 0.13 1.93e+02 g/l 144.1717 75.35 35.33 14.74 1 4 3 3.13 8.62 0 1 1 true +small molecule DB03185 1-Beta-Ribofuranosyl-1,3-Diazepinone -1.4 -0.12 1.83e+02 g/l 242.2286 102.26 57.26 22.73 2 5 4 10.29 -3 0 2 1 true +small molecule DB03186 U-Pi-a-Pi -0.57 -2.2 5.12e+00 g/l 797.3476 393.53 153.96 63.13 14 19 9 0.68 4.93 -6 5 0 +small molecule DB03187 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid -0.53 -3.8 5.05e-02 g/l 313.5 83.55 82.81 34.54 13 4 3 4.06 8.33 0 0 1 true +small molecule DB03188 4-Thio-Beta-D-Glucopyranose -1.4 -0.57 5.30e+01 g/l 196.221 90.15 42.13 18.28 1 5 5 9.49 -3 0 1 1 true +small molecule DB03189 Cu-Cyclam 0.63 0.49 7.99e+02 g/l 259.839 12.96 57.43 24.91 0 4 0 11.3 1 4 1 true +small molecule DB03190 N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate -0.66 -1.6 1.29e+01 g/l 468.4926 195.6 105.56 47.49 13 11 7 11.84 -3 0 2 0 +small molecule DB03191 3-Oxiran-2ylalanine -2.9 0.54 4.57e+02 g/l 131.1299 75.85 29.36 12.49 3 4 2 2.08 9.45 0 1 1 true +small molecule DB03192 3r-Hydroxydecanoyl-Coa 0.31 -2.5 3.25e+00 g/l 937.783 383.86 210.56 88.99 28 18 10 0.83 4.95 -4 3 0 +small molecule DB03193 Stearic acid 8.02 -6.6 6.61e-05 g/l 284.4772 37.3 86.29 38.64 16 2 1 4.95 -1 0 0 8.23 +small molecule DB03194 Beta-L-Methyl-Fucose -1.6 0.66 8.12e+02 g/l 178.1831 79.15 39.13 17.36 1 5 3 12.23 -3.6 0 1 1 true +small molecule DB03195 Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester -0.81 -1.7 6.05e+00 g/l 324.1995 125.4 64.59 26.61 4 6 3 1.22 -4.2 -2 2 1 true +small molecule DB03196 4-Nitrophenyl-Ara -0.09 -1.2 1.58e+01 g/l 271.2234 124.97 61.55 24.67 4 7 3 12.26 -3 0 2 1 true +small molecule DB03197 6-Hydroxymethylpterin -1.1 -2 1.80e+00 g/l 193.1628 113.49 48.11 17.69 1 6 3 9.99 1.2 0 2 1 true +small molecule DB03198 Thio-Maltohexaose -2.9 -0.63 2.43e+02 g/l 1039.056 478.44 217.04 99.96 16 28 20 11.22 -3.7 0 6 0 +small molecule DB03199 4-Methoxy-E-Rhodomycin T 2.22 -3.1 4.31e-01 g/l 599.6256 172.29 153.3 61.94 7 11 4 9.22 8.32 1 5 0 +small molecule DB03200 7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate -2.8 -2 3.28e+00 g/l 332.2066 160.05 70.67 28.01 4 9 4 1.23 4.14 -2 3 1 true +small molecule DB03201 D-Cysteine -2.6 -0.72 2.31e+01 g/l 121.158 63.32 28.22 11.48 2 3 3 2.35 9.05 0 0 1 true +small molecule DB03202 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide 1.94 -5.1 4.22e-03 g/l 489.469 151.03 113.23 44.81 8 7 3 6.87 3.58 -1 2 1 true +small molecule DB03203 Sphingosine 5.15 -4.9 3.90e-03 g/l 299.4919 66.48 91.89 39.36 15 3 3 14.12 9.23 1 0 1 true +small molecule DB03204 5-(Aminomethyl)-2-Methylpyrimidin-4-Amine -0.75 -0.85 1.95e+01 g/l 138.1704 77.82 40.83 14.61 1 4 2 8.5 1 1 1 true +small molecule DB03205 Pyrroloquinoline Quinone 0.46 -3.5 9.66e-02 g/l 329.1981 171.82 72.77 28.69 3 10 3 2.94 1.24 -3 3 1 true +small molecule DB03206 1-Deoxynojirimycin -2.2 0.5 5.11e+02 g/l 163.1717 92.95 36.57 15.86 1 5 5 12.91 8.06 1 1 1 true -1.80 +small molecule DB03207 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid 3.05 -5.3 2.14e-03 g/l 393.456 74.68 106.9 41.19 3 4 1 3.35 -1 4 1 true +small molecule DB03208 Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose 3.43 -3.1 6.79e-01 g/l 940.6772 444.18 214.75 86.61 16 21 15 7.43 -5.5 0 6 0 +small molecule DB03209 Oxonic Acid -1.1 -1.3 7.15e+00 g/l 157.0843 107.86 29.7 11.88 1 5 3 2.14 -1 1 1 true +small molecule DB03210 4-Aminohydrocinnamic Acid 1.18 -1.9 2.04e+00 g/l 165.1891 63.32 46.67 17.46 3 3 2 3.61 5.5 -1 1 1 true +small molecule DB03211 (3-Formyl-but-3-Enyl)-Phosphonic Acid -0.85 -1 1.54e+01 g/l 164.0963 74.6 36.29 13.91 4 4 2 1.8 -4.5 -1 0 1 true +small molecule DB03212 4-Deoxyglucarate -1.4 0.39 5.60e+02 g/l 192.1235 140.95 58.72 15.47 5 7 3 2.96 -3.3 -2 0 1 true +small molecule DB03213 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone 0.15 -4.4 1.63e-02 g/l 346.3461 171.85 116.96 36.64 4 7 4 11.04 2 4 1 true +small molecule DB03214 Vinylglycine -2.7 0.39 2.50e+02 g/l 101.1039 63.32 24.91 9.65 2 3 2 2.42 8.95 0 0 1 true +small molecule DB03215 (2s,5s)-5-Carboxymethylproline -2.6 -0.6 4.39e+01 g/l 173.1665 86.63 38.52 16.17 3 5 3 1.51 11.33 -1 1 1 true +small molecule DB03216 (1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine -0.63 -1.5 6.86e+00 g/l 233.2266 110.08 61.44 22.39 1 6 3 13.19 5.09 0 3 1 true +small molecule DB03217 DPI59 0.89 -2.1 1.83e+00 g/l 238.1764 77.76 59.74 21.8 2 4 3 1.22 -4.2 -1 2 1 true +small molecule DB03218 N-Acetyl-N'-Beta-D-Glucopyranosyl Urea -2.3 -0.49 8.62e+01 g/l 264.2325 148.35 55.27 24.4 2 7 6 11.33 -3 0 1 1 +small molecule DB03219 11-Deoxy-Beta-Rhodomycin 2.74 -3.4 2.92e-01 g/l 769.8312 210.98 194.22 81.78 8 15 5 8.82 8.17 1 7 0 +small molecule DB03220 FR233623 2.44 -4.2 2.02e-02 g/l 323.3889 81.14 93.42 35.27 6 3 2 13.88 3.53 0 3 1 true +small molecule DB03221 AL7099A 0.53 -3.2 2.63e-01 g/l 403.497 118.8 92.78 39.14 4 6 2 8.18 6.72 0 3 1 true +small molecule DB03222 2'-Deoxyadenosine 5'-Triphosphate -0.66 -2.1 3.83e+00 g/l 491.1816 258.9 94.3 37.5 8 13 6 0.9 5.01 -3 3 0 +small molecule DB03223 Diphthamide -1.6 -3.4 1.20e-01 g/l 297.3534 132.19 87.93 31.69 8 6 3 0.66 9.17 1 1 1 true +small molecule DB03224 2-Formyl-Protoporphryn Ix 3.09 -2.8 1.10e+00 g/l 620.476 109.48 169.68 68.43 7 8 3 3.16 10.33 -2 8 1 +small molecule DB03225 D-Tryptophan -1.1 -2.2 1.36e+00 g/l 203.2172 76.21 54.69 20.78 3 4 2 2.15 9.32 0 2 1 true +small molecule DB03226 Trifluoroethanol 0.61 -0.25 5.58e+01 g/l 100.0398 20.23 13.71 5.61 1 1 1 11.49 -4.3 0 0 1 true +small molecule DB03227 Nicotinamide Mononucleotide -1.5 -2.3 1.80e+00 g/l 335.2271 163.42 71.71 29.18 5 7 5 1.21 -2.2 -1 2 1 true +small molecule DB03228 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide 1.83 -4.6 9.31e-03 g/l 351.143 137.97 82.9 30.58 8 6 1 11.29 -2.5 0 1 1 true +small molecule DB03229 2-Oxo-4-Methylpentanoic Acid 0.82 -1.3 6.76e+00 g/l 130.1418 54.37 31.77 13 3 3 1 3.53 -9.7 -1 0 1 true +small molecule DB03230 Adenosine-5'-Propylphosphate -2.4 -2.1 2.98e+00 g/l 389.301 175.07 87.82 35.7 7 9 4 1.92 4.99 -1 3 1 true +small molecule DB03231 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide 3.49 -4.8 8.51e-03 g/l 499.544 152.07 152.64 51.16 7 8 4 10.59 -1 0 5 1 true +small molecule DB03232 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol 10.01 -6.5 2.26e-04 g/l 639.0474 20.23 218.9 85.73 23 1 1 9.33 -6 0 1 0 +small molecule DB03233 Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester -1.6 -1.8 5.61e+00 g/l 321.2237 151.42 67.94 28.17 4 7 4 1.26 9.12 -1 2 1 true +small molecule DB03234 (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone 5.79 -6.7 8.61e-05 g/l 420.342 20.31 117.1 44.21 7 2 0 8.53 1 3 1 +small molecule DB03235 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide -0.3 -2.1 3.81e+00 g/l 527.568 206.8 133.23 55.69 12 12 6 12.18 10.17 2 3 0 +small molecule DB03236 (2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid -3.6 -0.83 2.83e+01 g/l 189.2123 118.44 46.07 19.52 6 5 4 2.35 9.41 1 0 1 true +small molecule DB03237 2,3-Dihydroxy-5-Oxo-Hexanedioate -1.4 0.06 2.62e+02 g/l 190.1076 137.79 57.86 14.69 5 7 2 2.5 -3.3 -2 0 1 true +small molecule DB03238 3,5-Difluoroaniline 1.52 -1.2 8.24e+00 g/l 129.1074 26.02 31.19 10.5 0 1 1 2.05 0 1 1 true +small molecule DB03239 3',5'-Dinitro-N-Acetyl-L-Thyronine 2.85 -4.7 8.94e-03 g/l 405.3157 187.5 97.43 36.92 8 8 3 2.96 -1.5 -2 2 1 true +small molecule DB03240 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid -1.5 -0.97 2.54e+01 g/l 239.2279 112.73 57.54 22.74 3 5 3 1.92 8.47 0 2 1 true +small molecule DB03241 1-Amino-1-Carbonyl Pentane 0.9 -0.42 4.36e+01 g/l 115.1735 43.09 33.3 13.53 4 2 1 17.46 8.09 1 0 1 true +small molecule DB03242 P-Aminophenyl-Alpha-D-Galactopyranoside -1.2 -0.92 3.29e+01 g/l 271.2665 125.4 64.88 26.49 3 7 5 12.2 4.74 0 2 1 true +small molecule DB03243 4-Fluorobenzylamine -1.6 -2.9 1.84e-01 g/l 126.1515 27.64 46.04 12.74 1 0 1 9.44 1 1 1 true +small molecule DB03244 (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid -1.9 -1.6 5.75e+00 g/l 212.2489 94.03 65.52 22.32 5 5 2 3.49 8.24 0 1 1 true +small molecule DB03245 S-4-Nitrobutyryl-Coa 1.84 -2.4 3.64e+00 g/l 883.629 420.14 187.81 78.16 24 0 0 0.82 4.96 -5 3 0 +small molecule DB03246 Beta-L-Arabinose -2.6 0.85 1.07e+03 g/l 150.1299 90.15 29.96 13.53 1 5 4 11.31 -3 0 1 1 true +small molecule DB03247 Riboflavin Monophosphate -0.78 -2.8 6.68e-01 g/l 456.3438 201.58 107.14 42.47 7 11 6 1.57 0.68 -3 3 0 +small molecule DB03248 2-(Phosphonooxy)Butanoic Acid -1.4 -0.92 2.21e+01 g/l 184.0844 104.06 34.24 14.38 4 5 3 1.14 -3 0 1 true +small molecule DB03249 2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate -0.8 -1.9 4.89e+00 g/l 350.2616 134.63 75.87 31.56 5 7 3 1.3 -3.9 -2 2 1 true +small molecule DB03250 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole -0.08 -2.4 1.39e+00 g/l 311.353 103.04 74.69 30.93 2 6 4 12.46 1.64 0 3 1 true +small molecule DB03251 RWJ-51084 2.21 -3.9 4.87e-02 g/l 387.499 120.96 114.33 42.39 8 6 4 12.68 11.8 1 3 1 true +small molecule DB03252 D-Lysine -3.8 -0.14 1.05e+02 g/l 146.1876 89.34 37.81 16.01 5 4 3 2.74 10.29 1 0 1 true +small molecule DB03253 (2s)-Pyrrolidin-2-Ylmethylamine -0.69 0.63 4.27e+02 g/l 100.1622 38.05 29.85 11.94 1 2 2 10.97 2 1 1 true +small molecule DB03254 4-Phenyl-1h-Imidazole 1.62 -0.7 2.89e+01 g/l 143.1653 25.78 43.14 15.18 1 2 0 2.3 0 2 1 true +small molecule DB03255 Phenol 1.39 -0.31 4.66e+01 g/l 94.1112 20.23 28.04 9.81 0 1 1 10.02 -5.5 0 1 1 true 1.46 9.99 (at 25 °C) +small molecule DB03256 5-Formyl-5,6,7,8-Tetrahydrofolate -1.1 -3.2 3.00e-01 g/l 473.4393 215.55 126.46 46.03 9 12 7 3.28 2.94 -2 3 0 +small molecule DB03257 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid 0.82 -1.5 9.29e+00 g/l 301.3355 101.93 72.39 30.73 7 5 2 3.89 -0.27 -1 1 1 true +small molecule DB03258 2'-Deoxycytidine-5'-Triphosphate -0.52 -1.6 1.18e+01 g/l 467.1569 247.97 85.65 35.29 8 12 6 0.95 -0.05 -3 2 0 +small molecule DB03259 2',6'-Dichloro-Biphenyl-2,6-Diol 4.23 -3.5 7.84e-02 g/l 255.097 40.46 64.77 23.64 0 2 2 8.92 -6.3 0 2 1 true +small molecule DB03260 1,6-Diaminohexane 0.27 -0.7 2.34e+01 g/l 116.2046 52.04 36.58 15.18 5 2 2 10.51 2 0 1 true +small molecule DB03262 Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] 0.96 -3.5 1.46e-01 g/l 457.544 130.24 108.92 44.46 4 7 2 8.12 4.31 0 4 1 true +small molecule DB03263 Thiocellobiose -2.9 0.08 4.31e+02 g/l 358.362 180.3 74.69 33.68 4 10 8 11.29 -3 0 2 1 +small molecule DB03264 Dodecyl-Coa 1.35 -2.6 2.59e+00 g/l 949.837 363.63 218.24 92.45 30 17 9 0.83 4.95 -4 3 0 +small molecule DB03266 Pentanedial 0.93 -0.19 6.40e+01 g/l 100.1158 34.14 26.29 10.33 4 2 0 14.48 -6.6 0 0 1 true +small molecule DB03267 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine 2.69 -3.4 1.60e-01 g/l 395.4549 98.4 112 42.91 8 4 2 7.86 -0.69 0 3 1 true +small molecule DB03268 RU82197 2.8 -5.6 1.45e-03 g/l 555.6209 132.88 154.46 59.82 10 6 3 4.15 -1.4 -1 4 1 +small molecule DB03269 4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5,6-Enyl)Amino)Fructose -2.2 -0.28 1.68e+02 g/l 321.3236 162.87 72.78 31.06 3 9 8 11.31 6.73 0 2 1 +small molecule DB03270 2,6-Difluorobenzenesulfonamide 1.24 -2.1 1.62e+00 g/l 193.171 60.16 38.65 14.84 1 2 1 7.36 0 1 1 true +small molecule DB03271 7,8-Dihydro-L-Biopterin -1.6 -2.2 1.63e+00 g/l 239.2312 132.33 68.31 23.11 2 7 5 10.81 3.67 0 2 1 true +small molecule DB03272 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol 4.21 -4.6 1.04e-02 g/l 401.539 55.12 85.48 28.92 3 3 1 3.11 0.44 -1 2 1 true +small molecule DB03273 3'-Oxo-Adenosine -1.8 -1.3 1.36e+01 g/l 265.2254 136.38 62.43 24.27 2 8 3 11.71 4.99 0 3 1 true +small molecule DB03274 2'-5'dideoxyuridine -0.92 -0.36 9.36e+01 g/l 212.2026 78.87 49.51 20.2 1 4 2 9.71 -3.2 0 2 1 true +small molecule DB03275 2-Amino-3-Mercapto-Propionamide -0.77 -0.81 1.87e+01 g/l 120.173 69.11 30.05 11.75 2 2 3 9.98 8.08 1 0 1 true +small molecule DB03276 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid 2.54 -5.9 8.25e-04 g/l 688.7496 187.92 186.91 71.18 7 7 6 1.74 -0.21 -1 5 0 +small molecule DB03277 Amylotriose -2.7 0.04 5.54e+02 g/l 504.4371 268.68 100.75 47.46 7 16 11 11.22 -3.6 0 3 0 +small molecule DB03278 D-Treitol -2 0.98 1.16e+03 g/l 122.1198 80.92 26.48 11.62 3 4 4 13.04 -3 0 0 1 true +small molecule DB03279 Dodecyl-Alpha-D-Maltoside 1.43 -2.4 2.28e+00 g/l 510.6154 178.53 123.77 57.47 16 11 7 11.94 -3 0 2 0 +small molecule DB03280 P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate 0.44 -2.1 6.30e+00 g/l 891.3541 440.06 169.19 69.54 16 21 10 0.42 5 -5 5 0 +small molecule DB03281 2'-Deoxymaltose -3.2 0.22 5.45e+02 g/l 326.2971 169.3 66.83 30.67 4 10 7 11.98 -3 0 2 1 +small molecule DB03283 beta-L-fucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.28 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB03284 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid -1.1 0.23 2.74e+02 g/l 160.1247 86.99 35.12 14.02 1 5 3 3.45 -3.4 -1 1 1 true +small molecule DB03285 2',4,4'-Trihydroxychalcone 3.04 -3.7 5.51e-02 g/l 256.2534 77.76 72.82 26.66 3 4 3 7.75 -5.9 0 2 1 true +small molecule DB03286 C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide -1.4 -0.66 5.46e+01 g/l 250.2093 165.83 51.3 21.61 3 9 6 11.92 7.51 1 1 1 +small molecule DB03287 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid -2 -3 4.36e-01 g/l 391.3135 184.46 91.08 36.62 11 10 6 1.08 9.6 -1 1 0 +small molecule DB03288 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide 2.24 -3.1 2.87e-01 g/l 365.854 88.59 97.56 39.39 7 4 4 12.21 7.75 1 3 1 true +small molecule DB03289 Thiarsa Dihydroxy Cysteine +small molecule DB03290 L-Naphthyl-1-Acetamido Boronic Acid Alanine -1.4 -4 3.74e-02 g/l 361.177 142.11 89.69 37.07 8 7 5 1.89 8.34 -1 2 1 true +small molecule DB03291 4-Deoxy-4-Amino-Beta-D-Glucose -2.7 0.48 5.37e+02 g/l 179.1711 116.17 37.58 16.91 1 6 5 11.32 8.18 1 1 1 true +small molecule DB03292 D-2-Amino-3-Phosphono-Propionic Acid -2.5 -0.69 3.47e+01 g/l 169.0731 120.85 31.08 12.99 3 6 4 1.4 9.83 -1 0 1 true +small molecule DB03293 9-Methyl Uric Acid -1.1 -1.7 3.60e+00 g/l 182.1368 90.54 50.53 15.67 0 3 3 7.63 -6.2 0 2 1 true +small molecule DB03294 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide 0.66 -1.8 3.96e+00 g/l 244.291 80.47 69.22 22.8 1 4 1 10.07 -5.2 0 2 1 true +small molecule DB03295 Glutathionylspermidine -2.3 -3.9 5.66e-02 g/l 434.554 188.67 110.88 47.51 17 8 8 1.94 10.75 2 0 0 +small molecule DB03296 Lactose Sialic Acid -2.7 -0.73 1.17e+02 g/l 633.5511 335.08 128.61 58.51 11 19 13 2.84 -3.6 -1 3 0 +small molecule DB03297 Benzylsulfinic Acid 0.64 -1.3 8.47e+00 g/l 156.202 37.3 40.24 15.39 2 2 1 0.088 -1 1 1 true +small molecule DB03298 Phenylphosphate 0.67 -1.4 7.64e+00 g/l 174.0911 66.76 38.91 14.19 2 3 2 1.79 -2 1 1 true +small molecule DB03299 N-Succinyl Phenylglycine 0.41 -2.3 1.19e+00 g/l 251.2353 103.7 60.7 23.99 6 5 3 3.46 -2 -2 1 1 true +small molecule DB03300 Pterin Cytosine Dinucleotide 0.41 -2.8 1.18e+00 g/l 696.501 317.71 152.42 59.96 9 17 9 1.86 -0.56 -3 5 0 +small molecule DB03301 2-Allyl-6-Methyl-Phenol 2.72 -2 1.35e+00 g/l 148.2017 20.23 47.37 16.89 2 1 1 9.7 -6 0 1 1 true +small molecule DB03302 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One 4.15 -4.7 5.02e-03 g/l 271.912 26.3 55.86 21.65 0 1 0 14.27 -7 0 2 1 true +small molecule DB03303 D-2-Keto-3-Deoxygluconate -2.5 0.15 2.55e+02 g/l 180.1559 118.22 37.17 16.49 5 6 5 3.57 -3 -1 0 1 true +small molecule DB03304 7-Deaza-7-Aminomethyl-Guanine -1.4 -1.8 2.93e+00 g/l 178.1713 110.68 47.27 17.04 1 5 3 8.03 9.08 1 2 1 true +small molecule DB03305 N5-Iminoethyl-L-Ornithine -3.5 -2 1.86e+00 g/l 173.2129 99.2 55.12 18.56 5 5 4 2.53 12.82 1 0 1 true +small molecule DB03306 RU78300 -0.02 -1.8 3.87e+00 g/l 232.1272 93.06 51.96 19.1 4 5 2 1.59 -4.9 -2 1 1 true +small molecule DB03307 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide -0.31 -2.8 4.39e-01 g/l 265.292 123.99 68.69 25.77 3 6 3 10.75 6.38 0 2 1 true +small molecule DB03308 L-Leucyl-Hydroxylamine -0.42 -0.4 5.86e+01 g/l 146.1876 75.35 37.76 15.61 3 3 3 8.9 7.89 1 0 1 true +small molecule DB03309 N-Cyclohexyltaurine -1.1 -1.7 3.97e+00 g/l 207.29 66.4 50.39 21.87 4 4 2 -1.1 9.88 0 1 1 true +small molecule DB03310 Oxidized Glutathione Disulfide -3.6 -3.2 4.06e-01 g/l 612.631 317.64 136.65 57.54 21 14 10 1.44 9.61 -2 0 0 +small molecule DB03311 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide 5.08 -5 6.55e-03 g/l 741.448 155.67 160.72 63.83 7 7 3 5.1 0.59 -2 5 0 +small molecule DB03312 5-Bromovinyldeoxyuridine -0.47 -1.7 7.34e+00 g/l 333.135 99.1 67.68 27.85 3 5 3 9.34 -3 0 2 1 true +small molecule DB03313 Cephalosporin C -1.5 -3.3 2.09e-01 g/l 416.426 177.95 106.72 40.33 10 7 4 1.84 9.22 -1 2 1 true +small molecule DB03314 Fluorotryptophane -1 -2.3 1.21e+00 g/l 222.2156 79.11 56.42 21.31 3 3 3 2.12 9.4 0 2 1 true +small molecule DB03315 Guanosine-3'-Monophosphate -2 -2 3.51e+00 g/l 363.2206 201.75 75.49 30.55 4 10 6 0.78 1.67 -2 3 0 +small molecule DB03316 1,4-Diethylene Dioxide -0.23 0.51 2.83e+02 g/l 88.1051 18.46 22.09 8.97 0 2 0 -3.9 0 1 1 true +small molecule DB03317 Heme C 4.28 -2.8 9.40e-01 g/l 618.503 89.25 174.1 70.53 6 7 2 3.17 9.05 -1 8 1 +small molecule DB03318 6-Hydro-1-Methyladenosine-5'-Monophosphate -2.3 -2 3.97e+00 g/l 363.2637 175.89 79.48 32.5 4 10 5 1.45 7.13 -1 3 1 true +small molecule DB03319 (S)-ATPA -0.32 -2.9 4.19e-01 g/l 227.2371 116.86 90.08 22.29 4 4 1 1.98 8.89 -1 1 1 true +small molecule DB03320 3-Amino-Alanine -2.9 0.1 1.77e+02 g/l 105.1158 90.96 34.99 10.22 2 3 3 2.1 9.57 0 0 1 true +small molecule DB03321 4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid -3 -0.7 5.80e+01 g/l 290.2698 162.34 65.77 27.57 5 8 6 3.3 8.44 0 1 1 +small molecule DB03322 1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol 3.03 -3.5 7.94e-02 g/l 259.3434 41.49 76.83 30.03 6 3 2 14.09 9.67 1 2 1 true +small molecule DB03323 Maltose -3 0.23 5.86e+02 g/l 342.2965 189.53 68.34 31.19 4 11 8 11.25 -3 0 2 0 +small molecule DB03325 Tyrosyladenylate -0.71 -2.4 2.15e+00 g/l 509.493 238.03 118.74 48.24 7 13 6 2.74 6.42 -1 4 0 +small molecule DB03326 deoxycytidylyl-3',5'-guanosine -2.2 -2.3 2.91e+00 g/l 556.4232 258.67 123.24 50.02 8 13 6 2.04 1.4 -1 5 0 +small molecule DB03327 {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid -0.7 -1.9 3.98e+00 g/l 356.206 169.44 76.74 30.62 7 9 6 -0.6 8.79 -3 1 1 +small molecule DB03328 dioxothiomolybdenum(VI) ion -0.3 161.01 34.14 9.44 7.48 0 2 1 8.65 0 0 1 true +small molecule DB03329 2-Pyridinethiol 1.24 -1.5 3.37e+00 g/l 111.165 12.89 32.22 11.34 0 1 1 7.64 0.5 0 1 1 true +small molecule DB03330 S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione -2 -3.5 1.63e-01 g/l 570.356 202.52 128.66 48.09 13 10 7 1.77 9.31 -1 1 0 +small molecule DB03331 N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine 2.62 -4.5 1.82e-02 g/l 570.5958 152.88 154.45 59.93 9 10 4 13.3 4.85 0 6 1 +small molecule DB03332 5,6-Cyclic-Tetrahydropteridine -1.6 -1.7 4.26e+00 g/l 223.1888 109.05 61.18 20 0 5 3 11.08 4.19 0 3 1 true +small molecule DB03333 (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester 3.22 -4.8 5.12e-03 g/l 342.457 81.42 89.17 34.36 6 3 2 10.16 -2.2 0 2 1 true +small molecule DB03335 1-Bromopropane-2-Ol 0.76 -0.35 6.18e+01 g/l 138.991 20.23 25.01 10.23 1 1 1 14.73 -2.9 0 0 1 true +small molecule DB03336 BIA 3.7 -4 4.34e-02 g/l 439.3851 109.83 108.4 41.6 7 7 2 4.92 7.04 0 3 1 true +small molecule DB03337 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea 3.16 -4.2 2.10e-02 g/l 346.3825 100.23 113.97 36.12 5 3 4 11.81 11.19 1 3 1 true +small molecule DB03338 Heptyl-Beta-D-Glucopyranoside 0.72 -0.94 3.21e+01 g/l 278.3419 99.38 68.35 31 8 6 4 12.21 -3 0 1 1 true +small molecule DB03339 3-Iodo-Benzyl Alcohol 1.95 -2.9 3.29e-01 g/l 234.0344 20.23 46.24 17.33 1 1 1 14.93 -2.8 0 1 1 true +small molecule DB03340 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid -2.4 -0.92 2.90e+01 g/l 239.1629 137.92 49.69 20.52 6 7 4 -0.07 10.01 -2 0 1 true +small molecule DB03341 Coa-S-Acetyl 5-Bromotryptamine 0.49 -2.7 2.04e+00 g/l 1046.67 391.45 228.42 93 24 17 11 0.82 4.95 -4 5 0 +small molecule DB03342 4-(Acetylamino)-3-Guanidinobenzoic Acid -2.3 -2.3 1.28e+00 g/l 238.2432 130.47 64.51 23.86 4 6 5 4.78 5.91 -1 1 1 true +small molecule DB03343 Malate Like Intermediate -1 0.61 6.91e+02 g/l 132.0716 103.65 57.9 10.01 2 5 2 3.1 -4 -2 0 1 true +small molecule DB03344 Inositol-(1,3,4,5,6)-Pentakisphosphate -0.14 -1.6 1.34e+01 g/l 580.0554 354.03 90.14 38.08 10 16 11 0.19 -10 1 0 +small molecule DB03345 Beta-Mercaptoethanol 0.11 -0.43 2.92e+01 g/l 78.133 20.23 20.74 8.19 1 1 2 9.97 -2.5 0 0 1 true 9.72 (at 25 °C) +small molecule DB03346 3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol 6.22 -5 3.59e-03 g/l 323.987 40.46 74.38 28.98 1 2 2 6.11 -7.5 -2 2 1 +small molecule DB03347 Triethyl Phosphate 0.71 -1.1 1.59e+01 g/l 182.1547 44.76 42.34 17.86 6 1 0 -9.1 0 0 1 true +small molecule DB03348 Huperzine B 1.31 -3.1 1.88e-01 g/l 256.3428 41.13 78.06 28.43 0 2 2 11.22 9.77 1 4 1 true +small molecule DB03349 8-Bromo-Adenosine-5'-Monophosphate -2.5 -2.1 3.26e+00 g/l 426.117 186.07 81.69 32.87 4 10 5 1.22 4 -2 3 1 true +small molecule DB03350 Cobalt Hexammine Ion -2.4 155.0687 156.12 31.7 12.11 0 6 6 4.85 3 0 1 +small molecule DB03351 Sri-9439 2.09 -4.1 2.67e-02 g/l 331.3745 115.63 101.65 35.57 3 7 3 16.06 5.14 0 4 1 true +small molecule DB03352 S-Arsonocysteine -3 -0.78 4.04e+01 g/l 245.086 120.85 34.01 17.38 4 6 4 1.1 9.22 -1 0 1 true +small molecule DB03353 2-Iminobiotin -0.43 -2.3 1.17e+00 g/l 243.326 85.21 72.52 25.5 5 5 4 4.43 11.41 0 2 1 true +small molecule DB03354 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole -1.6 -0.7 4.87e+01 g/l 246.2173 129.07 53.94 23.34 2 7 4 12.4 -1.7 0 2 1 true +small molecule DB03355 5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine -1.5 -1.9 5.12e+00 g/l 447.424 238.03 98.1 41.05 6 13 6 2.71 6.32 -1 3 0 +small molecule DB03357 (S)-Mandelic Acid 0.66 -0.96 1.68e+01 g/l 152.1473 57.53 38.7 14.66 2 3 2 3.75 -4.1 -1 1 1 true 0.62 3.41 (at 25 °C) +small molecule DB03358 7n-Methyl-8-Hydroguanosine-5'-Triphosphate -0.74 -1.7 1.15e+01 g/l 539.2229 283.47 112.01 41.97 8 15 8 0.89 4.28 -3 3 0 +small molecule DB03359 M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene -0.62 -4.5 8.72e-03 g/l 250.2375 40.46 69.08 22.47 3 2 2 7.53 -5.9 1 1 1 true +small molecule DB03360 N-Acetylproline -0.51 0.52 5.17e+02 g/l 157.1671 57.61 37.63 15.45 1 3 1 3.89 -1.1 -1 1 1 true +small molecule DB03361 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate 0.36 -2.2 2.87e+00 g/l 468.359 174.57 110.35 41.75 7 10 5 2.06 4.89 -2 3 1 true +small molecule DB03362 N-Dimethyl-Lysine -1.6 -0.01 1.70e+02 g/l 174.2407 66.56 47.88 19.87 6 4 2 2.84 9.98 1 0 1 true +small molecule DB03363 3-Acetylpyridine Adenine Dinucleotide -0.92 -2.5 2.11e+00 g/l 662.437 295.07 142.2 57.07 11 15 6 1.86 5 -1 5 0 +small molecule DB03364 N-Carbamyl-D-Methionine -0.88 -1.2 1.28e+01 g/l 192.236 92.42 45.71 18.78 5 3 3 3.94 -2.3 -1 0 1 true +small molecule DB03365 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline 3.1 -3.4 1.33e-01 g/l 297.3086 76.5 82.51 31.05 4 6 2 9.67 4.62 0 3 1 true +small molecule DB03367 PF-00356231 4.44 -5.9 4.88e-04 g/l 428.503 79.29 120.11 46.01 7 4 2 4.46 5.19 -1 4 1 true +small molecule DB03368 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione 2.75 -4.3 1.39e-02 g/l 310.3041 84.5 81.39 30.41 3 3 2 8.14 -8.7 0 3 1 true +small molecule DB03369 9-Aminophenanthrene 3.65 -4.5 5.81e-03 g/l 193.2438 26.02 63.66 21.86 0 1 1 3.8 0 3 1 true +small molecule DB03370 FR239087 2.63 -4 3.77e-02 g/l 342.22 81.14 86.58 33.73 6 3 2 13.88 3.53 0 2 1 true +small molecule DB03371 Modified Ribosylated Glutamyl Ester -2.5 -0.2 1.91e+02 g/l 299.2502 162.7 59.23 27.14 7 9 6 1.79 9.28 0 1 1 +small molecule DB03372 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One 2.56 -4.3 1.40e-02 g/l 260.355 36.1 75.58 29.01 2 1 2 10.12 -1.2 0 3 1 true +small molecule DB03373 ZK-806711 4.83 -5.3 2.22e-03 g/l 454.5667 102.96 156.1 50.51 5 6 3 12.45 3 5 1 true +small molecule DB03374 3,5-Diiodotyrosine -0.7 -2.9 5.19e-01 g/l 432.9816 83.55 73.82 29.1 3 4 3 0.48 9.45 0 1 1 true +small molecule DB03376 '5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine -1.4 -2 4.58e+00 g/l 417.398 217.8 92.14 38.21 5 12 5 2.75 6.76 -1 3 0 +small molecule DB03378 4-Amino-1-[(1s,3r,4r,7s)-7-Hydroxy-1-(Hydroxymethyl)-2,5-Dioxabicyclo[2.2.1]Hept-3-Yl]-5-Methylpyrimidin-2(1h)-One +small molecule DB03379 2-Carboxyethylphosphonic Acid -2.5 -0.75 2.74e+01 g/l 154.0584 94.83 28.09 11.81 3 5 3 1.8 -2 0 1 true +small molecule DB03380 L-Tyrosinamide -0.65 -1.8 2.98e+00 g/l 180.2038 89.34 48.92 18.56 3 3 3 9.52 8.03 1 1 1 true +small molecule DB03381 Hexadecanal 7.18 -6.6 5.88e-05 g/l 240.4247 17.07 76.16 33.39 14 1 0 15.56 -6.9 0 0 0 +small molecule DB03382 S-Oxy Cysteine -3 0.54 4.70e+02 g/l 136.15 80.39 28.88 11.78 3 4 2 1.42 8.38 0 0 1 true +small molecule DB03383 5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide 2.97 -4.3 2.23e-02 g/l 443.898 85.43 116.56 44.62 5 3 3 12.24 -2 0 4 1 true +small molecule DB03384 Fica 2.22 -4 2.62e-02 g/l 238.281 44.89 63.69 24.36 3 1 3 10.07 -1.5 0 2 1 true +small molecule DB03385 4-Methylimidazole 0.1 0.85 5.78e+02 g/l 81.0959 25.78 22.97 8.31 0 2 0 2.85 0 1 1 true +small molecule DB03386 4-Fluorotryptophane -0.9 -2.1 1.59e+00 g/l 222.2156 79.11 56.42 21.05 3 3 3 2.18 9.36 0 2 1 true +small molecule DB03387 N-Hydroxy-N-Isopropyloxamic Acid 0.02 -0.8 2.35e+01 g/l 147.1293 77.84 32.09 13.22 2 4 2 2.79 -6 -1 0 1 true +small molecule DB03388 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid 5.37 -6.2 2.76e-04 g/l 434.336 57.61 112.55 42.65 5 3 1 3.56 -3.2 -1 3 1 +small molecule DB03389 alpha-D-Xylopyranose -2.6 0.91 1.22e+03 g/l 150.1299 90.15 29.96 13.18 0 5 4 11.31 -3.5 0 1 1 true +small molecule DB03390 N-Propyl-Tartramic Acid -1.2 -0.28 1.00e+02 g/l 191.1818 106.86 42.2 18.24 5 5 4 3.69 -4.1 -1 0 1 true +small molecule DB03391 Chromophore (Met-Tyr-Gly) 1.21 -3.3 1.57e-01 g/l 333.405 95.99 92.09 35.67 7 5 2 9.25 7.85 1 2 1 true +small molecule DB03392 (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester -2.3 -0.95 3.26e+01 g/l 287.2042 137.71 57.71 25.13 5 6 5 12.33 -3 0 1 1 true +small molecule DB03393 (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl- 4.52 -5 1.14e-02 g/l 1090.3902 273.39 310.58 120.51 15 13 9 9.45 0.82 0 5 0 +small molecule DB03395 Enalkiren 2.47 -4.7 1.22e-02 g/l 656.8557 191.69 180.16 72.65 18 8 7 12.03 9.58 1 3 0 +small molecule DB03396 (E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide -0.69 -1.6 1.09e+01 g/l 388.4559 148.35 97.96 39.63 8 7 6 12.15 -2.9 0 1 1 +small molecule DB03397 Uridine-Diphosphate-N-Acetylglucosamine -1.4 -1.7 1.14e+01 g/l 607.3537 300.41 117.56 49.62 10 14 9 1.74 -3.5 -2 3 0 +small molecule DB03399 Ethyl Isocyanide 1.58 -1.9 1.08e+00 g/l 56.0864 4.36 17.46 6.57 0 0 0 16.27 1 0 1 true +small molecule DB03400 3-(P-Tolyl)Propionic Acid 2.2 -2.5 4.93e-01 g/l 164.2011 37.3 47.01 18.19 3 2 1 4.85 -1 1 1 true +small molecule DB03401 D-Myo-Inositol-1,4,5-Triphosphate -0.86 -1.4 1.48e+01 g/l 420.0956 260.97 68.39 29.6 6 12 9 0.54 -3.7 -6 1 0 +small molecule DB03402 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate 9.73 -7.2 5.11e-05 g/l 733.1369 85.22 215.45 94.11 36 5 2 1.25 -3.9 -2 0 0 +small molecule DB03403 Cytidine-5'-Monophosphate -2 -1.3 1.63e+01 g/l 323.1965 175.14 65.42 27.03 4 9 5 1.23 -0.62 -2 2 1 true +small molecule DB03404 6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin -0.45 -5.4 2.57e-03 g/l 536.36 92.22 143.17 58.74 2 4 2 2.42 0 8 1 +small molecule DB03405 1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N 2.89 -5.1 4.50e-03 g/l 594.6985 143.14 158.89 64.11 15 5 3 12.3 -3.4 0 3 0 +small molecule DB03406 O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose -0.79 -0.71 4.06e+01 g/l 210.248 79.15 46.88 20.36 2 5 4 9.5 -3 0 1 1 true +small molecule DB03407 4-Nitrocatechol 1.26 -1.3 7.76e+00 g/l 155.1082 86.28 37.34 13.07 1 4 2 7.17 -6.4 0 1 1 true 1.66 +small molecule DB03408 Gamma-Glutamylcysteine -2.5 -2 2.62e+00 g/l 250.272 129.72 56.31 23.69 7 6 5 1.91 9.24 -1 0 1 true +small molecule DB03409 Octahydroindole-2-Carboxylic Acid -1.1 -1.2 1.09e+01 g/l 169.2209 49.33 44.28 18.52 1 3 2 2.09 11.64 0 2 1 true +small molecule DB03410 4-hydroxycoumarin 0.75 -1.7 3.55e+00 g/l 162.1421 46.53 52.57 15.32 0 3 1 7.79 -5.5 0 2 1 true +small molecule DB03411 2-Hydroxymethyl-Pyrrolidine-3,4-Diol -1.8 0.69 6.59e+02 g/l 133.1457 72.72 30.61 13.1 1 4 4 13.32 9.36 1 1 1 true +small molecule DB03412 6-Hydroxy-L-Norleucine -2.9 -0.16 1.01e+02 g/l 147.1723 83.55 36.15 15.55 5 4 3 2.46 9.53 0 0 1 true +small molecule DB03413 Deoxyuridine-5'-Diphosphate -0.99 -1.7 8.03e+00 g/l 388.1618 192.16 72.8 30.23 6 9 5 1.77 -3.2 -2 2 1 true +small molecule DB03414 5-Thio-a/B-D-Mannopyranosylamine -2.5 0.08 2.35e+02 g/l 195.237 106.94 43.93 18.79 1 5 5 12.77 7.1 1 1 1 true +small molecule DB03415 3-Thiaoctanoyl-Coenzyme A 0.2 -2.4 3.45e+00 g/l 911.769 363.63 203.21 84.21 26 17 9 0.83 4.95 -4 3 0 +small molecule DB03416 Thiamin Phosphate -1.7 -3.6 8.90e-02 g/l 344.327 125.27 83.15 32.05 6 6 2 1.66 5.51 -1 2 1 true +small molecule DB03417 1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid -0.83 -3.2 2.78e-01 g/l 427.4985 180.95 119.3 45.39 9 8 6 3.43 12.04 0 1 1 +small molecule DB03418 Diacetyldeuteroheme 0.32 -5.5 2.48e-03 g/l 648.486 129.52 172.38 71.38 8 6 3 3.24 -5.9 0 8 1 +small molecule DB03419 Uracil -1.2 -0.63 2.65e+01 g/l 112.0868 58.2 25.97 9.37 0 2 2 9.77 -5.5 0 1 1 true -1.07 9.45 +small molecule DB03420 2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid -2.6 -2.1 2.78e+00 g/l 334.3257 198.22 85.02 31.98 6 10 8 3.65 12.13 0 1 1 +small molecule DB03421 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione 1.99 -3.9 3.37e-02 g/l 266.2946 49.41 76.88 28.22 3 2 1 13.78 -4.5 0 3 1 true +small molecule DB03422 1,3-Thiazole-4-Carboxylic Acid 0.56 -1.6 3.39e+00 g/l 129.137 50.19 28.15 11.08 1 3 1 3.18 0.059 -1 1 1 true +small molecule DB03423 S-Adenosyl-L-Homoselenocysteine -2.5 -1.7 8.42e+00 g/l 431.31 182.63 98.04 37.01 7 10 5 1.31 9.5 0 3 1 +small molecule DB03424 Bestatin -1.2 -2.4 1.29e+00 g/l 308.3728 112.65 82.05 33.34 8 5 4 3.73 8.35 0 1 1 true +small molecule DB03425 2s,4r-4-Methylglutamate -1.9 -0.93 2.29e+01 g/l 162.1638 93.98 48.3 15.38 4 4 3 2.01 9.53 -1 0 1 true +small molecule DB03426 Digalactosyl Diacyl Glycerol (Dgdg) 7.09 -5.7 2.08e-03 g/l 949.2989 231.13 250.93 115.54 44 13 7 11.91 -3 0 2 0 +small molecule DB03427 Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine -1.9 -2.6 9.05e-01 g/l 347.387 158.82 82.62 33.25 11 7 6 1.94 9.15 -1 0 0 +small molecule DB03428 SU9516 1.64 -2.9 3.23e-01 g/l 241.2453 67.01 69.03 24.93 2 3 2 11.59 6.64 0 3 1 true +small molecule DB03429 Cardiolipin 8.97 -7.3 6.62e-05 g/l 1466.0585 236.95 406.91 184.51 86 9 3 1.59 -3.4 -2 0 0 +small molecule DB03430 (2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile 0.73 -1.2 8.37e+00 g/l 149.1467 64.25 39.66 14.53 1 3 2 9.46 -4.2 0 1 1 true +small molecule DB03432 Beta-Amino Isobutyrate -0.83 0.67 5.67e+02 g/l 102.1118 66.15 36.11 10.04 2 3 1 4.17 10.32 0 0 1 true +small molecule DB03433 {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid -0.58 -2.2 2.62e+00 g/l 386.232 178.67 82.99 33.56 9 9 6 1.3 9.81 -3 1 1 +small molecule DB03434 3[N-Morpholino]Propane Sulfonic Acid -1.6 -0.75 3.72e+01 g/l 209.263 66.84 48.61 20.78 4 5 1 -0.96 6.88 -1 1 1 true +small molecule DB03435 Uridine-5'-Diphosphate -0.94 -1.7 8.89e+00 g/l 404.1612 212.39 74.31 30.95 6 10 6 1.77 -3.7 -2 2 0 +small molecule DB03436 Gallichrome -1.6 -1.4 3.08e+01 g/l 784.424 334.66 199.47 71.48 1 0 0 0 6 0 +small molecule DB03437 2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid -0.07 -3.5 1.38e-01 g/l 401.461 156 94.88 38.63 7 9 4 1.02 7.74 0 2 1 true +small molecule DB03438 Lysophosphatidylglycerol 3.57 -5.2 3.29e-03 g/l 483.5531 145.58 120.6 54.87 24 6 3 1.89 -3 -1 0 1 true +small molecule DB03439 4,6-Dideoxy-4-Amino-Alpha-D-Glucose -2.1 0.65 7.22e+02 g/l 163.1717 95.94 36.04 15.76 0 5 4 11.32 8.56 1 1 1 true +small molecule DB03440 N-Hexadecanoylglycine 6.18 -5.7 7.08e-04 g/l 313.4754 66.4 89.89 39.94 16 3 2 4.05 -0.95 -1 0 0 +small molecule DB03441 2-Benzyl-3-Iodopropanoic Acid 3.18 -3.7 5.76e-02 g/l 290.0976 37.3 59.6 22.41 4 2 1 3.76 -1 1 1 true +small molecule DB03442 2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid -0.35 -3.5 1.56e-01 g/l 496.471 208.81 118.11 47.15 6 12 4 -2.8 1.49 -4 3 0 +small molecule DB03443 Bis(5-Amidino-Benzimidazolyl)Methanone Zinc -0.36 -2.7 8.33e-01 g/l 413.771 164.75 95.64 39.68 4 8 4 7.89 2 4 1 true +small molecule DB03444 (3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime 2.99 -4 3.41e-02 g/l 356.174 73.72 90.44 32.77 0 4 3 7.84 0.96 0 4 1 true +small molecule DB03445 Tazobactam Trans-Enamine Intermediate -1 -2.1 2.14e+00 g/l 301.299 131.25 78.63 26.89 8 8 2 3.3 1.65 -1 1 1 true +small molecule DB03446 3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside 0.4 -2.2 2.49e+00 g/l 389.3991 128.48 98.77 38.93 6 7 5 12.2 -1.2 0 3 1 true +small molecule DB03447 Uridylyl-2'-5'-Phospho-Adenosine -1.5 -2.2 3.49e+00 g/l 573.4073 274.17 122.86 50.01 8 14 7 1.82 4.99 -1 5 0 +small molecule DB03448 2'-Deoxyuridine 3'-Monophosphate -1.6 -1.6 8.41e+00 g/l 308.1819 145.63 61.93 25.63 4 7 4 1.09 -3 -2 2 1 true +small molecule DB03449 N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine 4.48 -5.3 1.67e-03 g/l 369.911 47.91 118.37 40.33 7 3 3 9.74 1 3 1 +small molecule DB03450 Cephalothin Group 0.77 -4.2 2.79e-02 g/l 398.454 121.8 96.06 38.44 9 6 3 3.76 -2.5 -1 2 1 true +small molecule DB03451 1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3 5.69 -4.9 6.32e-03 g/l 460.689 69.92 137.52 56.07 9 4 3 14.25 -2.8 0 3 1 true +small molecule DB03452 3-Trimethylsilylsuccinic Acid 0.93 -1.5 5.95e+00 g/l 190.2692 74.6 38.96 18.03 4 4 2 4.09 -2 0 1 true +small molecule DB03453 (R)—N[2-[1-(aminoiminomethyl)-3-piperidinyl]-1-oxoethyl]-4-(phenylethynyl)-l-phenylalanine methylester 2.74 -4.7 8.58e-03 g/l 446.5414 108.51 133.33 49.75 9 5 3 12.4 11.87 1 3 1 true +small molecule DB03454 3-methyl-benzene-1,2-diol 1.03 -0.53 3.67e+01 g/l 124.1372 40.46 35.06 12.73 0 2 2 9.59 -6.3 0 1 1 true +small molecule DB03455 (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid 1.27 -3.4 1.06e-01 g/l 266.316 74.35 80.66 27.27 6 4 4 4.38 2.65 -1 2 1 true +small molecule DB03456 N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide 1.58 -3.4 1.37e-01 g/l 358.4347 94.46 98.11 38.54 8 4 2 12.87 -3.1 0 2 1 true +small molecule DB03458 N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid -2.7 -1.8 6.81e+00 g/l 381.387 185.87 93.57 37.71 7 11 5 1.91 9.54 1 3 1 +small molecule DB03459 N-(phosphonacetyl)-L-aspartic acid -2.1 -1.6 6.73e+00 g/l 255.1193 161.23 46.97 19.74 6 8 5 1.65 -3 0 1 true +small molecule DB03460 Violaxanthin 8.33 -6 5.68e-04 g/l 600.8702 65.52 192.33 74.29 10 4 2 14.84 -2.7 0 4 0 +small molecule DB03461 2'-Monophosphoadenosine 5'-Diphosphoribose -0.81 -2.2 4.84e+00 g/l 743.405 367.62 151.75 62.06 13 17 8 0.66 4.92 -3 5 0 +small molecule DB03462 Thymine -0.99 -1.1 1.08e+01 g/l 126.1133 58.2 30.33 11.42 0 2 2 10.02 -5 0 1 1 true -0.62 +small molecule DB03463 Para-Xylene 3.15 -2.7 2.01e-01 g/l 106.165 0 36.14 13.12 0 0 0 0 1 1 true +small molecule DB03464 Formycin-5'-Monophosphate -2.6 -1.4 1.32e+01 g/l 346.2133 194.03 74.39 29.42 4 11 5 1.4 0.75 -2 3 1 +small molecule DB03465 2-Phospho-D-Glyceric Acid -2.2 -0.96 2.03e+01 g/l 186.0572 124.29 31.26 13.36 4 6 4 0.81 -3.1 -3 0 1 true +small molecule DB03466 BMS184394 6.25 -6.4 1.49e-04 g/l 388.4987 57.53 116.39 44.42 3 3 2 3.99 -3.4 -1 4 1 +small molecule DB03467 Naringenin 2.47 -3.1 2.14e-01 g/l 272.2528 86.99 71.29 27.31 1 5 3 7.91 -3.9 0 3 1 true 2.52 +small molecule DB03468 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide 0.15 -2 2.08e+00 g/l 212.269 72.19 54.77 21.46 1 3 2 10.37 8.62 1 2 1 true +small molecule DB03469 Heme D 1.21 -5.8 1.32e-03 g/l 712.484 200.96 173.6 72.65 10 10 4 2.53 -8.8 -2 8 0 +small molecule DB03470 Trypanothione -2.7 -4.8 1.21e-02 g/l 723.862 313.27 176.8 74.97 27 13 13 1.64 10.57 1 0 0 +small molecule DB03471 6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid 5.17 -6.3 2.01e-04 g/l 395.5344 66.4 116.27 46.57 14 3 2 4.6 0.53 -1 2 0 +small molecule DB03472 Cyclohexyl-Hexyl-Beta-D-Maltoside 0.66 -2.2 2.89e+00 g/l 508.5996 178.53 121.91 55.45 12 11 7 11.94 -3 0 3 0 +small molecule DB03473 N5-Methylglutamine -2.9 -0.45 5.65e+01 g/l 160.1711 92.42 38.01 15.86 4 4 3 2.26 9.31 0 0 1 true +small molecule DB03474 Reactive Red 1 Dye -1.3 -3.7 1.31e-01 g/l 612.573 310.8 144.86 56.15 7 18 7 -3.3 7.32 -2 4 0 +small molecule DB03475 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One 1.64 -2.4 1.47e+00 g/l 350.4094 110.1 94.74 36.89 8 6 4 4.94 3.75 -1 2 1 true +small molecule DB03476 Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine 4.06 -5.9 3.95e-04 g/l 286.3703 49.87 101.21 33.82 3 2 2 11.32 1 4 1 true +small molecule DB03477 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole 4.66 -5.2 2.51e-03 g/l 446.242 77.98 94.82 36.43 4 3 1 10.7 -0.45 0 3 1 true +small molecule DB03478 2'-O-Acetyl Adenosine-5-Diphosphoribose -1.7 -2.2 3.54e+00 g/l 601.3524 297.59 120.27 50.51 11 15 7 1.86 5 -2 4 0 +small molecule DB03479 8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione -2.1 0.11 3.34e+02 g/l 262.2167 139.56 53.86 23.45 1 7 5 9.73 -3 0 2 1 true +small molecule DB03480 Brequinar Analog 4.89 -5.9 4.64e-04 g/l 357.377 50.19 102.39 38.35 3 3 1 3.38 0.77 -1 4 1 +small molecule DB03481 5,10-Dimethylene Tetrahydromethanopterin -1.1 -2.7 1.48e+00 g/l 788.6934 335.96 190.08 76.79 17 19 11 1.75 4.62 -3 5 0 +small molecule DB03482 8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide -0.71 -2.3 4.34e+00 g/l 814.591 359.66 186.82 73.76 14 20 9 1.85 5.04 -3 6 0 +small molecule DB03483 4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid 1.18 -4.5 2.67e-02 g/l 804.5731 282.75 180.5 68.94 18 12 9 0.19 -3 3 0 +small molecule DB03484 L-Alpha-Glycerophosphorylethanolamine -2.3 -0.77 3.65e+01 g/l 215.1415 122.24 43.82 18.88 7 5 4 1.87 10 0 0 1 true +small molecule DB03485 Alpha-D-Fucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.18 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB03486 Phosphomethylphosphonic Acid Guanosyl Ester -1.8 -2 4.86e+00 g/l 441.2277 239.05 88.72 36.2 6 12 7 0.88 1.5 -2 3 0 +small molecule DB03487 3-Aminosuccinimide -1.8 0.47 3.40e+02 g/l 114.1026 72.19 25.28 10.09 0 3 2 9.7 6.53 0 1 1 true +small molecule DB03488 Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose -0.94 -1.4 2.17e+01 g/l 568.2928 271.31 104.76 45.75 9 13 8 1.73 -3 -2 3 0 +small molecule DB03489 2-Keto-3-Deoxygluconate -1.9 -0.12 1.34e+02 g/l 178.14 115.06 36.32 15.56 5 6 4 2.91 -3 -1 0 1 true +small molecule DB03490 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole 2.95 -3.4 9.49e-02 g/l 233.2679 41.57 71.05 25.68 1 2 1 8.81 4.91 0 4 1 true +small molecule DB03491 2'-Deoxyguanosine-5'-Diphosphate -1.4 -2.1 3.60e+00 g/l 427.2011 228.05 84.86 34.01 6 11 6 1.97 1.36 -2 3 0 +small molecule DB03492 Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) 2.64 569.67 37.54 120.37 42.28 1 1 0 4.27 2 7 1 +small molecule DB03493 7-Methylguanosine -2.8 -1.8 5.62e+00 g/l 298.2752 146.21 69.81 28.49 2 7 5 8.76 3.3 1 3 1 true +small molecule DB03494 CRA_10950 1.7 -4.8 6.57e-03 g/l 342.3675 112.58 125.5 36.52 5 4 3 9.29 8.59 1 3 1 true +small molecule DB03495 4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose -2.7 -0.67 1.38e+02 g/l 645.6048 321.17 137.6 62.41 9 19 14 11.23 7.03 1 4 0 +small molecule DB03496 Flavopiridol 2.81 -3.6 9.40e-02 g/l 401.84 90.23 107.74 40.85 2 6 3 6.71 7.36 0 4 1 true +small molecule DB03497 O-Sulfo-L-Serine +small molecule DB03498 Mercaptomethyl Phosphonate 0.25 -1.1 1.32e+01 g/l 126.071 63.19 22.47 9.12 1 3 1 1.64 -1 0 1 true +small molecule DB03499 Malate Ion -0.98 0.61 6.13e+02 g/l 133.0795 97.66 35.71 10.49 3 5 2 3.2 -3.9 -2 0 1 true +small molecule DB03500 Tricosanoic Acid 9.39 -7.1 2.57e-05 g/l 354.6101 37.3 109.29 49.4 21 2 1 4.95 -1 0 0 +small molecule DB03501 Uridine Diphosphate Galactose -1.4 -1.6 1.50e+01 g/l 566.3018 291.54 106.46 46.81 9 14 9 1.73 -3.6 -2 3 0 +small molecule DB03502 (4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate -3.2 -1.2 1.45e+01 g/l 222.262 126.64 51.45 21.6 7 6 4 2.06 8.94 1 0 1 true +small molecule DB03503 4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid -0.68 -2.8 5.03e-01 g/l 341.3629 157.84 95.31 34.09 6 8 5 3.8 11.93 0 1 1 true +small molecule DB03504 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine 3.75 -4.2 2.83e-02 g/l 405.879 97.31 108.73 42.5 8 7 1 18.59 5.06 0 3 1 true +small molecule DB03505 2,6-Diaminoquinazolin-4(3h)-One 0 -1.1 1.45e+01 g/l 176.1753 98.05 50.44 17.26 0 5 3 13.35 2.86 0 2 1 true +small molecule DB03506 9-Deazaadenine 0.03 -1.3 7.29e+00 g/l 133.1307 64.69 36.94 12.6 0 4 1 18.45 3.94 0 2 1 true +small molecule DB03507 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One 4.08 -4.3 2.14e-02 g/l 456.538 83.53 123.13 48.41 6 5 0 6.54 0 5 1 true +small molecule DB03508 1-Ethoxy-2-(2-Methoxyethoxy)Ethane 0.23 -0.77 2.53e+01 g/l 148.2001 27.69 39.85 17.62 7 3 0 -3.7 0 0 1 true +small molecule DB03509 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide 2.69 -4.4 1.19e-02 g/l 283.712 68.87 76.1 28.69 2 3 1 14.1 0.22 0 3 1 true +small molecule DB03510 6-O-Phosphoryl Inosine Monophosphate -1.6 -2.1 3.37e+00 g/l 428.1859 226.81 82.22 33.79 6 12 6 0.69 2.12 -4 3 0 +small molecule DB03511 Galacturonic Acid -2.3 0.18 2.95e+02 g/l 194.1394 127.45 35.79 16.27 1 7 5 3.21 -3.7 -1 1 1 true +small molecule DB03512 Uridine-2',3'-Vanadate -2 -1.4 1.37e+01 g/l 343.1411 154.86 56.71 26.89 2 7 4 9.7 -3 0 3 1 true +small molecule DB03513 (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid -1.8 -1.1 2.12e+01 g/l 256.14 76.21 58.94 19.9 3 4 2 1.39 9.28 0 2 1 true +small molecule DB03514 2-Methoxy-4-Vinyl-Phenol 1.84 -1.3 7.42e+00 g/l 150.1745 29.46 44.19 15.99 2 2 1 10.03 -4.9 0 1 1 true +small molecule DB03515 Equilenin 4.32 -4.7 5.20e-03 g/l 266.3343 37.3 79.04 30.11 0 2 1 9.78 -5.5 0 4 1 true +small molecule DB03516 Eniluracil -0.91 -2.7 2.54e-01 g/l 136.1082 58.2 33.39 12.05 0 2 2 9.5 -6.4 0 1 1 true +small molecule DB03517 [Methylthio]Acetate 0 -0.26 6.79e+01 g/l 105.136 40.13 35.96 9.75 2 2 0 4.36 -1 0 1 true +small molecule DB03518 (R)-Mevalonate -0.62 0.48 4.98e+02 g/l 147.1491 80.59 45.35 14.14 4 4 2 4.38 -2.4 -1 0 1 true +small molecule DB03519 2-Amino-Pentanoic Acid -2 0.26 2.12e+02 g/l 117.1463 63.32 29.62 12.51 3 3 2 2.71 9.53 0 0 1 true +small molecule DB03520 6-Chloro-2-Fluoropurine 1.38 -1.3 8.18e+00 g/l 171.54 51.56 39.05 12.88 0 4 0 -2.8 0 2 1 true +small molecule DB03522 Aspartic Acid-4-Carboxymethyl Ester -3.4 -0.96 2.09e+01 g/l 191.1388 126.92 37.39 16.43 6 6 3 1.51 8.6 -1 0 1 true +small molecule DB03523 6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid 5.05 -5.8 5.39e-04 g/l 375.3675 50.19 102.61 38.43 3 3 1 3.38 0.75 -1 4 1 +small molecule DB03524 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide 0.89 -3.6 1.39e-01 g/l 621.745 190.08 162.38 67.79 14 11 7 12.16 10.17 2 4 0 +small molecule DB03525 RU79073 1.11 -1.9 2.94e+00 g/l 229.1696 78.79 57.02 20.77 2 4 3 1.19 4.01 -2 2 1 true +small molecule DB03526 AL5927 0.55 -3.5 1.19e-01 g/l 362.445 115.56 81.77 34.36 5 5 2 8.17 -4.8 0 2 1 true +small molecule DB03528 9-Beta-D-Xylofuranosyl-Adenine -1.2 -1.3 1.40e+01 g/l 267.2413 139.54 63.2 24.99 2 8 4 12.45 4.99 0 3 1 true +small molecule DB03530 Acylated Ceftazidime 0.37 -4.1 3.79e-02 g/l 469.492 193.63 109.93 44.28 9 11 4 2.84 4.3 -2 2 1 +small molecule DB03531 Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone 0.26 -2.8 1.56e+00 g/l 855.6396 366.97 193.66 78.5 14 19 8 1.86 4.98 -2 6 0 +small molecule DB03532 Phosphomethylphosphonic Acid Guanylate Ester -1 -1.8 8.89e+00 g/l 521.2076 285.58 99.59 40.4 8 14 8 0.9 1.51 -3 3 0 +small molecule DB03533 Glycoluril -2.3 -1.4 6.20e+00 g/l 142.116 82.26 29.44 11.82 0 2 4 11.69 -3.6 0 2 1 true +small molecule DB03534 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide 3.02 -4 3.46e-02 g/l 378.4674 71.57 112.92 42.28 5 3 1 2.58 0 3 1 true +small molecule DB03535 Z-Pro-Prolinal 1.25 -2.3 1.53e+00 g/l 330.3783 66.92 87.93 34.45 5 3 0 15.37 -4 0 3 1 true +small molecule DB03536 Benzoyl-Arginine-Alanine-Methyl Ketone -0.76 -3 3.39e-01 g/l 379.454 148.57 100.65 41.23 12 6 5 12.85 6.71 0 1 1 true +small molecule DB03537 [4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid -2.4 -1.7 5.93e+00 g/l 309.3178 136.12 76.25 30.65 6 7 5 3.47 8.01 0 2 1 true +small molecule DB03539 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose -1.4 -1.2 1.18e+01 g/l 200.1919 94.64 44.95 18.91 1 5 3 13.12 2.66 0 2 1 true +small molecule DB03540 Norcamphor 1.4 -1.1 8.51e+00 g/l 110.1537 17.07 30.97 12.19 0 1 0 -7.4 0 2 1 true +small molecule DB03541 10-Propargyl-5,8-Dideazafolic Acid 1.22 -4.4 2.04e-02 g/l 477.4693 174.42 127.72 48.8 10 10 5 3.24 1.02 -2 3 1 true +small molecule DB03542 L-Myo-Inositol-1-Phosphate -1.6 -0.53 8.59e+01 g/l 258.1199 173.57 44.4 19.99 2 8 5 1.16 -3.6 -2 1 1 true +small molecule DB03543 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate -1.2 -2.2 2.29e+00 g/l 351.2464 176.78 78.56 31.31 9 9 7 1.75 1.14 -3 1 1 +small molecule DB03544 S-Phosphocysteine -2.3 -0.67 4.29e+01 g/l 201.138 120.85 39.52 16.25 4 6 4 1.5 9.9 -2 0 1 true +small molecule DB03546 10-CF3C(OH)2-DDACTHF -2.3 -2.7 1.04e+00 g/l 549.4975 237.33 122.56 50.66 13 11 9 2.84 7.33 -1 2 0 +small molecule DB03548 3-Deoxy-D-Manno-Oct-2-Ulosonic Acid -2.8 0.41 6.12e+02 g/l 238.192 147.68 46.72 21.04 3 8 6 2.89 -3 -1 1 1 +small molecule DB03549 Biotinyl P-Nitroaniline 1.7 -4.1 2.86e-02 g/l 364.419 116.05 95.65 37.13 7 4 3 13.07 -1.9 0 3 1 true +small molecule DB03550 Isopenicillin N -1.4 -1.6 8.96e+00 g/l 359.398 150.03 83.05 35.56 7 7 4 1.83 9.23 -1 2 1 true +small molecule DB03551 4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol -2.4 -1.8 4.78e+00 g/l 266.2963 97.19 67.58 26.59 3 6 4 13.06 8.24 1 3 1 true +small molecule DB03552 Meta-Tyrosine -2.3 -1.6 5.13e+00 g/l 181.1885 83.55 47.1 18.13 3 4 3 2 9.14 0 1 1 true +small molecule DB03553 Glutaric Acid -0.25 -0.37 5.60e+01 g/l 132.1146 74.6 28.14 12.17 4 4 2 3.76 -2 0 1 true -0.29 4.34 (at 25 °C) +small molecule DB03554 5-Iodouracil -0.07 -1.5 8.12e+00 g/l 237.9833 58.2 39.32 14.65 0 2 2 8.14 -6.6 0 1 1 true +small molecule DB03555 CRA_11092 2.2 -5.3 2.17e-03 g/l 381.4234 109.68 136.67 41.09 4 5 2 8.97 8.36 1 4 1 true +small molecule DB03556 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 -0.38 -3.2 2.32e-01 g/l 398.4889 94.07 101.36 47.77 24 9 1 15.12 -2.7 0 0 1 true +small molecule DB03557 N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid 0.94 -4.9 1.10e-02 g/l 873.7 311.85 194.36 78.28 23 13 11 0.19 -9.6 -5 2 0 +small molecule DB03558 Sp-876 -0.89 -3.1 3.53e-01 g/l 499.492 207.48 114.23 47.04 11 10 5 2.58 -1.3 -3 2 0 true +small molecule DB03559 Cyclohexylformamide 1.23 -0.83 1.88e+01 g/l 127.1842 29.1 35.89 14.44 1 1 1 16.45 0.093 0 1 1 true +small molecule DB03560 P-Hydroxybenzaldehyde 1.27 -1.1 9.51e+00 g/l 122.1213 37.3 34.62 11.98 1 2 1 7.32 -7.1 0 1 1 true 1.35 7.61 (at 25 °C) +small molecule DB03561 Cyclohexane 3.46 -3.3 3.93e-02 g/l 84.1595 0 27.61 11.07 0 0 0 0 1 1 true 3.44 +small molecule DB03562 Tetrahydrodeoxyuridine -1.7 -0.3 1.15e+02 g/l 230.2179 99.1 50.83 22.11 2 5 3 11.64 -3 0 2 1 true +small molecule DB03563 Tetradecane 7.7 -6.5 5.53e-05 g/l 198.388 0 66.22 29.08 11 0 0 0 0 0 +small molecule DB03564 (4r)-2-Methylpentane-2,4-Diol 0.34 0.14 1.62e+02 g/l 118.1742 40.46 32.89 13.54 2 2 2 15.12 -2.5 0 0 1 true +small molecule DB03565 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine 2.7 -2.8 8.06e-01 g/l 489.5207 137.54 122.05 53.96 23 6 3 0.75 10 -1 0 1 true +small molecule DB03566 Spermidine -0.62 -0.65 3.27e+01 g/l 145.2459 64.07 44.97 18.8 7 3 3 10.9 3 0 1 true +small molecule DB03567 N-Acetyl-2-Deoxy-2-Amino-Galactose -2.6 0.06 2.54e+02 g/l 221.2078 119.25 47.02 21.04 2 6 5 11.6 -0.78 0 1 1 true +small molecule DB03568 Butanoic Acid 0.78 0.43 2.39e+02 g/l 88.1051 37.3 21.87 9.22 2 2 1 4.91 -1 0 1 true 0.79 4.82 (at 25 °C) +small molecule DB03569 4,5-Dehydro-L-Iduronic Acid -1.7 0.07 2.08e+02 g/l 176.1241 107.22 36.15 14.91 1 6 4 3.3 -3.5 -1 1 1 true +small molecule DB03570 Tris-Hydroxymethyl-Methyl-Ammonium -0.1 -0.73 2.97e+01 g/l 122.143 60.69 39.21 12.41 3 3 3 11.84 -4 1 0 1 true +small molecule DB03571 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide 3.04 -4.4 1.90e-02 g/l 430.248 131.84 122.75 41.54 4 7 3 10.59 -1 0 4 1 true +small molecule DB03572 FR230513 2.04 -4.1 2.50e-02 g/l 309.3624 81.14 89 33.45 6 3 2 13.9 3.53 0 3 1 true +small molecule DB03573 WRR-99 1.26 -3.4 1.49e-01 g/l 364.436 115.73 96.53 39.79 11 5 4 4 -3.4 -1 1 1 true +small molecule DB03574 Ferricrocin-Iron -1.6 -1.4 3.17e+01 g/l 770.546 334.66 199.47 71.64 1 0 0 0 6 0 +small molecule DB03575 Phencyclidine 5.31 -4.9 3.25e-03 g/l 243.3871 3.24 77.65 29.66 2 1 0 10.64 1 3 1 true 4.69 8.29 +small molecule DB03576 N-Pyridoxyl-Threonine-5-Monophosphate -1.9 -2.4 1.52e+00 g/l 350.2616 169.44 77.95 31.5 8 9 6 1 9.51 -2 1 1 +small molecule DB03577 Alpha-Benzyl-Aminobenzyl-Phosphonic Acid 1.05 -2.7 5.24e-01 g/l 277.2555 69.56 74.33 26.98 5 4 3 -0.72 6.36 -1 2 1 true +small molecule DB03578 Pyruvamide -1.1 0.28 1.65e+02 g/l 87.0773 60.16 19.81 7.74 1 2 1 13.78 -4 0 0 1 true +small molecule DB03579 Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate -1.4 -2.2 2.21e+00 g/l 333.2344 150.24 73.34 29.33 6 8 5 1.74 7.99 -2 2 1 true +small molecule DB03581 Glucose-6-Phosphate -1.9 -1.1 2.17e+01 g/l 260.1358 164.75 48.22 20.66 7 8 6 1.49 -3.5 -2 0 1 +small molecule DB03582 N~2~-Succinylornithine -3.4 -1.1 1.93e+01 g/l 232.2337 129.72 53.55 22.77 8 6 4 3.32 9.9 -1 0 1 true +small molecule DB03583 (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One 1.55 -3.4 1.76e-01 g/l 441.5 118.97 119.83 45.18 1 6 4 10.55 -1.9 0 5 1 true +small molecule DB03584 4-Deoxy-4-Thio-Beta-D-Glucopyranose -1.4 -0.57 5.30e+01 g/l 196.221 90.15 42.13 18.28 1 5 5 9.49 -3 0 1 1 true +small molecule DB03585 Oxyphenbutazone 2.79 -3.1 2.56e-01 g/l 324.3737 60.85 90.74 35.14 5 3 1 4.87 -6 -1 3 1 true 2.72 +small molecule DB03586 5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate -1.5 0.38 4.41e+02 g/l 167.1124 92.98 40.16 13.09 0 5 3 11.18 -3.7 0 1 1 true +small molecule DB03587 Pyruvoyl Group -0.38 0.4 1.80e+02 g/l 72.0627 34.14 17.05 6.42 1 2 0 16.38 -8 0 0 1 true +small molecule DB03588 Diphenylacetic Acid 2.79 -3.3 1.02e-01 g/l 212.2439 37.3 62.04 22.61 3 2 1 4.43 -1 2 1 true +small molecule DB03589 Alpha-Ketomalonic Acid -0.43 -0.91 1.45e+01 g/l 118.045 91.67 19.78 8.05 2 5 2 1.56 -2 0 1 true +small molecule DB03590 2,6-Diaminopimelic Acid -4.1 -1.1 1.41e+01 g/l 190.1971 126.64 43.64 18.93 6 6 4 1.85 9.83 0 0 1 true +small molecule DB03591 RU82209 2.89 -6.3 2.92e-04 g/l 613.5887 136.04 157.34 61.22 10 6 4 0.5 -1.4 -1 4 1 +small molecule DB03592 Pterin-6-Yl-Methyl-Monophosphate -1.6 -1.6 6.53e+00 g/l 273.1427 160.02 58.98 22.43 3 8 4 1.63 0.8 -2 2 1 true +small molecule DB03593 N7-Methyl-Guanosine-5'-Monophosphate -2.4 -2.4 1.80e+00 g/l 378.2551 192.74 80.69 33.15 4 9 6 1.21 3.1 -1 3 1 +small molecule DB03594 1,2,4-Triazole -0.8 0.92 5.69e+02 g/l 68.0574 38.67 19.22 5.55 0 3 0 -1.1 0 1 1 true +small molecule DB03595 CRA_9785 1.32 -4.3 1.76e-02 g/l 336.2686 112.58 108.14 30.72 4 4 3 8.77 10.59 1 3 1 true +small molecule DB03596 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide 3.34 -5.1 3.24e-03 g/l 371.453 105.05 101.72 39.31 6 3 3 9.95 -0.78 0 3 1 true +small molecule DB03597 Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine -2.4 -4.2 3.01e-02 g/l 523.343 158.82 111.79 45.46 12 7 5 1.81 9.31 -1 1 0 +small molecule DB03598 Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] 1.09 -3.8 7.34e-02 g/l 471.571 119.24 113.4 46.58 5 7 1 8.14 4.31 0 4 1 true +small molecule DB03599 4-Thio-D-Glucose -1.4 -0.57 5.30e+01 g/l 196.221 90.15 42.13 18.28 1 5 5 9.49 -3 0 1 1 true +small molecule DB03600 Decanoic Acid 3.93 -3.3 9.46e-02 g/l 172.2646 37.3 49.48 21.61 8 2 1 4.95 -1 0 1 true 4.09 4.9 +small molecule DB03601 5-deoxyflavanone 2.79 -3.3 1.33e-01 g/l 256.2534 66.76 69.31 26.41 1 4 2 7.79 -4.9 0 3 1 true +small molecule DB03602 S-Benzyl-Glutathione -1.9 -3.5 1.16e-01 g/l 397.446 158.82 98.43 40.21 12 7 5 1.81 9.31 -1 1 1 true +small molecule DB03603 Glucarate -1.6 0.14 3.34e+02 g/l 208.1229 161.18 59.81 16.16 5 8 4 2.83 -3.7 -2 0 1 true +small molecule DB03604 [4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid 5.27 -5.1 5.39e-03 g/l 621.9323 66.76 105.67 40.54 4 3 2 2.31 -6.4 -1 2 0 +small molecule DB03605 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid 5.52 -6.1 3.79e-04 g/l 496.306 57.61 120.32 44.14 8 3 1 3.59 -1.6 -1 3 1 +small molecule DB03606 (S)-Rolipram 2.51 -3.6 6.72e-02 g/l 275.3428 47.56 76.16 30.06 4 3 1 14.28 -1.3 0 3 1 true +small molecule DB03607 D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine -1.8 -3.1 2.58e-01 g/l 345.564 142.11 78.05 33.8 8 7 5 1.69 8.34 -1 1 1 true +small molecule DB03608 Diminazene 1.09 -3.4 1.02e-01 g/l 281.3158 136.49 108.73 30.17 5 7 5 18.96 12.07 2 2 1 true +small molecule DB03609 3-Deoxyguanosine -1.7 -1.4 1.19e+01 g/l 267.2413 134.99 63.52 25.37 2 7 4 10.16 1.83 0 3 1 true +small molecule DB03610 Alpha,Alpha,Alpha-Trifluoro-P-Cresol 2.65 -1.5 5.06e+00 g/l 162.1092 20.23 34.01 12.23 1 1 1 9.39 -6 0 1 1 true +small molecule DB03611 L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid -2.5 0.27 2.42e+02 g/l 131.1299 72.55 31.64 12.51 3 4 2 2.19 8.88 0 0 1 true +small molecule DB03612 3-Hydroxybutyryl-Coenzyme A -0.62 -2.3 4.07e+00 g/l 853.623 383.86 183.03 76.12 22 18 10 0.83 4.95 -4 3 0 +small molecule DB03613 4-Hydroxyphenacyl Coenzyme A -0.06 -2.4 3.26e+00 g/l 901.666 383.86 199.42 81.49 22 18 10 0.83 4.95 -4 4 0 +small molecule DB03614 Co-Methylcobalamin 0.48 -6 1.42e-03 g/l 1344.3823 422.95 345.63 138.04 26 13 10 1.85 6 3 11 0 +small molecule DB03615 Ribostamycin -2.9 -0.71 8.87e+01 g/l 454.4727 262.38 100.17 44.43 6 14 10 12.19 9.93 4 3 0 7.7 +small molecule DB03616 Kabiramide C 3.68 -4.6 2.31e-02 g/l 946.1342 257.56 268.12 102.94 18 15 4 11.4 7.6 1 4 0 +small molecule DB03617 Modified Acarbose Hexasaccharide -2.2 -1.1 7.11e+01 g/l 937.8872 439.01 199.34 91.41 13 27 18 11.18 7.33 1 6 0 +small molecule DB03618 2-(Acetylamino)-2-Deoxy-4-O-Beta-D-Galactopyranosyl-Alpha-D-Glucopyranose -2.8 -0.17 2.59e+02 g/l 383.3484 198.4 79.44 35.78 5 11 8 11.5 -3 0 2 0 +small molecule DB03619 Deoxycholic Acid 3.3 -4.3 1.73e-02 g/l 392.572 77.76 109.2 46.55 4 4 3 4.65 -0.35 -1 4 1 true 3.50 +small molecule DB03621 L-709,587 4.48 -5.3 4.55e-03 g/l 937.1654 192.52 252.66 101.25 8 12 3 9.96 -2.9 0 6 0 +small molecule DB03622 2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione 0.89 -2.8 5.18e-01 g/l 331.3663 102.23 87.16 34.19 4 6 3 6.6 4.66 -1 3 1 true +small molecule DB03623 9-(4-Hydroxyphenyl)-2,7-Phenanthroline 3.66 -4.8 4.39e-03 g/l 272.3007 46.01 81.39 29.61 1 3 1 9.77 4.95 0 4 1 true +small molecule DB03624 7-(Carboxyamino)-8-Amino-Nonanoic Acid -2.5 -1.8 3.33e+00 g/l 232.2768 112.65 57.6 24.65 8 5 4 3.71 9.45 -1 0 1 true +small molecule DB03625 5,10-Dideazatetrahydrofolic Acid 0.75 -3.7 9.11e-02 g/l 443.4531 183.21 122 44.4 9 10 6 2.9 3.45 -2 3 1 +small molecule DB03626 5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione 2.75 -3.7 6.46e-02 g/l 311.3319 57.53 88.66 33.16 4 4 0 12.61 -4.6 0 3 1 true +small molecule DB03627 Adamantane 4.22 -4.4 4.91e-03 g/l 136.234 0 42.2 16.61 0 0 0 0 3 1 true +small molecule DB03628 ISO24 0.83 -2.2 1.32e+00 g/l 229.1696 86.63 56.99 21.52 3 4 3 0.34 -7.1 -2 1 1 true +small molecule DB03629 Pyridoxal-5'-Phosphate-N-Oxide -0.25 -2 2.66e+00 g/l 263.1413 129.52 58.96 21.82 4 6 3 1.66 0.029 -2 1 1 true +small molecule DB03630 2-Iodobenzylthio Group 3.72 -4 2.80e-02 g/l 250.1 0 52.27 18.99 1 0 1 9.92 -9.7 0 1 1 true +small molecule DB03631 3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine -2.5 -2.4 8.20e-01 g/l 210.1867 124.47 63.84 19.53 3 6 4 1.75 9.45 0 1 1 true +small molecule DB03632 Argifin -0.83 -3.6 1.71e-01 g/l 675.6901 288.32 174.52 66.59 8 12 10 3.15 7.43 -1 2 0 +small molecule DB03633 Lpc-Ether 2.75 -6.2 3.91e-04 g/l 510.7076 85.22 152.84 63.31 26 4 2 1.86 -3.4 0 0 0 +small molecule DB03634 1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene -1.3 -1.9 8.15e+00 g/l 659.6395 286.39 154.26 67.69 16 16 10 11.91 -3.6 0 3 0 +small molecule DB03635 Ethanesulfonic Acid -1.7 -0.32 5.24e+01 g/l 110.132 54.37 21.4 9.42 1 3 1 -1.3 -1 0 1 true +small molecule DB03636 Glycinamid -2.5 0.87 5.44e+02 g/l 74.0818 69.11 17.83 7.05 1 2 2 16.37 8.15 1 0 1 true +small molecule DB03637 Guanidine-3-Propanol -0.74 0.15 2.19e+02 g/l 118.1576 83.87 42.59 12.93 3 3 4 15.93 12.6 1 0 1 true +small molecule DB03638 Cytidyl-2'-5'-Phospho-Guanosine -1.9 -2.2 3.79e+00 g/l 588.422 299.13 126.26 51.48 8 15 8 2.01 1.37 -1 5 0 +small molecule DB03639 1-Guanidinium-7-Aminoheptane -0.44 -0.86 2.41e+01 g/l 174.2871 90.09 52.09 22.13 8 4 4 10.21 1 0 1 true +small molecule DB03640 Beta-Hydroxyaspartic Acid -3.4 -0.13 1.11e+02 g/l 149.1021 120.85 27.87 12.17 3 6 4 2.57 9.08 -1 0 1 true +small molecule DB03641 2'-deoxyuridine 5'-alpha,beta-imido-diphosphate -1.3 -1.7 7.58e+00 g/l 387.177 194.96 74.75 30.62 6 9 6 1.06 -3.2 -3 2 1 +small molecule DB03642 Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide 2.16 -4.1 3.94e-02 g/l 526.605 138.68 136.25 54.38 7 6 2 12.03 -2 0 4 1 +small molecule DB03643 CRA_1144 0.35 -3.6 6.91e-02 g/l 252.2713 103.35 105.07 27.24 2 3 3 9.12 10.62 1 3 1 true +small molecule DB03644 3-Hydroxyanthranilic Acid 0.81 -1.2 1.05e+01 g/l 153.1354 83.55 40 14.18 1 4 3 1.94 4.82 -1 1 1 true +small molecule DB03645 Phosphonoacetohydroxamic Acid -1.3 -0.91 1.90e+01 g/l 155.0465 106.86 27.22 11 2 5 4 1.66 -5.5 -1 0 1 true +small molecule DB03646 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol 10.1 -8 6.11e-06 g/l 653.157 38.69 204.58 88.78 34 3 1 14.6 -3 0 0 0 +small molecule DB03647 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid 4.64 -5.5 1.09e-03 g/l 379.472 57.61 107.98 40.7 5 3 1 3.56 -2.9 -1 3 1 +small molecule DB03648 2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide 2.29 -5.2 4.14e-03 g/l 694.9501 192.5 223.32 80.95 27 8 8 12.44 10.5 2 2 0 +small molecule DB03649 [{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate 0.06 -1.7 6.05e+00 g/l 302.546 139.98 60.67 22.89 4 8 5 0.87 4.49 -2 1 1 true +small molecule DB03650 (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One 2.36 -3 2.22e-01 g/l 238.2414 61.69 71.2 24.78 1 3 2 8.64 -0.45 0 3 1 true +small molecule DB03651 2,4,6-Trinitrophenol 1.83 -3.1 1.94e-01 g/l 229.1039 157.69 50.01 16.81 3 7 1 1.35 -8.5 -1 1 1 true +small molecule DB03652 L-Glucuronic Acid -2.3 0.18 2.95e+02 g/l 194.1394 127.45 35.79 16.37 1 7 5 3.21 -3.7 -1 1 1 true +small molecule DB03653 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine 0.46 -1.5 5.86e+00 g/l 180.2501 55.04 55.65 20.49 3 4 1 7.78 1 1 1 true +small molecule DB03654 S,S-Propylthiocysteine 1.13 -2 1.60e+00 g/l 179.304 43.09 49.33 19.47 6 2 1 15.99 7.58 1 0 1 true +small molecule DB03655 Bcx-1812 -0.27 -2.9 3.80e-01 g/l 328.4072 148.53 94.46 34.95 7 7 6 4.18 12.46 0 1 1 +small molecule DB03656 Tribenuron Methyl 0.67 -2.9 5.40e-01 g/l 401.438 140.68 95.44 39.79 5 8 1 3.24 -1 -1 2 1 true +small molecule DB03657 1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose -2.4 0.1 2.99e+02 g/l 237.2072 128.48 48.65 21.95 3 6 5 12.22 -3 0 1 1 true +small molecule DB03658 2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid -0.05 -2.9 4.45e-01 g/l 367.42 141.75 91.66 36.6 6 7 5 2.86 7.56 0 2 1 true +small molecule DB03659 Butylamine 0.85 0.04 8.07e+01 g/l 73.1368 26.02 23.79 9.66 2 1 1 10.21 1 0 1 true 0.97 10.8 (at 20 °C) +small molecule DB03660 Iodo-Phenylalanine -1.2 -3 2.74e-01 g/l 291.0857 63.32 58.48 22.87 3 3 2 1.27 9.44 0 1 1 true +small molecule DB03661 Cysteinesulfonic Acid -2.4 -0.36 7.36e+01 g/l 169.156 117.69 30.44 13.48 3 6 3 -1.7 8.79 -1 0 1 true +small molecule DB03662 Vitamin B6 Complexed with 2-Amino-Pentanoic Acid -1.1 -2.5 1.00e+00 g/l 348.2888 149.21 81.11 33.03 9 8 5 1.14 10.08 -2 1 1 true +small molecule DB03663 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol 0.62 -2.2 1.58e+00 g/l 235.2425 106.78 63.47 23.53 4 6 2 10.19 3.08 0 2 1 true +small molecule DB03664 P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate 0.29 -2.1 6.52e+00 g/l 893.3269 460.29 166.35 68.07 16 22 11 0.42 5 -5 5 0 +small molecule DB03666 3'-Azido-3'-Deoxythymidine-5'-Monophosphate -0.04 -2.1 2.84e+00 g/l 347.2212 154.83 72.58 29.28 5 8 3 1.26 -4.2 -2 2 1 true +small molecule DB03667 Acetic Acid Salicyloyl-Amino-Ester 1.18 -1.9 2.28e+00 g/l 195.1721 75.63 48.03 18.41 3 3 2 8.01 -6.2 0 1 1 true +small molecule DB03668 1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid -1.7 -1.3 1.69e+01 g/l 340.1807 182.93 63.44 27.26 4 9 5 1.22 -3.7 -3 2 1 true +small molecule DB03669 4-Fluorophenethyl Alcohol 1.62 -1.7 3.10e+00 g/l 140.1549 20.23 37.85 13.98 2 1 1 15.89 -2.4 0 1 1 true +small molecule DB03670 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid -1.4 -3.3 1.28e-01 g/l 270.262 115.73 62.58 24.98 3 6 4 1.67 8.48 -1 2 1 true +small molecule DB03671 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 1.6 -3.8 6.32e-02 g/l 390.5131 86.99 105.16 43.65 1 4 3 7.15 -1.4 0 5 1 true +small molecule DB03672 9-N-Phenylmethylamino-Tacrine 5.2 -5.4 1.09e-03 g/l 288.3862 24.92 91.84 33.86 3 2 1 8.87 1 4 1 true +small molecule DB03673 Beta(2-Thienyl)Alanine -1.8 -2 1.61e+00 g/l 171.217 63.32 42.12 16.86 3 3 2 2.6 9.27 0 1 1 true +small molecule DB03674 Methyl Mercury Ion 0.06 -0.52 7.63e+01 g/l 215.62 0 5.55 4.19 0 0 0 1 0 1 true +small molecule DB03675 2,3-Dihydroxy-Valerianic Acid -0.44 0.52 4.86e+02 g/l 148.1571 77.76 33.96 14.43 3 4 3 3.93 -3.3 -1 0 1 true +small molecule DB03676 Cystein-S-Yl Cacodylate -2.4 -1.6 6.46e+00 g/l 241.14 80.39 40.77 19.38 4 4 2 1.67 9.05 0 0 1 true +small molecule DB03677 N-Cyclohexyl-N'-Decylurea 5.76 -4.8 4.89e-03 g/l 282.4647 41.13 85.43 37.02 10 1 2 15.55 -0.62 0 1 1 true +small molecule DB03678 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine 5.24 -6 3.44e-04 g/l 375.4139 37.81 108.09 37.5 5 3 1 19.07 3.71 0 4 1 +small molecule DB03679 2-Hydroxy-Tryptophan -1.5 -1.7 4.50e+00 g/l 219.2166 96.44 56.99 21.78 3 5 3 2.03 11.93 0 2 1 true +small molecule DB03680 Tartronate -0.92 0.55 5.42e+02 g/l 118.045 100.49 42 8.16 2 5 1 2.16 -4.9 -2 0 1 true +small molecule DB03681 Chloro Diiron-Oxo Moiety 1.71 163.142 9.23 7.49 7.75 1 1 0 -4.6 0 0 1 true +small molecule DB03682 Dibenzofuran-4,6-Dicarboxylic Acid 2.38 -3.5 7.27e-02 g/l 256.2103 87.74 65.74 24.79 2 4 2 2.87 -4.5 -2 3 1 true +small molecule DB03683 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid 0.15 -1.1 1.55e+01 g/l 189.209 77.84 45.75 18.93 5 4 2 4.39 -5.7 -1 0 1 true +small molecule DB03685 Uridine-5'-Monophosphate -1.8 -1.4 1.20e+01 g/l 324.1813 165.86 63.44 26.42 4 8 5 1.23 -3.7 -2 2 1 true +small molecule DB03686 S-(P-Nitrobenzyl)Glutathione -1.4 -3.7 8.61e-02 g/l 442.444 204.64 105.75 42.73 13 9 5 1.81 9.31 -1 1 0 true +small molecule DB03687 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol -1.3 -1.6 1.29e+01 g/l 521.3075 271.36 103.63 44.34 11 13 8 1.86 -0.58 -2 2 0 +small molecule DB03688 3-Hydroxy-Propanoic Acid -0.95 0.86 6.47e+02 g/l 90.0779 57.53 19.05 8.15 2 3 2 4.2 -2.5 -1 0 1 true +small molecule DB03690 (Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide 5.67 -7.4 3.14e-05 g/l 787.1214 108.36 237.62 97.54 42 4 1 1.86 -6.7 0 0 0 +small molecule DB03691 WRR-112 1.26 -3.4 1.49e-01 g/l 364.436 115.73 96.53 39.79 11 5 4 4 -3.4 -1 1 1 true +small molecule DB03692 1-Hexadecanosulfonyl-O-L-Serine 2.21 -5.9 4.48e-04 g/l 393.582 106.69 104 47.23 19 5 2 1.54 8.57 0 0 1 true +small molecule DB03693 N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide 0.12 -3.2 1.84e-01 g/l 285.75 85.08 70.16 27.46 3 4 2 9.56 8.92 1 2 1 true +small molecule DB03694 N-Phenylthiourea 0.57 -2.2 9.04e-01 g/l 152.217 38.05 47.59 16.05 1 0 2 9.62 -3 0 1 1 true +small molecule DB03695 6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine 2.23 -3.7 6.40e-02 g/l 325.3651 109.17 95.58 34.37 4 7 2 16.06 3.91 0 3 1 true +small molecule DB03696 Lanosterol 7.72 -6.1 3.76e-04 g/l 426.7174 20.23 134.54 55.12 4 1 1 19.55 -0.81 0 4 1 +small molecule DB03697 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide -0.14 -2.2 1.67e+00 g/l 271.336 115.28 69.65 28.61 6 4 3 10.23 9.63 1 1 1 true +small molecule DB03698 5-Mercaptoethanol-2-Decenoyl-Coenzyme A 1.62 -3.3 5.58e-01 g/l 993.869 379.65 228.12 94.77 31 19 9 0.71 7.09 -2 3 0 +small molecule DB03699 Succinyl-Coenzyme A -0.61 -2.4 3.84e+00 g/l 867.607 400.93 183.1 76.76 23 19 10 0.82 4.98 -5 3 0 +small molecule DB03700 D-Threonine -3 0.6 4.77e+02 g/l 119.1192 83.55 26.46 11.13 2 4 3 2.21 9 0 0 1 true +small molecule DB03701 Vanoxerine 4.49 -5.2 2.19e-03 g/l 334.715 116.03 87.6 31.01 6 6 1 12 2.98 0 2 1 true +small molecule DB03702 2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid 2.09 -5 6.27e-03 g/l 570.558 161.98 135.51 54.44 12 7 4 3.08 -0.78 -1 2 0 +small molecule DB03703 Cyclohexanol 1.35 -0.77 1.72e+01 g/l 100.1589 20.23 29.28 11.94 0 1 1 18.18 -1.4 0 1 1 true 1.23 +small molecule DB03704 12-Hydroxydodecanoic Acid 3.5 -3 2.14e-01 g/l 216.3172 57.53 60.61 26.85 11 3 2 4.95 -2 -1 0 1 true +small molecule DB03705 6-Methylamino-5-Nitroisocytosine -0.77 -1.9 2.27e+00 g/l 185.1408 125.33 52.15 15.72 2 6 3 10.73 3.01 0 1 1 true +small molecule DB03706 1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane -1.9 -3.3 2.74e-01 g/l 502.496 234.1 117.84 48.54 16 11 6 1.8 9.31 -1 1 0 +small molecule DB03707 S-Ethyl-N-Phenyl-Isothiourea 2.19 -2.6 4.01e-01 g/l 180.27 38.38 56.05 20.21 3 2 1 6.41 0 1 1 true +small molecule DB03708 Adenosine-5'-Phosphosulfate -1.6 -2.1 3.29e+00 g/l 427.284 229.44 84.06 34.86 6 12 5 -2.1 4.99 -2 3 0 +small molecule DB03709 Bicine -1.6 0.05 1.82e+02 g/l 163.1717 81 38.66 16.3 6 5 3 3.01 7.66 0 0 1 true +small molecule DB03710 N5-(1-Imino-3-Butenyl)-L-Ornithine 0.29 -1.4 8.79e+00 g/l 202.274 100.94 65.15 22.95 7 4 4 2.39 12.73 1 0 1 true +small molecule DB03711 6-Hydroxy-6-Methyl-Heptan-3-One 0.91 -1 1.35e+01 g/l 144.2114 37.3 41.04 16.86 4 2 1 15.38 -2.6 0 0 1 true +small molecule DB03712 RU85053 2.57 -5.5 1.69e-03 g/l 585.6469 153.11 159.18 62.61 11 7 4 3.41 -1.4 -2 4 0 +small molecule DB03714 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid 0.59 -4.3 2.31e-02 g/l 430.2966 167.02 96.4 37.73 8 7 5 0.5 -1 -2 2 1 true +small molecule DB03715 Pentadecane 8.17 -6.8 3.57e-05 g/l 212.4146 0 70.82 31.21 12 0 0 0 0 0 +small molecule DB03716 5'-Fluoro-5'-Deoxyadenosine -1.2 -2.9 3.67e-01 g/l 269.2324 113.86 69.8 23.66 2 8 3 12.55 -0.4 0 3 1 true +small molecule DB03717 3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One -2.6 0.12 3.45e+02 g/l 263.2445 128.48 56.12 24.82 2 7 5 11.91 -3.5 0 2 1 true +small molecule DB03718 6-Aza-Ump -1.9 -1.3 1.52e+01 g/l 325.1693 178.22 61.49 25.8 4 9 5 1.23 -3.7 -2 2 1 true +small molecule DB03719 N-Ethyl-5'-Carboxamido Adenosine -0.6 -1.6 7.34e+00 g/l 308.2932 148.41 74.53 29.85 3 8 4 12.39 4.99 0 3 1 true +small molecule DB03720 Z-Dehydrobutyrine 0.26 0.27 1.88e+02 g/l 101.1039 63.32 26.59 9.75 1 3 2 2.88 8.46 0 0 1 true +small molecule DB03721 O-Sialic Acid -2.8 -0.13 2.27e+02 g/l 309.2699 176.78 63.78 28.09 5 9 7 3 -0.38 -1 1 1 +small molecule DB03722 3,4-Dihydro-5-Methyl-Isoquinolinone 1.3 -2.3 7.53e-01 g/l 161.2004 29.1 48.38 17.55 0 1 1 14.85 -0.61 0 2 1 true +small molecule DB03723 2'-Deoxy-Thymidine-Beta-L-Rhamnose -1.1 -1.7 1.16e+01 g/l 548.3296 251.08 107.76 47.28 8 12 7 1.73 -3.2 -2 3 0 +small molecule DB03724 (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol -0.28 -1.4 5.67e+00 g/l 158.221 59.14 39.52 15.97 2 3 2 14.54 7.67 1 1 1 true +small molecule DB03725 Phosphomethylphosphonic Acid-Guanylate Ester -1 -1.8 8.94e+00 g/l 521.2076 285.58 99.59 40.45 8 14 8 1.65 1.14 -3 3 0 +small molecule DB03726 Purine Riboside-5'-Monophosphate -2.8 -2 3.29e+00 g/l 332.2066 160.05 69.05 28.12 4 9 4 1.22 3.77 -2 3 1 true +small molecule DB03727 Coproporphyrin I 1.97 -4.8 1.11e-02 g/l 656.7248 200.76 173.57 72.55 12 12 4 2.78 5.38 -4 5 0 +small molecule DB03728 4-Chlorobenzoic Acid 2.22 -2.1 1.10e+00 g/l 156.566 37.3 38.12 14.26 1 2 1 4.07 -1 1 1 true 2.65 3.98 (at 25 °C) +small molecule DB03729 2-Amino-5-Hydroxy-Benzimidazole 0.32 -1.1 1.23e+01 g/l 148.142 72.03 40.71 14.59 0 4 2 9.06 1.9 0 2 1 true +small molecule DB03730 3,9-Dimethyladenine -3.1 -2.2 1.35e+00 g/l 164.1878 60.61 46.09 16.82 0 3 1 18.49 0.094 1 2 1 true +small molecule DB03731 S-2-(Boronoethyl)-L-Cysteine -3 -2.3 1.01e+00 g/l 210.036 124.01 44.1 20.91 6 0 0 0 0 1 +small molecule DB03732 Etheno-Nadp -1 -2.1 5.63e+00 g/l 663.317 316.44 128.39 53.9 11 16 8 0.72 4.9 -4 5 0 +small molecule DB03733 Ethylene Dichloride 1.48 -1.2 5.94e+00 g/l 98.959 0 20.66 8.5 1 0 0 0 0 1 true 1.48 +small molecule DB03734 Xylarohydroxamate -2.3 -0.23 1.25e+02 g/l 194.1195 150.15 46.6 15.38 4 7 5 3.17 -3.8 -1 0 1 true +small molecule DB03735 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine -0.61 -1.5 7.78e+00 g/l 250.2539 93.29 61.26 24.62 2 6 2 13.89 4.24 0 3 1 true +small molecule DB03736 2-Cyclopropylmethylenepropanal 2.29 -1.8 1.98e+00 g/l 112.1696 17.07 32.87 13.17 3 1 0 15.89 -7 0 1 1 true +small molecule DB03737 4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One 1.33 -4.3 2.01e-02 g/l 385.3889 120.6 101.5 39.02 6 5 5 11.32 8.9 1 3 1 true +small molecule DB03738 Pantothenoylaminoethenethiol 0.16 -3.1 2.20e-01 g/l 276.353 98.66 70.12 28.69 7 4 5 8.47 -2.8 0 0 1 true +small molecule DB03739 3-Hydroxyimino Quinic Acid -2.2 -0.33 9.56e+01 g/l 205.1653 130.58 42.52 17.78 1 7 5 3.33 -3.2 -1 1 1 true +small molecule DB03740 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose -2.6 0.06 2.54e+02 g/l 221.2078 119.25 47.02 21.04 2 6 5 11.6 -0.78 0 1 1 true +small molecule DB03741 2-Methylbutanoic Acid 1.47 -0.25 5.72e+01 g/l 102.1317 37.3 26.45 10.99 2 2 1 4.97 -1 0 1 true +small molecule DB03742 Compound 4-D 5.66 -5.5 1.62e-03 g/l 463.588 62.16 132.64 50.89 6 5 2 9.45 8.73 1 5 1 +small molecule DB03744 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate 2.83 -4.3 2.15e-02 g/l 425.865 102.5 111.49 43.72 6 4 3 3.85 -2 -1 4 1 true +small molecule DB03745 Arabinose-5-Phosphate -2.1 -0.91 2.85e+01 g/l 232.1257 147.68 43.31 19.12 6 7 6 1.49 -3 -2 0 1 +small molecule DB03746 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate -1.9 0.3 3.81e+02 g/l 172.1586 106.61 51.45 15.91 1 5 3 4 8.92 0 1 1 true +small molecule DB03747 3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol -1 -1.1 1.86e+01 g/l 219.258 82.28 50.3 21.24 1 5 3 12.81 2.29 0 2 1 true +small molecule DB03748 Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester 6.1 -6.1 3.47e-04 g/l 441.005 32.78 126.81 51.07 6 2 0 9.34 1 4 1 +small molecule DB03749 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole 2.08 -2.8 4.36e-01 g/l 270.2866 97.82 75.83 27.64 3 4 4 8.74 5.79 0 3 1 true +small molecule DB03750 Isovaleric Acid 1.26 -0.2 6.49e+01 g/l 102.1317 37.3 26.42 10.99 2 2 1 5.01 -1 0 1 true 1.16 4.77 (at 20 °C) +small molecule DB03751 2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose -1.2 -1.7 1.12e+01 g/l 564.329 271.31 109.3 47.25 9 13 8 1.73 -3 -2 3 0 +small molecule DB03752 P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid 4.11 -5 3.68e-03 g/l 386.205 54.37 81.93 32.84 4 3 1 3.8 -7.8 -1 2 1 true +small molecule DB03753 Flurbiprofen Methyl Ester 4.24 -4.7 4.71e-03 g/l 258.2875 26.3 72.06 27.48 4 1 0 -7.1 0 2 1 true +small molecule DB03754 Tris(Hydroxymethyl)Aminomethane -2.5 0.37 3.70e+02 g/l 122.143 88.33 39.65 12.37 3 3 4 14.16 8.95 1 0 1 true +small molecule DB03755 Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate -0.45 -2.1 4.81e+00 g/l 585.1881 316.43 109.04 44.4 10 16 8 1.5 5 -4 3 0 +small molecule DB03756 Docosa-4,7,10,13,16,19-Hexaenoic Acid 6.83 -6.2 1.86e-04 g/l 328.4883 37.3 111.39 39.92 14 2 1 4.89 -1 0 0 +small molecule DB03757 (Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine -0.49 -1.8 4.02e+00 g/l 259.3021 110.52 64.49 26.93 6 3 3 12.55 -4.1 0 0 1 true +small molecule DB03758 Radicicol 2.23 -3.4 1.52e-01 g/l 370.825 90.04 88.63 36.75 0 5 0 7.8 -4.2 0 3 1 true +small molecule DB03759 Dnqx 0.69 -4.4 9.59e-03 g/l 250.1247 150.5 55.61 19.17 2 8 0 -5.9 0 2 1 true +small molecule DB03760 Dihydrolipoic Acid 2.24 -3.3 1.03e-01 g/l 208.341 37.3 55.94 23.27 7 2 3 4.91 -9.6 -1 0 1 true +small molecule DB03761 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate -1.3 -1.8 5.06e+00 g/l 326.1723 145.63 62.13 25.69 4 7 4 1.23 -3.2 -2 2 1 true +small molecule DB03763 5-Methyl-2'-Deoxypseudouridine -1.2 -0.55 6.80e+01 g/l 242.2286 99.1 56.24 23.04 2 5 3 9.65 -3 0 2 1 true +small molecule DB03764 4-Hydroperoxy-2-Methoxy-Phenol 0.73 -1.1 1.34e+01 g/l 156.136 58.92 37.83 14.4 2 4 2 9.9 -4.3 0 1 1 true +small molecule DB03765 Cytidine-2'-Monophosphate -2 -1.3 1.74e+01 g/l 323.1965 175.14 65.42 26.93 4 9 5 0.75 -0.65 -2 2 1 true 0.8 +small molecule DB03766 Propanoic Acid 0.31 0.68 3.52e+02 g/l 74.0785 37.3 17.27 7.24 1 2 1 4.75 -1 0 1 true 0.33 4.88 +small molecule DB03767 Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide 1.1 -3.5 1.26e-01 g/l 402.4873 103.69 108.34 42.44 9 5 2 8.2 -1.7 0 2 1 true +small molecule DB03768 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 3.29 -4.6 1.48e-02 g/l 573.744 125.04 154.48 62.02 8 6 3 10.96 -0.53 0 3 1 +small molecule DB03769 D-Eritadenine -1.7 -1.4 9.78e+00 g/l 253.2147 147.38 59.58 22.98 4 8 4 3.26 5.13 -1 2 1 true +small molecule DB03770 N-Hydroxyguanidine -1.8 -1 6.83e+00 g/l 75.0699 82.13 38.12 6.45 0 4 4 14.82 10.51 1 0 1 true +small molecule DB03771 Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine 6 -4.9 5.59e-03 g/l 412.32 25.61 111.62 42.63 8 2 0 8.56 1 3 1 +small molecule DB03772 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol 0.4 -0.8 3.90e+01 g/l 248.316 79.15 62.65 27.89 7 5 3 13.23 -3 0 1 1 true +small molecule DB03773 6-Deoxy-Alpha-D-Glucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.34 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB03774 Glutamyl Group -1.1 -0.85 2.37e+01 g/l 132.1378 82.01 41.66 12.87 4 3 2 2.12 9.11 0 0 1 true +small molecule DB03775 D-Dethiobiotin 0.72 -2.2 1.27e+00 g/l 214.2615 78.43 54.4 23.15 6 3 3 4.63 -1.8 -1 1 1 true +small molecule DB03776 Lactaldehyde -1 0.95 6.58e+02 g/l 74.0785 37.3 17.91 7.16 1 2 1 14 -3.2 0 0 1 true +small molecule DB03777 Rbt205 Inhibitor 4.39 -4.7 8.24e-03 g/l 412.4837 70.13 122.21 45.57 6 3 2 9.99 9.39 1 5 1 true +small molecule DB03779 Glucosaminyl-(Alpha-6)-D-Myo-Inositol -2.8 0.05 3.87e+02 g/l 341.3117 206.32 69.85 31.67 3 11 9 12.25 8.13 1 2 0 +small molecule DB03780 2-Aminoquinazolin-4(3h)-One 0.06 -2 1.67e+00 g/l 161.1607 67.48 46.19 15.71 0 3 2 11.42 5.79 0 2 1 true +small molecule DB03781 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid 4.83 -4.8 5.56e-03 g/l 327.159 55.76 78.95 30.57 5 3 1 2.92 -4.9 -1 2 1 true +small molecule DB03782 N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea 2.37 -3.9 4.61e-02 g/l 341.4506 103.03 109.3 38.29 4 4 5 14.94 10.34 1 4 1 true +small molecule DB03783 Phenacetin 1.62 -2 1.78e+00 g/l 179.2157 38.33 52.13 19.82 3 2 1 14.98 -4.2 0 1 1 true 1.58 +small molecule DB03784 Elaidoylamide 7.19 -6.6 7.31e-05 g/l 281.4766 43.09 89.22 38 15 1 1 16.92 -0.58 0 0 0 +small molecule DB03785 (3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid 3.74 -3.8 6.41e-02 g/l 422.5549 104.06 116.67 47.46 11 5 3 4.21 -2.7 -1 2 1 true +small molecule DB03787 L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate -1.4 -2.2 2.21e+00 g/l 333.2344 150.24 73.34 29.33 6 8 5 1.74 7.99 -2 2 1 true +small molecule DB03788 GC-24 5.21 -6 4.04e-04 g/l 376.445 66.76 110.14 41.07 7 4 2 3.92 -4.9 -1 3 1 +small molecule DB03789 2,3-Dimethylimidazolium Ion -1.4 -1.8 1.99e+00 g/l 97.1384 19.07 39.16 11.05 0 0 1 7.38 1 1 1 true +small molecule DB03790 S-Dioxymethionine -3.2 -0.62 4.39e+01 g/l 181.21 97.46 39.1 16.75 4 5 2 1.55 8.69 0 0 1 true +small molecule DB03791 (3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid 7.7 -6.9 7.30e-05 g/l 588.1 49.77 157.09 60.58 14 4 1 3.88 8.74 0 4 0 +small molecule DB03792 5-Amino-1h-Pyrimidine-2,4-Dione -1.6 -1.1 1.13e+01 g/l 127.1014 84.22 29.59 10.74 0 3 3 9.54 -1.4 0 1 1 true +small molecule DB03793 Benzoic Acid 1.72 -1.2 7.08e+00 g/l 122.1213 37.3 33.31 11.97 1 2 1 4.08 -1 1 1 true 1.87 4.19 (at 25 °C) +small molecule DB03794 Trifluoroalanine -1 -0.91 1.76e+01 g/l 143.0646 63.32 21.2 8.84 2 3 2 1.02 4.73 -1 0 1 true +small molecule DB03795 2-Dehydropantoate -0.35 -0.13 1.09e+02 g/l 146.1412 74.6 33.47 13.83 3 4 2 3.25 -2.8 -1 0 1 true +small molecule DB03796 Palmitic Acid 7.23 -5.8 4.07e-04 g/l 256.4241 37.3 77.08 34.36 14 2 1 4.95 -1 0 0 7.17 +small molecule DB03797 3-Aminomethyl-Pyridinium-Adenine-Dinucleotide -1.7 -2.5 2.21e+00 g/l 649.4416 304.02 140.27 57.39 11 15 7 1.86 8.49 0 5 0 +small molecule DB03798 2'-Deoxycytidine-5'-Monophosphate -2.1 -1.4 1.09e+01 g/l 307.1971 154.91 63.91 26.2 4 8 4 1.26 -0.12 -2 2 1 true +small molecule DB03799 Trifluoromethionine -1.9 -1.2 1.28e+01 g/l 203.183 63.32 37.81 15.85 5 3 2 1.59 9.5 0 0 1 true +small molecule DB03800 2'-deoxyuridylic acid -1.4 -1.6 7.97e+00 g/l 308.1819 145.63 61.93 25.86 4 7 4 1.23 -3.2 -2 2 1 true +small molecule DB03801 Lysine Nz-Carboxylic Acid -3.3 -1.1 1.35e+01 g/l 190.1971 112.65 44.11 19.15 6 5 4 2.14 9.53 -1 0 1 true +small molecule DB03802 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol 5.82 -4.2 2.69e-02 g/l 439.5918 29.95 136.96 51.48 3 4 1 9.58 8.41 1 6 1 +small molecule DB03803 Inhibitor Msa367 3.39 -4.6 1.80e-02 g/l 768.8977 201.1 206.76 82.67 21 10 6 11.57 4.44 0 4 0 +small molecule DB03804 5-Bromothienyldeoxyuridine 0.68 -3.4 1.40e-01 g/l 389.222 99.1 79.18 33.17 3 5 3 9.29 -3 0 3 1 true +small molecule DB03805 Antiproliferative Agent A771726 2.01 -3.7 5.40e-02 g/l 272.2231 73.12 62.99 23.61 4 3 2 8.05 -3.1 0 1 1 true +small molecule DB03807 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 3.53 -3.8 4.54e-02 g/l 278.734 44.12 75.74 29.22 4 2 0 1.97 0 2 1 true +small molecule DB03808 4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide 1.77 -4.4 1.42e-02 g/l 354.446 118.2 125.13 40.85 11 6 4 12.13 2 2 1 true +small molecule DB03809 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine 3 -3.6 7.24e-02 g/l 311.3815 78.85 91 34.49 6 5 1 18.6 5.07 0 3 1 true +small molecule DB03810 (3r)-3-Methyl-L-Glutamic Acid -3.3 -0.63 3.81e+01 g/l 161.1558 100.62 35.76 14.98 4 5 3 2.02 9.6 -1 0 1 true +small molecule DB03811 Histidinol -0.3 -0.68 3.68e+01 g/l 139.1552 70.12 36.82 13.77 3 3 2 15.61 7.38 1 1 1 true +small molecule DB03812 3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate -1.6 -2 4.20e+00 g/l 440.2998 229.43 101.63 38.94 10 10 8 1.76 -3 -2 2 0 +small molecule DB03813 2-Decenoyl N-Acetyl Cysteamine 3.87 -4.6 7.17e-03 g/l 271.419 46.17 79.23 33.14 11 2 1 15.73 -0.96 0 0 1 true +small molecule DB03814 2-(N-Morpholino)-Ethanesulfonic Acid -0.87 -1.7 4.58e+00 g/l 195.237 70.87 53.64 18.67 3 4 1 -1.5 6.51 -1 1 1 true +small molecule DB03815 Fucitol -2.2 0.46 4.76e+02 g/l 166.1724 101.15 36.86 16.25 4 5 5 12.7 -3 0 0 1 true +small molecule DB03816 Difluoromethionine -2 -0.93 2.16e+01 g/l 185.192 63.32 37.76 15.77 5 3 2 1.95 9.5 0 0 1 true +small molecule DB03817 2,4-Diaminobutyric Acid -3.7 0.36 2.70e+02 g/l 118.1344 89.34 28.56 11.89 3 4 3 2.55 10.25 1 0 1 true +small molecule DB03818 N-[Tosyl-D-Prolinyl]Amino-Ethanethiol 1.55 -3.2 2.18e-01 g/l 328.45 66.48 85.62 34.27 4 3 2 10.07 -4.3 0 2 1 true +small molecule DB03819 Salicylhydroxamic Acid 0.21 -1.3 8.03e+00 g/l 153.1354 69.56 38.88 14.17 1 3 3 8.01 -5.3 0 1 1 true +small molecule DB03820 (2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate -1.4 -2.4 1.97e+00 g/l 429.468 186.41 133.42 42.23 10 7 3 3.09 8.14 -1 2 1 true +small molecule DB03821 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid -1.9 -0.92 2.41e+01 g/l 201.0719 150.31 33.94 14.66 4 7 5 0.91 8.82 -2 0 1 true +small molecule DB03822 Ethyl Dihydrogen Phosphate -0.27 -0.64 2.90e+01 g/l 126.0483 66.76 23.88 9.82 2 3 2 1.8 -2 0 1 true +small molecule DB03823 Epigallocatechin 0.71 -2.5 8.71e-01 g/l 306.2675 130.61 75.98 29.05 1 7 6 8.73 -3.3 0 3 1 +small molecule DB03824 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline 1.84 -3.4 9.81e-02 g/l 259.0869 12.03 55.98 21.12 0 1 1 9.21 1 2 1 true +small molecule DB03825 Rhodamine 6g 2.62 -6.2 3.14e-04 g/l 443.5573 61.53 158.21 52.11 6 3 2 6.13 0 4 1 +small molecule DB03826 5,6-Diaminouracil -1.5 -1 1.38e+01 g/l 142.116 110.24 42.53 12.08 0 4 4 9.42 2.52 0 1 1 true +small molecule DB03827 (3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine -0.01 -5.6 1.16e-03 g/l 451.5344 101.96 126.88 50.35 20 4 0 1.27 -6.7 0 0 1 true +small molecule DB03828 RU78299 0.19 -2.3 1.17e+00 g/l 244.1379 100.9 57.12 20.34 4 5 2 1.73 -7 -2 1 1 true +small molecule DB03829 Pseudouridine-5'-Monophosphate -1.9 -1.6 7.51e+00 g/l 324.1813 174.65 63.31 26.45 4 8 6 1.23 -3.6 -2 2 1 +small molecule DB03830 Phosphorylated Dihydropteroate 0.18 -2.9 5.16e-01 g/l 392.2634 189.12 94.52 35.78 6 10 5 1.16 1.83 -2 3 1 true +small molecule DB03831 1-Monooleoyl-Rac-Glycerol 6.54 -5.5 1.05e-03 g/l 356.5399 66.76 104.56 45.84 19 3 2 11.94 -3 0 0 0 +small molecule DB03832 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium -0.65 -4.7 6.34e-03 g/l 288.403 63.6 89.43 33.36 12 3 1 4.22 -7.1 0 0 1 true +small molecule DB03833 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole 1.12 -2.6 5.24e-01 g/l 223.2716 68.02 60.43 24.09 3 4 1 15.34 8.34 1 2 1 true +small molecule DB03834 Tazobactam Intermediate -1 -2.1 2.14e+00 g/l 301.299 131.25 78.63 26.89 8 8 2 3.3 1.65 -1 1 1 true +small molecule DB03835 N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide -2 -0.49 9.98e+01 g/l 305.2414 168.66 61.83 27.02 2 8 6 8.95 -3 0 2 1 +small molecule DB03836 1,3,5-Trichloro-Benzene 4.08 -3.8 3.10e-02 g/l 181.447 0 40.47 15.54 0 0 0 0 1 1 true +small molecule DB03837 Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide 2.67 -5.1 4.18e-03 g/l 527.675 104.81 144.3 56.36 11 5 2 13.94 -1.7 0 3 0 +small molecule DB03839 D-Tyrosine -2.4 -1.4 7.67e+00 g/l 181.1885 83.55 47.1 18.2 3 4 3 2 9.19 0 1 1 true +small molecule DB03840 Tetra(Imidazole)Diaquacopper (Ii) -2.7 365.838 111.74 83.62 30.4 4 6 2 12.38 6.68 2 4 1 true +small molecule DB03841 Y-700 2.83 -3.5 9.31e-02 g/l 299.3245 88.14 82 31.88 5 5 1 3.42 0.4 -1 2 1 true +small molecule DB03842 2-Chloro-6-Methyl-Aniline 1.37 -1.1 1.07e+01 g/l 121.1796 26.02 41.47 14.07 0 1 1 9.33 1 1 1 true +small molecule DB03843 Formaldehyde -0.68 0.82 1.98e+02 g/l 30.026 17.07 6.31 2.58 0 1 0 -6.5 0 0 1 true 0.35 13.3 (at 25 °C) +small molecule DB03844 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide 1.96 -4.2 2.10e-02 g/l 326.318 89.26 77.24 29.92 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB03845 P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate 1.37 -1.4 3.98e+01 g/l 911.3272 463.41 169.88 70.46 17 22 4 0.41 5 -5 5 0 +small molecule DB03846 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate -1.1 -2 3.06e+00 g/l 339.2158 174.73 69.88 29.06 5 9 6 1.23 -2 -2 2 1 +small molecule DB03847 Gamma-Carboxy-Glutamic Acid -3 -0.93 2.25e+01 g/l 191.1388 137.92 37.58 16.25 5 7 4 1.48 9.54 -2 0 1 true +small molecule DB03848 Benzenesulfonyl 0.52 -1.2 9.55e+00 g/l 142.176 37.3 37.2 13.46 1 2 1 1.36 -1 1 1 true +small molecule DB03849 Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid 3.91 -4.3 1.55e-02 g/l 343.4168 79.55 93 37.24 5 5 1 2.33 -4.6 -1 3 1 true +small molecule DB03850 Jaspisamide A 3.73 -4.6 2.13e-02 g/l 856.998 230.15 244.04 93.44 15 13 3 13.97 4.42 0 4 0 +small molecule DB03851 Carbazole Butanoic Acid 3.54 -3.9 3.15e-02 g/l 253.2958 42.23 73.91 27.88 4 2 1 4.94 -1 3 1 true +small molecule DB03852 Eucalyptol 3.36 -3.8 2.25e-02 g/l 154.2493 9.23 45.86 18.54 0 1 0 -4.2 0 2 1 true 2.74 +small molecule DB03853 Azo-Dye Hapten -0.49 -3.9 1.48e-01 g/l 1116.01 519.31 252.58 100.61 14 31 12 -3.7 -6.5 -7 7 0 +small molecule DB03854 Pentane-1,5-Diamine -0.27 -0.06 8.91e+01 g/l 102.1781 52.04 31.98 13.11 4 2 2 10.51 2 0 1 true +small molecule DB03855 L-Threonohydroxamate 4-Phosphate -2.3 -1.2 1.56e+01 g/l 233.1137 159.71 52.3 18.45 6 8 7 3.4 1.47 -2 0 1 +small molecule DB03856 Alpha-Difluoromethylornithine -2 -0.56 5.00e+01 g/l 182.1685 89.34 37.73 15.82 5 4 3 2.19 10.2 1 0 1 true +small molecule DB03857 1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose -0.41 -1.4 8.09e+00 g/l 212.287 69.92 48.35 20.36 1 4 5 8.59 -3 0 1 1 true +small molecule DB03858 S-Acetonylcysteine -2.1 -1.1 1.49e+01 g/l 177.221 80.39 42.66 17.76 5 4 2 2.16 8.93 0 0 1 true +small molecule DB03859 1-Thio-Beta-D-Glucopyranose -1.4 -0.5 6.26e+01 g/l 196.221 90.15 42.14 18.29 1 5 5 8.64 -3 0 1 1 true +small molecule DB03860 N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide 7.88 -6.6 1.43e-04 g/l 525.8054 60.77 157.62 66.31 14 3 2 10.32 0.29 0 4 0 +small molecule DB03861 (2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium -1.7 -0.56 5.61e+01 g/l 204.2236 101.82 47.63 20.65 2 5 5 12.39 7.25 1 1 1 true +small molecule DB03862 Tetrahydrooxazine -1.9 0.72 7.83e+02 g/l 149.1451 81.95 42.58 13.86 1 5 4 12.94 4.06 0 1 1 true +small molecule DB03863 2-O-Methyl Fucose -1.6 0.61 7.23e+02 g/l 178.1831 79.15 39.13 17.16 1 5 3 11.33 -3.6 0 1 1 true +small molecule DB03864 Monothioglycerol -0.29 -0.43 4.05e+01 g/l 108.159 40.46 26.7 10.98 2 2 3 9.92 -2.9 0 0 1 true +small molecule DB03865 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine 2.08 -6.1 2.97e-04 g/l 362.832 87.63 116.55 39.76 3 2 4 9.27 10.06 1 4 1 true +small molecule DB03866 Prostaglandin G2 4.31 -4.2 2.64e-02 g/l 368.4645 85.22 99.39 40.85 13 6 2 4.36 -4.2 -1 2 1 true +small molecule DB03867 Meta-Nitro-Tyrosine -2.1 -2.2 1.49e+00 g/l 226.1861 129.37 54.42 20.52 4 6 3 0.96 9.48 -1 1 1 true +small molecule DB03868 3-Dehydroquinic Acid -2 0.57 7.02e+02 g/l 190.1507 115.06 38.7 16.31 1 6 4 3.3 -3.3 -1 1 1 true +small molecule DB03869 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine -1.6 -1.8 6.31e+00 g/l 433.397 238.03 93.69 38.79 6 13 6 2.71 6.25 -1 3 0 +small molecule DB03870 Ara-Alpha(1,3)-Xyl -2.9 0.36 6.43e+02 g/l 282.2445 149.07 56.41 25.68 3 9 6 11.27 -3 0 2 1 +small molecule DB03871 Lambda-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) 2.64 480.51 37.54 120.37 42.28 1 1 0 4.27 2 7 1 true +small molecule DB03872 2,3-Dideoxyfucose -0.58 0.73 7.07e+02 g/l 132.1577 49.69 32.08 13.71 0 3 2 12.45 -3.2 0 1 1 true +small molecule DB03873 N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid 4.79 -5.8 5.99e-04 g/l 349.4229 66.4 105.49 38.72 3 3 2 3.69 -4 -1 3 1 true +small molecule DB03874 (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine 8 -5.7 8.91e-04 g/l 413.7219 3.24 143.67 56.36 16 1 0 9.86 1 0 0 +small molecule DB03875 Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) 9.78 873.1 48.54 250.4 91.99 10 7 1 16.13 7.06 2 12 0 +small molecule DB03876 Thieno[2,3-B]Pyridine-2-Carboxamidine -0.69 -2.8 3.28e-01 g/l 178.234 64.5 59.45 18.24 1 2 2 8.48 1 2 1 true +small molecule DB03877 AL4623 -0.8 -2.5 1.10e+00 g/l 369.481 118.8 82.33 36.08 6 6 2 8.19 6.78 0 2 1 true +small molecule DB03878 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide 2.81 -4.6 8.73e-03 g/l 382.4179 92.69 112.18 40.66 5 6 2 12.01 4.34 0 4 1 true +small molecule DB03879 Alpha-L-Methyl-Fucose -1.6 0.66 8.12e+02 g/l 178.1831 79.15 39.13 17.36 1 5 3 12.23 -3.6 0 1 1 true +small molecule DB03880 Batimastat 3.23 -5.4 1.73e-03 g/l 477.64 107.53 127.3 49.79 12 4 4 8.86 -0.57 0 2 1 true +small molecule DB03881 MT-Immucillin-H -1 -2.7 6.22e-01 g/l 296.345 115.71 83.76 30.17 3 5 4 7.86 8.56 1 3 1 true +small molecule DB03882 5-Alpha-Androstane-3-Beta,17beta-Diol 3.56 -4.2 1.93e-02 g/l 292.4562 40.46 84.63 35.52 0 2 2 18.3 -0.76 0 4 1 true +small molecule DB03883 Carboxyethyllumazine -2.2 -2.1 3.35e+00 g/l 386.3141 209.09 94.32 35.54 8 10 7 3.73 -3 -1 2 0 +small molecule DB03884 3-Phenylpyruvic Acid 1.3 -2.2 9.32e-01 g/l 164.158 54.37 42.71 15.75 3 3 1 3.33 -9.8 -1 1 1 true +small molecule DB03885 1-Menaphthyl Glutathione Conjugate -0.98 -4.6 1.04e-02 g/l 447.505 158.82 114.88 46.07 12 7 5 1.81 9.31 -1 2 1 true +small molecule DB03886 Biopterin -1.1 -1.8 3.71e+00 g/l 237.2153 133.72 58.57 22.41 2 7 4 9.99 1.05 0 2 1 true +small molecule DB03887 Alpha-Adenosine Monophosphate -3.1 -2 3.34e+00 g/l 347.2212 186.07 75.69 29.38 4 10 5 -1.9 6.29 -2 3 1 true +small molecule DB03888 Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine 6.32 -5.4 1.82e-03 g/l 456.419 30.29 136.03 49.91 11 3 0 9.42 1 3 0 +small molecule DB03889 S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione -1.6 -3 4.97e-01 g/l 523.356 202.52 122.92 45.98 13 10 7 1.77 9.31 -1 1 0 +small molecule DB03890 N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide 1.65 -3 4.07e-01 g/l 399.548 86.79 107.04 43.62 7 5 1 10.36 7.78 1 2 1 true +small molecule DB03891 1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide 2.07 -5.2 4.06e-03 g/l 584.6639 175.99 153.29 61.99 16 5 6 9.26 0 2 0 +small molecule DB03892 5-N-Allyl-Arginine -0.37 -1.5 8.62e+00 g/l 215.2728 115.34 68.78 23.58 7 5 5 2.34 12.01 1 0 1 true +small molecule DB03893 Thionicotinamide-Adenine-Dinucleotide -1 -3 7.03e-01 g/l 679.491 304.02 148.87 59.71 11 14 7 1.86 5 -1 5 0 +small molecule DB03894 N-Propargyl-1(S)-Aminoindan 2.26 -3.8 2.49e-02 g/l 171.2383 12.03 54.47 20.14 2 1 1 8.69 1 2 1 true +small molecule DB03895 Malachite Green 0.25 -5.4 1.38e-03 g/l 329.458 6.25 131.58 39.5 3 1 0 4.52 1 3 1 true +small molecule DB03896 Triphospate -1.9 257.955 170.82 36.4 14.67 4 8 5 0.89 -3 0 1 true +small molecule DB03897 Hydroxyphenyl Propionic Acid 1.15 -1.8 2.71e+00 g/l 166.1739 57.53 43.95 16.97 3 3 2 4.21 -6 -1 1 1 true +small molecule DB03898 3-Chloro-4-Hydroxyphenylglycine -1.8 -2 2.01e+00 g/l 201.607 83.55 47.15 18.36 2 4 3 1.28 8.85 0 1 1 true +small molecule DB03899 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine 3.02 -3.6 7.06e-02 g/l 311.3815 78.85 91 34.56 6 5 1 18.6 5.07 0 3 1 true +small molecule DB03900 2-Methyl-2-Propanol 0.7 0.32 1.54e+02 g/l 74.1216 20.23 22.07 8.94 0 1 1 18.09 -1.4 0 0 1 true +small molecule DB03901 5-Oxo-Pyrrolidine-2-Carbaldehyde -0.99 -0.09 9.23e+01 g/l 113.1146 46.17 27.16 10.71 1 2 1 11.75 -1.6 0 1 1 true +small molecule DB03902 Oxalic Acid -0.51 -0.14 6.57e+01 g/l 90.0349 74.6 14.44 6.23 1 4 2 1.36 -2 0 1 true +small molecule DB03903 Tmr 3.97 -4.4 1.99e-02 g/l 483.5152 90.39 150.85 52.5 5 7 1 3.72 7.42 0 5 1 true +small molecule DB03904 Urea -1.8 0.84 4.12e+02 g/l 60.0553 69.11 13.14 5.1 0 1 2 15.73 -2.4 0 0 1 true -2.11 0.1 (at 21 °C) +small molecule DB03905 Succinamide-Coa -0.98 -2.4 3.52e+00 g/l 850.5565 412.96 178.55 75.54 22 19 11 0.83 4.99 -5 3 0 +small molecule DB03906 2-Phenylheme 0.38 -6 7.17e-04 g/l 692.583 92.22 194.91 77.87 9 4 2 3.53 0 9 1 +small molecule DB03907 N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide 1.98 -2.7 9.97e-01 g/l 474.4042 245.38 116.69 45.12 6 0 0 8.01 4.99 0 4 0 +small molecule DB03908 Inhibitor Bea322 2.5 -4 5.70e-02 g/l 642.7828 175.32 172.09 69.71 19 8 6 11.69 -3.7 0 2 0 +small molecule DB03909 Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate -1.1 -2.1 4.45e+00 g/l 505.2082 269.9 98.17 39.51 8 14 7 1.38 5 -3 3 0 +small molecule DB03910 S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea 1.31 -4.1 2.07e-02 g/l 282.428 99.74 102.73 30.85 8 4 4 10.89 2 1 1 true +small molecule DB03911 L-Xylopyranose -2.6 0.91 1.22e+03 g/l 150.1299 90.15 29.96 13.29 0 5 4 11.31 -3.5 0 1 1 true +small molecule DB03912 4'-Phosphopantetheine -0.71 -3 3.75e-01 g/l 358.348 145.19 81.58 34.34 10 6 6 1.79 -1.5 -2 0 1 +small molecule DB03913 Coenzyme F420 -0.97 -3.4 2.89e-01 g/l 773.5926 368.55 170.88 70.68 20 18 11 1.78 -6 -4 3 0 +small molecule DB03914 [2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde 0.99 -3.4 1.21e-01 g/l 325.3419 108.88 88.56 34.11 5 6 2 13.52 7.36 1 3 1 true +small molecule DB03915 2-Amino-3-Ketobutyric Acid -2.6 0.25 2.06e+02 g/l 117.1033 80.39 25.53 10.47 2 4 2 1.87 7.25 0 0 1 true +small molecule DB03916 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine 2.95 -4 4.47e-02 g/l 423.942 83.2 122.35 46.71 6 7 2 13.29 9.38 1 4 1 true +small molecule DB03917 N-Ethyl Retinamide 6.05 -5 3.32e-03 g/l 327.5035 29.1 109.26 41.36 6 1 1 16.31 1.9 0 1 1 true +small molecule DB03918 6s-5,6,7,8-Tetrahydrobiopterin -1.8 -2.1 2.03e+00 g/l 241.2471 132 68.63 23.72 2 7 6 11.12 4.61 0 2 1 +small molecule DB03919 Ethyl-Carbamic Acid Methyl Ester -0.1 0.43 2.79e+02 g/l 103.1198 38.33 25.73 10.72 2 1 1 15.12 0 0 1 true +small molecule DB03920 N-Methyl-Alpha-Beta-Dehydroalanine 0.28 -0.01 9.99e+01 g/l 101.1039 49.33 25.69 9.69 2 3 2 4.7 2.36 -1 0 1 true +small molecule DB03921 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline 3.38 -4 2.73e-02 g/l 272.304 54.46 81.04 28.69 2 3 1 14.33 3.71 0 4 1 true +small molecule DB03923 Feruloyl Coenzyme A 0.25 -2.5 2.83e+00 g/l 959.702 413.32 213.05 87.65 23 20 11 0.83 4.95 -4 4 0 +small molecule DB03924 5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone 2.44 -2.9 3.71e-01 g/l 270.2402 126.64 74.51 25.98 0 6 4 9.65 3.33 0 3 1 true +small molecule DB03925 ONO-6818 1.85 -3.6 1.13e-01 g/l 454.5221 146.94 123.81 46.75 8 7 3 12.1 0.3 0 3 1 true +small molecule DB03926 5-Alpha-Androstane-3-Beta,17-Alpha-Diol 3.56 -4.2 1.93e-02 g/l 292.4562 40.46 84.63 35.44 0 2 2 18.3 -0.76 0 4 1 true +small molecule DB03927 Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine -1.5 -1.9 4.22e+00 g/l 303.3116 163.27 92.72 30.06 10 6 4 3.28 8.14 -1 0 1 true +small molecule DB03928 Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol 2.1 -3 2.67e-01 g/l 270.692 76.22 75.35 25.15 4 4 1 3.83 -2 -1 2 1 true +small molecule DB03929 D-Serine -3.4 0.66 4.80e+02 g/l 105.0926 83.55 22.04 9.39 2 4 3 2.03 8.93 0 0 1 true +small molecule DB03930 4-Methyl-Pyrroline-5-Carboxylic Acid -0.09 0.02 1.32e+02 g/l 127.1412 49.33 32.63 12.64 1 3 2 1.8 10.33 0 1 1 true +small molecule DB03931 Diguanosine-5'-Triphosphate -0.77 -2.2 4.84e+00 g/l 788.4059 418.8 158.08 63.12 12 20 11 0.73 1.82 -3 6 0 +small molecule DB03932 LFA703 5.51 -5.6 1.52e-03 g/l 603.7881 96.3 174.37 69.88 11 5 2 14.62 -1.5 0 5 0 +small molecule DB03933 C-1027 Aromatized Chromophore 2.51 -5 9.27e-03 g/l 847.283 219.42 229.14 86.16 7 12 5 8.95 8.51 2 8 0 +small molecule DB03934 Protoporphyrin Ix Containing Zn 0.28 -5.6 1.79e-03 g/l 626.051 92.22 169.77 69.1 8 4 2 3.27 0 8 1 +small molecule DB03935 1,4-Dideoxy-O2-Sulfo-Glucuronic Acid -1.9 -0.64 5.52e+01 g/l 242.204 130.36 43.66 20.16 3 7 3 -2 -3.3 -2 1 1 true +small molecule DB03936 1-Deoxy-Ribofuranose-5'-Phosphate -2.1 -0.74 3.86e+01 g/l 214.1104 116.45 39.8 17.37 3 6 4 1.23 -3.5 -2 1 1 true +small molecule DB03937 Erythose-4-Phosphate -1.9 -0.93 2.37e+01 g/l 200.0838 124.29 36.29 15.22 5 6 4 1.48 -3.6 -2 0 1 true +small molecule DB03938 Deacetoxycephalosporin-C -2.3 -2.1 2.51e+00 g/l 357.382 150.03 84.5 35.01 7 7 4 1.84 9.23 -1 2 1 true +small molecule DB03939 4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One -1.8 -0.23 6.77e+01 g/l 114.1026 61.36 26.84 10 0 2 3 11.06 -3.5 0 1 1 true +small molecule DB03940 Oxamic Acid -1.4 0.08 1.08e+02 g/l 89.0501 80.39 16.26 6.65 1 3 2 2.49 -6.2 -1 0 1 true +small molecule DB03941 Heptanyl-P-Phenol 5.01 -4.2 1.14e-02 g/l 192.2973 20.23 60.69 24.33 6 1 1 10.31 -5.4 0 1 1 true +small molecule DB03942 Carboxylic PRPP -0.83 -1.5 1.31e+01 g/l 388.0968 220.51 66.32 28.55 7 10 7 1.45 -3.3 -4 1 0 +small molecule DB03943 D-Asparagine -3.4 0.1 1.68e+02 g/l 132.1179 106.41 28.35 11.77 3 4 3 2 8.43 0 0 1 true +small molecule DB03944 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One 3.61 -4.3 1.97e-02 g/l 425.501 80.23 116.87 45.89 4 5 1 11.36 0.62 0 4 1 true +small molecule DB03945 Phosphocholine -2.4 -1.7 4.36e+00 g/l 184.1507 66.76 53.07 17.23 4 3 2 1.15 -1 0 1 true +small molecule DB03946 3,4-Dihydroxybenzoic Acid 1.32 -1.1 1.24e+01 g/l 154.1201 77.76 37.28 13.85 1 4 3 4.16 -6.3 -1 1 1 true 0.86 4.26 (at 25 °C) +small molecule DB03947 D-Xylulose -2.2 0.65 6.78e+02 g/l 150.1299 97.99 31.6 13.58 4 5 4 10.57 -3 0 0 1 true +small molecule DB03948 6-Chloropurine Riboside, 5'-Monophosphate -0.89 -2.3 1.87e+00 g/l 367.66 161.3 74.49 30.95 4 8 5 1.16 2.09 -2 3 1 true +small molecule DB03949 (2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr 3.62 -5.6 1.35e-03 g/l 492.587 115.73 135.4 50.69 11 5 5 3.74 -4.1 -1 3 1 true +small molecule DB03950 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide 2.71 -4 4.11e-02 g/l 371.453 94.19 101.55 39.72 6 3 2 9.95 -0.47 0 3 1 true +small molecule DB03951 16g -2 -1.2 1.76e+01 g/l 301.1877 165.78 57.9 25.76 4 8 6 1.23 -0.79 -2 1 1 +small molecule DB03952 9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine -0.34 -1.5 8.73e+00 g/l 280.2798 113.52 67.19 27.58 2 7 3 12.45 4.22 0 3 1 true +small molecule DB03953 L-Thiocitrulline -2.1 -2 2.00e+00 g/l 191.251 101.7 48.1 19.68 5 5 4 1.59 15 0 0 1 true +small molecule DB03955 1,5-Dideoxy-1,5-Imino-D-Mannitol -2.2 0.5 5.11e+02 g/l 163.1717 92.95 36.57 15.86 1 5 5 12.91 8.06 1 1 1 true +small molecule DB03956 D-Myo-Inositol-2,4,5-Trisphosphate -0.86 -1.4 1.48e+01 g/l 420.0956 260.97 68.39 29.6 6 12 9 0.54 -3.7 -6 1 0 +small molecule DB03957 SP2456 3.5 -4.9 7.38e-03 g/l 533.473 137.09 150.75 56.1 7 7 4 12.72 11.42 1 4 1 +small molecule DB03958 7-methyl-guanosine-5'-triphosphate-5'-guanosine -1.2 -2.3 4.36e+00 g/l 803.4404 409.79 163.27 66.92 12 19 11 0.8 3.55 -2 6 0 +small molecule DB03959 N,O6-Disulfo-Glucosamine -2.6 -1.5 1.10e+01 g/l 339.298 199.92 57.86 27.49 4 10 6 -2.3 -3.5 -2 1 1 +small molecule DB03960 Cp-Coeleneterazine 3.46 -3.9 5.73e-02 g/l 449.499 114.62 122.19 48.54 6 7 4 9.2 4.3 0 5 1 true +small molecule DB03961 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate -0.81 -1.1 2.14e+01 g/l 278.0909 142.75 49.08 20.69 1 6 4 1.83 -3.1 -2 1 1 true +small molecule DB03962 Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate -0.4 -2.3 4.28e+00 g/l 822.301 367.62 159.37 65.19 13 17 8 0.65 4.07 -3 5 0 +small molecule DB03963 S-(Dimethylarsenic)Cysteine -2.1 -1.5 7.58e+00 g/l 225.141 63.32 39 18.85 4 3 2 1.95 9.14 0 0 1 true +small molecule DB03964 4-Hydroxy-Aconitate Ion -0.54 -0.79 3.95e+01 g/l 187.0838 140.62 69.08 13.73 4 7 1 1.89 -4.2 -3 0 1 true +small molecule DB03966 Clorobiocin 5 -5.3 3.28e-03 g/l 696.12 182.97 177.72 71.7 10 10 4 6.51 3.27 -1 5 1 +small molecule DB03967 Dodecyl Sulfate 1.77 -4.4 1.13e-02 g/l 266.397 63.6 68.93 31.5 12 3 1 -1.5 -1 0 1 true +small molecule DB03968 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine 0.51 0.4 3.17e+02 g/l 127.1842 20.31 36.21 14.35 0 1 0 -0.66 0 1 1 true +small molecule DB03969 3-Acetyl Pyridine Adenine Dinucleotide -0.92 -2.5 2.11e+00 g/l 662.437 295.07 142.2 58.08 11 15 6 1.86 5 -1 5 0 +small molecule DB03970 (6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid 1.9 -2.6 8.10e-01 g/l 363.411 104.26 100.59 35.31 3 6 2 2.66 5.15 -2 4 1 true +small molecule DB03971 Acarbose Derived Hexasaccharide -2.7 -0.98 1.01e+02 g/l 969.886 479.47 202.43 93.77 15 29 20 11.18 7.33 1 6 0 +small molecule DB03972 2-Amino-4h-1,3-Benzoxathiin-4-Ol -0.07 -1.2 1.25e+01 g/l 183.228 55.48 47.57 17.95 0 3 2 12.87 5.98 0 2 1 true +small molecule DB03973 3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate -1.6 -2 4.20e+00 g/l 440.2998 229.43 101.63 38.94 10 10 8 1.76 -3 -2 2 0 +small molecule DB03974 L-Homoarginine -2.7 -2.5 6.91e-01 g/l 189.2355 126.84 69.82 20.48 6 5 5 2.49 12.3 1 0 1 true +small molecule DB03975 Mercuribenzoic Acid 0.56 -0.83 4.77e+01 g/l 321.7 37.3 32.73 13.92 1 2 1 4.02 -1 1 1 true +small molecule DB03976 Phosphorylisopropane -0.13 -0.68 2.96e+01 g/l 140.0749 66.76 28.3 11.61 2 3 2 1.78 -2 0 1 true +small molecule DB03977 N-Trimethyllysine -3 -3 2.33e-01 g/l 189.2752 63.32 63.79 21.97 6 3 2 2.41 9.53 1 0 1 true +small molecule DB03978 Tyrosinal -0.08 -1.8 2.77e+00 g/l 165.1891 63.32 46.17 17.22 3 3 2 9.51 7.68 1 1 1 true +small molecule DB03979 1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol 7.7 -6.8 1.27e-04 g/l 734.9806 148.82 198 88.62 39 6 3 1.89 -3 -1 1 0 +small molecule DB03980 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole 3.13 -3.7 6.18e-02 g/l 309.3408 69.62 86.78 31.63 4 4 1 16.38 4.8 0 4 1 true +small molecule DB03981 1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid -1.8 -0.86 3.32e+01 g/l 240.188 130.36 45.11 19.36 3 7 3 -2.1 -3.4 -2 1 1 true +small molecule DB03982 Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid 3.06 -4.6 8.42e-03 g/l 335.3102 94.91 89.32 32.19 4 5 2 2.52 -6.7 -2 3 1 true +small molecule DB03983 (Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V) -0.41 -2.1 3.93e+00 g/l 554.35 201.67 106.61 42.64 3 11 7 1.2 3.84 -2 4 0 +small molecule DB03984 Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide 1.94 -5 4.94e-03 g/l 455.57 87.74 125.52 48.79 10 4 2 12.68 -2 0 3 1 true +small molecule DB03985 R-azabisabolene 0.38 -5 2.28e-03 g/l 208.3629 4.44 81.29 27.21 4 0 1 10.62 1 1 1 true +small molecule DB03986 6-Methyl-Formycin A -1.1 -2.1 2.28e+00 g/l 281.2679 139.54 67.98 27.34 2 8 4 12.57 1.31 0 3 1 true +small molecule DB03987 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine 2.16 -3 3.38e-01 g/l 340.3797 112.41 99.84 35.13 5 8 2 16.08 4.3 0 3 1 true +small molecule DB03988 2,6-Diamino-Hexanoic Acid Amide -2.6 -1.2 1.04e+01 g/l 146.2107 96.75 50.92 16.72 5 2 3 16.63 10.21 2 0 1 true +small molecule DB03989 D-Allopyranose -2.6 0.64 7.82e+02 g/l 180.1559 110.38 35.92 16.3 1 6 5 11.3 -3 0 1 1 true +small molecule DB03990 4'-Nitrophenyl-3i-Thiolaminaritrioside -1.7 -1.1 4.83e+01 g/l 641.596 294.27 138.69 59.48 10 17 10 11.97 -3 0 4 0 +small molecule DB03991 2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid -2.2 -0.65 6.52e+01 g/l 291.2546 156.55 64.11 27.09 5 8 6 3.52 -0.41 -1 1 1 +small molecule DB03992 3-(Benzoylamino)-L-Alanine -0.76 -1.9 2.95e+00 g/l 208.2139 92.42 53.81 21.04 4 4 3 1.91 8.5 0 1 1 true +small molecule DB03993 4-Methyl Valeric Acid 1.72 -0.96 1.29e+01 g/l 116.1583 37.3 31.02 13.06 3 2 1 5.09 -1 0 1 true +small molecule DB03994 Ethanolamine -1.5 1.14 8.49e+02 g/l 61.0831 46.25 16.21 6.63 1 2 2 15.61 9.55 1 0 1 true -1.31 9.5 +small molecule DB03995 Cyclo-Hepta-Amylose -2.3 -0.1 9.10e+02 g/l 1134.9842 554.05 226.89 106.32 7 35 21 11.51 -3.7 0 8 0 +small molecule DB03996 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol 3.19 -4 3.22e-02 g/l 314.766 52.9 85.49 32.24 2 3 1 9.4 0.35 0 3 1 true +small molecule DB03997 Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester -1.7 -0.89 2.85e+01 g/l 220.143 118.56 47.87 18.97 5 6 3 1.54 9.59 -1 1 1 true +small molecule DB03998 [2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde 0.23 -2.9 3.30e-01 g/l 259.2606 95.99 70.5 26.49 4 5 2 9.24 7.59 1 2 1 true +small molecule DB03999 Butylphosphonate 0.32 -0.62 3.34e+01 g/l 138.1021 57.53 31.18 12.85 3 3 2 1.81 -1 0 1 true +small molecule DB04000 Bromo-Willardiine -0.8 -1.9 3.41e+00 g/l 278.06 112.73 52.26 21 3 5 3 1.01 8.64 0 1 1 true +small molecule DB04001 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid 0.67 -3.2 1.60e-01 g/l 248.1916 119.49 61.06 22.79 3 5 4 2.39 -6.9 -2 2 1 true +small molecule DB04002 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide 0.85 -3.7 6.04e-02 g/l 317.428 101.29 81.84 33.89 8 4 4 9.48 8.02 1 1 1 true +small molecule DB04003 (4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid 1.63 -5.6 1.45e-03 g/l 619.5999 214.58 155.33 62.57 14 10 6 1.6 -1.2 -3 3 0 +small molecule DB04004 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One 0.01 -2.8 4.75e-01 g/l 293.388 96.74 86.61 32.13 5 5 3 11.4 8.96 1 2 1 true +small molecule DB04005 Uridine 5'-Triphosphate -0.07 -1.8 8.37e+00 g/l 484.1411 258.92 85.18 35.1 8 12 7 0.9 -3.7 -3 2 0 +small molecule DB04006 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone 3.91 -5.2 2.14e-03 g/l 377.3436 77.46 102.41 36.31 4 4 1 18.86 4.64 0 4 1 true +small molecule DB04007 Bromo-WR99210 1.9 -4 4.12e-02 g/l 370.245 98.46 87.53 34.96 6 7 2 20 7.63 1 2 1 true +small molecule DB04008 Bis(5-Amidino-Benzimidazolyl)Methane Zinc 0.79 -3.1 2.94e-01 g/l 395.756 143.34 115.78 37.59 4 7 4 11.08 2 4 1 true +small molecule DB04009 Dimethyl Propionate Ester Heme 4.38 -3.4 2.35e-01 g/l 644.54 72.32 179.31 74.18 10 2 0 -6.7 0 8 0 +small molecule DB04010 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide 2.04 -3.4 1.00e-01 g/l 267.2826 81 85.61 28.62 3 3 2 10.33 4.07 0 3 1 true +small molecule DB04011 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole 4.72 -4.3 2.50e-02 g/l 451.5661 67.08 158.99 54.88 4 5 2 11.3 7.87 1 6 1 true +small molecule DB04012 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine 1.29 -3.8 6.55e-02 g/l 414.539 103.78 105.21 41.57 6 5 2 3.37 -4.9 -1 2 1 true +small molecule DB04013 1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide -2.4 -0.34 1.29e+02 g/l 280.2319 171.57 56.81 24.82 4 7 6 11.95 -3 0 1 1 +small molecule DB04014 Alsterpaullone 3.07 -4.1 2.37e-02 g/l 293.2768 90.71 83.01 29.68 1 3 2 12.45 -5.1 0 4 1 true +small molecule DB04015 Methionine Phosphinate -1.3 -0.76 2.97e+01 g/l 169.182 63.32 39.91 16.34 4 3 2 0.25 9.84 0 0 1 true +small molecule DB04016 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid 4.49 -6.7 1.33e-04 g/l 670.6895 115.22 190.42 70.01 7 6 2 1.56 0.22 -1 7 0 +small molecule DB04017 N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine 3.71 -4.3 1.40e-02 g/l 272.17 12.47 72.6 28.35 6 2 0 8.4 1 1 1 true +small molecule DB04018 S-Isopropyl-Isothiourea 0.62 -1.6 3.18e+00 g/l 118.201 49.87 44.25 12.85 2 2 2 10.56 1 0 1 true +small molecule DB04020 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol 4.83 -5 4.71e-03 g/l 485.045 86.2 140.67 53.4 10 7 3 10.26 8.66 1 4 1 +small molecule DB04021 MF268 2.88 -3.2 1.85e-01 g/l 270.4109 41.57 78.72 33.44 9 3 1 16.36 8.36 1 1 1 true +small molecule DB04022 Guanosine-5',3'-Tetraphosphate -0.29 -1.9 8.42e+00 g/l 603.1603 341.34 108.11 44.27 10 16 9 1.1 1.63 -5 3 0 +small molecule DB04023 Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester -1.6 -1.9 7.60e+00 g/l 619.3246 344.5 118.38 49.83 9 17 10 1.9 1.3 -3 4 0 +small molecule DB04024 N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine -1.9 -1.6 9.74e+00 g/l 353.3339 194.66 83.69 33.61 5 10 6 12.17 7.85 1 3 1 +small molecule DB04026 Pseudotropine 0.86 0.66 6.45e+02 g/l 141.2108 23.47 40.59 16.04 0 2 1 15.16 9.7 1 2 1 true +small molecule DB04027 D-Arginine -0.59 -0.91 2.57e+01 g/l 175.2089 126.96 54.72 18.39 5 5 5 2.41 12.41 1 0 1 true +small molecule DB04028 Tyvelose -1.7 0.76 8.48e+02 g/l 148.1571 69.92 33.28 14.5 0 4 3 11.43 -3.2 0 1 1 true +small molecule DB04029 Phenylalanine Amide -0.1 -1.8 2.77e+00 g/l 164.2044 69.11 46.94 17.58 3 2 2 16.34 8.02 1 1 1 true +small molecule DB04030 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole 4.33 -4.6 9.82e-03 g/l 398.4538 65.7 117.29 43.58 3 3 2 8.45 -0.61 0 5 1 true +small molecule DB04031 Serine Vanadate -2.5 -0.92 3.25e+01 g/l 220.0317 161.96 27.72 15.65 4 8 3 1.25 7.68 0 0 1 true +small molecule DB04032 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide 4.03 -5.5 1.43e-03 g/l 483.666 78.51 136.64 55.06 8 4 2 9.91 4.63 0 5 1 true +small molecule DB04033 Z-Ala Prolinal 0.97 -2.5 8.97e-01 g/l 320.3404 95.94 81.16 32.82 6 4 2 3.63 -4.4 -1 2 1 true +small molecule DB04034 Ribulose-5-Phosphate -1.8 -0.95 2.61e+01 g/l 230.1098 144.52 42.47 18.05 6 7 5 1.48 -3.3 -2 0 1 true +small molecule DB04035 Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate 0.16 -3.5 1.15e-01 g/l 330.125 167.36 71.43 31.59 7 9 5 3.07 4.13 -1 1 1 true +small molecule DB04036 Coenzyme a Persulfide -0.43 -2.3 4.26e+00 g/l 799.599 346.56 168.51 70.15 19 16 10 0.83 4.95 -4 3 0 +small molecule DB04037 N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine 4.26 -3.8 5.63e-02 g/l 334.203 57.7 91.22 32.79 5 4 1 8.5 -1.3 0 3 1 +small molecule DB04038 Ergosterol 7.39 -6.4 1.56e-04 g/l 396.6484 20.23 127.13 49.84 4 1 1 18.27 -1.4 0 4 1 +small molecule DB04039 3-Oxo-Pentadecanoic Acid 5.06 -5.1 2.11e-03 g/l 256.381 54.37 73.18 31.76 13 3 1 4.44 -7.5 -1 0 0 +small molecule DB04040 N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide -1.2 -1.9 7.43e+00 g/l 556.5628 199.24 135.34 55.73 10 13 5 12.18 6.51 0 4 0 +small molecule DB04041 Nitrocefin Acyl-Serine 2.47 -5.4 2.76e-03 g/l 619.58 265.35 171.23 57.23 14 12 3 1.72 8.6 -1 3 0 +small molecule DB04042 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol 2.97 -3.9 8.73e-02 g/l 664.765 149.23 175.47 68.87 13 10 4 11.66 -2.8 0 5 0 +small molecule DB04043 Carboxymycobactin T 2.42 -3.5 2.40e-01 g/l 787.635 203.53 181.09 76.78 8 13 4 4.86 6.12 -1 6 0 +small molecule DB04044 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid 3.09 -5.3 2.35e-03 g/l 422.3445 158.75 109.67 40.08 7 7 3 2.84 -4.1 -2 3 1 true +small molecule DB04045 Methylmalonyl-Coenzyme A -0.6 -2.4 3.57e+00 g/l 867.607 400.93 183.13 76.54 22 19 10 0.82 4.97 -5 3 0 +small molecule DB04046 Methyl beta-galactoside -2.5 0.65 8.62e+02 g/l 194.1825 99.38 40.67 18.38 2 6 4 12.21 -3 0 1 1 true +small molecule DB04047 [Pterin-6-Yl Methanyl]-Phosphonophosphate -1.1 -1.8 5.52e+00 g/l 353.1226 206.55 69.86 26.76 5 10 5 1.81 0.77 -2 2 1 true +small molecule DB04048 N-Carbamoyl-Alanine -1.2 -0.35 5.90e+01 g/l 132.1179 92.42 28.62 11.87 2 3 3 3.77 -2.6 -1 0 1 true +small molecule DB04049 Coelenteramide 4.34 -5.2 2.77e-03 g/l 411.4525 95.34 119.68 43.98 6 5 3 9.18 -0.26 0 4 1 true +small molecule DB04050 N-Propyl Isocyanide 1.62 -2 1.24e+00 g/l 69.1051 4.36 30.78 8.23 1 0 0 16.22 1 0 1 true +small molecule DB04051 5-Phenylvaleric Acid 2.81 -2.9 2.04e-01 g/l 178.2277 37.3 51.17 20.11 5 2 1 4.94 -1 1 1 true +small molecule DB04052 3,4-Dimethylphenol 2.41 -1.4 5.45e+00 g/l 122.1644 20.23 38.12 13.91 0 1 1 10.47 -5.4 0 1 1 true +small molecule DB04053 Hypophosphite -0.59 62.9726 40.13 8.09 3.24 0 2 0 -4.1 -1 0 1 true +small molecule DB04054 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine 3.66 -4 3.83e-02 g/l 359.398 88.08 98.32 37.19 7 6 1 17.67 0.97 0 3 1 true +small molecule DB04055 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium 1.67 -5.6 1.19e-03 g/l 406.837 104.78 105.17 39.98 6 5 2 2.24 -7.1 -1 2 1 true +small molecule DB04056 6-Aminobenzoic Acid 0.78 -1.3 6.81e+00 g/l 137.136 63.32 38.01 13.29 1 3 2 4.89 1.95 -1 1 1 true +small molecule DB04057 Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor -1 -3.9 1.13e-01 g/l 815.6374 381.74 190.5 74.68 16 18 10 1.21 4.33 -4 5 0 +small molecule DB04058 D-[(Amino)Carbonyl]Phenylalanine 0.65 -2 1.84e+00 g/l 208.2139 92.42 53.24 20.46 4 3 3 3.96 -2.6 -1 1 1 true +small molecule DB04059 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide 1.8 -3.8 4.00e-02 g/l 263.2972 87.68 89.28 28.37 3 5 3 12.72 11.25 1 3 1 true +small molecule DB04060 (5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate -1.2 -1.9 4.26e+00 g/l 305.221 125.32 68.57 27.46 4 6 4 1.24 -2.6 -2 2 1 true +small molecule DB04061 Alpha-Amino-2-Indanacetic Acid -1.3 -2 1.90e+00 g/l 191.2264 63.32 52.83 20.4 2 3 2 2.4 9.56 0 2 1 true +small molecule DB04062 Beta-D-Fucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.28 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB04063 2-Methylleucine -1.4 -0.69 2.98e+01 g/l 145.1995 63.32 38.88 16.02 3 3 2 2.81 9.76 0 0 1 true +small molecule DB04064 Nogalaviketone 3.26 -4.2 2.33e-02 g/l 378.3317 117.97 99.55 37.71 2 6 2 6.3 -2.9 -1 4 1 true +small molecule DB04065 N-Cyclopentyl-N-Cyclobutylformamide 2.14 -1.4 6.45e+00 g/l 167.2481 20.31 47.99 19.46 2 1 0 0.93 0 2 1 true +small molecule DB04066 Para-Coumaric Acid 1.74 -2.2 1.02e+00 g/l 164.158 57.53 45.04 16.43 2 3 2 4 -6 -1 1 1 true +small molecule DB04067 4-Hydroxybenzyl Coenzyme A -0.28 -2.4 3.34e+00 g/l 873.656 366.79 194.03 79.6 21 17 10 0.83 4.95 -4 4 0 +small molecule DB04068 Fudp -0.4 -1.7 8.13e+00 g/l 390.1528 171.93 71.11 29.85 6 8 4 1.77 -4.3 -2 2 1 true +small molecule DB04069 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine 1.76 -2 1.80e+00 g/l 197.2358 51.8 61.82 21.47 0 3 1 4.88 0 3 1 true +small molecule DB04070 6-Deoxyerythronolide B 1.8 -2.5 1.12e+00 g/l 386.5228 104.06 102.94 42.94 1 5 3 14 -3 0 1 1 true +small molecule DB04071 Cpad -1.1 -2.5 2.16e+00 g/l 663.4251 331.35 141.11 57.55 11 15 8 1.86 5 -2 5 0 +small molecule DB04072 Alpha-Methylisocitric Acid -0.87 -0.14 1.49e+02 g/l 206.1501 132.13 40.43 17.34 5 7 4 3.17 -4.1 -3 0 1 true +small molecule DB04073 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide -0.3 -2.1 3.81e+00 g/l 527.568 206.8 133.23 55.69 12 12 6 12.18 10.17 2 3 0 +small molecule DB04074 Alpha-ketoisovalerate 0.49 -0.59 3.02e+01 g/l 116.1152 54.37 27.19 11.04 2 3 1 3.37 -9.7 -1 0 1 true +small molecule DB04075 N-Acetyl-L-Glutamate -0.67 -1 1.86e+01 g/l 189.1659 103.7 40.73 17.44 5 5 3 3.43 -1.2 -2 0 1 true +small molecule DB04076 Hypoxanthine -1.1 -1.5 3.94e+00 g/l 135.1035 71.53 33.07 11.43 0 4 1 7.31 -3.1 0 2 1 true -1.11 +small molecule DB04077 Glycerol -1.9 1.1 1.17e+03 g/l 92.0938 60.69 20.52 8.93 2 3 3 13.61 -3 0 0 1 true +small molecule DB04078 Isobutylbenzene 4.13 -4.2 8.71e-03 g/l 134.2182 0 44.85 16.74 2 0 0 0 1 1 true +small molecule DB04079 Heptane-1,2,3-Triol -0.26 0.15 2.10e+02 g/l 148.2001 60.69 38.66 16.74 5 3 3 13.34 -3 0 0 1 true +small molecule DB04080 RU78191 1.32 -1.6 4.84e+00 g/l 180.1574 74.6 43.66 16.55 3 4 2 2.49 -2 1 1 true +small molecule DB04081 (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide -0.59 -2.5 1.08e+00 g/l 310.413 106.33 67.71 29.35 2 5 2 8.18 7.13 1 2 1 true +small molecule DB04082 Decyloxy-Methanol 4.07 -3.5 5.47e-02 g/l 188.3071 29.46 55.59 24.87 10 2 1 13.06 -3.6 0 0 1 true +small molecule DB04083 N'-Pyridoxyl-Lysine-5'-Monophosphate -1.8 -3 3.59e-01 g/l 377.33 175.23 89.3 36.33 11 9 6 1.58 10.66 -1 1 0 +small molecule DB04084 2-Deoxy-2-Fluoro-Alpha-D-Mannose -1.9 0.15 2.57e+02 g/l 182.1469 90.15 34.23 15.55 1 5 4 11.02 -3 0 1 1 true +small molecule DB04085 1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione -0.45 -1.4 1.04e+01 g/l 236.1809 83.99 55.19 21.1 4 5 0 -4.2 0 2 1 true +small molecule DB04086 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside -0.82 -2 5.50e+00 g/l 510.3786 249.94 105.55 44.02 8 14 6 12.08 -3 0 3 0 +small molecule DB04087 Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate -1.9 -0.82 3.30e+01 g/l 216.1263 127.45 42.22 18.35 6 6 5 1.5 -2.4 -2 0 1 true +small molecule DB04088 N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester) 3.07 -5.5 2.40e-03 g/l 677.6546 218.1 172.94 68.12 19 10 5 2.31 -4 -2 3 0 +small molecule DB04089 AL5300 0.27 -2.6 9.29e-01 g/l 380.483 117.77 81.61 35.22 3 5 2 8.16 -3.6 0 3 1 true +small molecule DB04090 2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione 0.22 -0.72 4.42e+01 g/l 234.2512 60.39 64.97 23.64 3 5 1 14.87 -0.56 0 3 1 true +small molecule DB04091 Alpha-L-1-Methyl-Fucose -1.6 0.66 8.12e+02 g/l 178.1831 79.15 39.13 17.36 1 5 3 12.23 -3.6 0 1 1 true +small molecule DB04092 Apstatin -0.41 -2.4 1.92e+00 g/l 459.5386 159.06 120.17 48.31 8 6 4 12.11 8.35 1 3 1 true +small molecule DB04093 Undecanal 4.98 -4.9 2.01e-03 g/l 170.2918 17.07 53.15 22.77 9 1 0 15.56 -6.9 0 0 1 true +small molecule DB04094 4-Hydroxy-2-Butanone -0.85 0.86 6.32e+02 g/l 88.1051 37.3 22.6 9.21 2 2 1 15.8 -2.4 0 0 1 true +small molecule DB04095 9-Deazahypoxanthine -0.33 -1.6 3.74e+00 g/l 134.1155 58.64 32.67 12.06 0 3 1 8.15 -1.3 0 2 1 true +small molecule DB04096 5-Amino-5-Deoxy-Cellobiono-1,5-Lactam -2.9 0.03 3.66e+02 g/l 341.3117 192.33 70.02 31.89 4 11 9 11.98 7.03 1 2 0 +small molecule DB04097 Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose -0.97 -1.4 2.13e+01 g/l 568.2928 271.31 104.76 46.04 9 13 8 1.73 -3 -2 3 0 +small molecule DB04098 Balanol 1.84 -4.5 1.57e-02 g/l 550.5134 202.72 141.51 54.46 8 10 7 2.98 9.74 0 4 0 +small molecule DB04099 Deamido-Nad+ -0.89 -2.6 1.88e+00 g/l 665.4178 312.47 140.17 57.32 11 16 8 1.81 5 -2 5 0 +small molecule DB04100 (1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I) 1.86 -2.5 1.55e+00 g/l 450.443 6.48 112.82 28.5 0 0 0 1 4 1 +small molecule DB04101 N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide 1.56 -3.4 1.09e-01 g/l 249.292 83.29 65.65 25.36 2 6 2 10.44 2.64 0 2 1 true +small molecule DB04102 2-Amino-Adenosine -1.4 -1.4 1.00e+01 g/l 266.2566 145.33 64.85 25.54 2 8 4 13.38 8.35 1 3 1 true +small molecule DB04103 3-Methylcytosine -1.7 -1.1 1.15e+01 g/l 126.1365 58.13 33.65 12.27 0 2 2 8.52 -4.8 1 1 1 true +small molecule DB04104 3-Methyladenine -1.1 -1.9 1.81e+00 g/l 149.1533 69.62 41.5 14.48 0 4 1 17.3 3.03 0 2 1 true +small molecule DB04105 N-Heptylformamide 2.26 -1.9 1.73e+00 g/l 143.2267 29.1 42.55 17.99 6 1 1 16.88 -0.38 0 0 1 true +small molecule DB04106 Fotemustine 1.23 -1.9 4.11e+00 g/l 315.691 97.3 71.42 29.12 9 3 1 11.06 -5.4 0 0 1 true +small molecule DB04107 [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester 4.19 -4.3 2.89e-02 g/l 525.6015 140.5 159.45 58.66 12 8 3 18.16 12.52 1 5 0 +small molecule DB04108 (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide 2.55 -4.6 9.18e-03 g/l 346.487 75.35 100.55 38.96 8 3 3 12.59 8.75 1 2 1 true +small molecule DB04109 [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine -0.5 -2.8 4.00e-01 g/l 221.041 79.3 66.26 24.28 4 4 2 11.47 1 2 1 true +small molecule DB04110 2-Nitro-P-Cresol 2.29 -1.8 2.26e+00 g/l 153.1354 66.05 40.4 14.22 1 3 1 6.8 -6.6 -1 1 1 true +small molecule DB04111 Balhimycin 1.53 -3.8 2.09e-01 g/l 1447.238 527.33 345.92 139.67 13 24 18 2.99 8.81 1 10 0 +small molecule DB04112 1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide 6.11 -6.2 3.49e-04 g/l 539.749 94.09 147.14 65.76 27 4 2 1.92 -0.95 -1 0 0 +small molecule DB04113 N-Formylpiperidine 0.21 0.4 2.82e+02 g/l 113.1576 20.31 31.91 12.5 0 1 0 -0.01 0 1 1 true +small molecule DB04114 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine 5.02 -5.3 1.63e-03 g/l 298.81 38.91 88.44 33.11 1 2 1 8.07 1 4 1 true +small molecule DB04115 Berberine -0.18 -6 3.54e-04 g/l 336.3612 40.8 93.52 36.92 2 4 0 -4.4 1 5 1 true +small molecule DB04116 Allolactose -3 0.17 5.11e+02 g/l 342.2965 189.53 68.34 31.91 4 11 8 11.25 -3 0 2 0 +small molecule DB04117 4-(N,N-Dimethylamino)Cinnamoyl-Coa 0.37 -2.6 2.59e+00 g/l 940.745 366.87 217.05 88.46 23 18 9 0.83 5.12 -4 4 0 +small molecule DB04118 N-Coeleneterazine 4.45 -5.1 4.04e-03 g/l 491.5372 94.39 140.21 53.17 6 6 3 9.5 4.21 0 6 1 +small molecule DB04119 Hexatantalum Dodecabromide 11.22 2044.535 0 104.82 21.2 0 0 0 0 19 0 +small molecule DB04120 4-Methyl-1,2-Benzenediol 1.02 -0.52 3.79e+01 g/l 124.1372 40.46 35.06 12.82 0 2 2 9.55 -6.2 0 1 1 true 1.37 +small molecule DB04121 Guanosine-3'-Monophosphate-5'-Diphosphate -0.88 -1.8 9.10e+00 g/l 523.1804 294.81 97.24 39.84 8 14 8 0.7 1.36 -4 3 0 +small molecule DB04122 Beta-D-Glucose-6-Phosphate -2.1 -0.92 3.14e+01 g/l 260.1358 156.91 46.8 20.86 3 8 6 1.22 -3.6 -2 1 1 +small molecule DB04123 (P-Iodophenylacetylamino)Methylphosphinic Acid 1.55 -3.5 9.48e-02 g/l 339.0668 66.4 66.18 25.54 4 3 2 1.93 -2.8 -1 1 1 true +small molecule DB04124 Aurodox 4.23 -5.1 6.98e-03 g/l 810.9693 215.55 227.78 89.07 17 12 7 8.12 -2 0 3 0 +small molecule DB04125 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine 1.44 -4.2 2.95e-02 g/l 507.605 136.66 148.37 53.17 6 6 3 10.02 11.47 1 4 1 +small molecule DB04126 N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane 0.47 -2.1 2.42e+00 g/l 316.3932 115.73 80.99 34.67 10 5 4 4.25 -2.8 -1 0 1 true +small molecule DB04127 Beta-D-Arabinofuranose-5'-Phosphate -2.1 -0.84 3.36e+01 g/l 230.1098 136.68 40.83 18.23 3 7 5 1.22 -3.7 -2 1 1 true +small molecule DB04128 5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione -1.6 -1.7 5.52e+00 g/l 290.2301 180.58 71.41 25.85 7 8 7 9.07 -0.66 0 1 1 +small molecule DB04129 Willardiine -2.5 -0.96 2.17e+01 g/l 199.1641 112.73 44.65 17.62 3 5 3 1.78 8.46 0 1 1 true +small molecule DB04130 5-Methoxybenzimidazole 1.41 -1.4 5.60e+00 g/l 147.154 35.01 40.55 14.87 1 3 0 2.42 0 2 1 true +small molecule DB04131 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione 2.7 -3.3 2.44e-01 g/l 511.5635 136.76 135.98 54.09 4 9 4 8.95 8.26 1 5 1 +small molecule DB04132 S-Hexylglutathione -0.31 -4.3 2.00e-02 g/l 392.491 160.44 108.18 42.16 15 6 5 1.81 9.31 -1 0 1 true +small molecule DB04133 Degraded Cephaloridine 1.12 -3.9 4.11e-02 g/l 340.418 95.5 85.02 33.42 6 5 3 3.89 -0.82 -1 2 1 true +small molecule DB04135 5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine -1.3 -0.56 3.61e+01 g/l 132.0931 61.36 26.97 10.09 0 2 3 9.25 -4.1 0 1 1 true +small molecule DB04136 Lysophosphotidylserine 0.47 -4.8 7.07e-03 g/l 485.5491 168.77 120.03 53.63 23 8 5 1.51 9.38 -1 0 1 true +small molecule DB04137 Guanosine-5'-Triphosphate -0.63 -1.7 1.04e+01 g/l 523.1804 294.81 97.24 39.24 8 14 8 0.8 1.57 -3 3 0 +small molecule DB04138 2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide 2.91 -4.3 2.67e-02 g/l 512.107 179.5 104.49 39.61 11 0 0 13.48 -1.4 0 1 0 +small molecule DB04139 6-Hydroxypropylthymine -0.4 -1.5 6.20e+00 g/l 184.1925 78.43 47.2 18.37 3 3 3 10.29 -2.4 0 1 1 true +small molecule DB04140 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide 0.93 -3.3 1.95e-01 g/l 419.452 116.25 103.74 41.1 5 6 2 8.71 -2.8 0 3 1 true +small molecule DB04141 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol 0.14 -0.67 5.70e+01 g/l 264.3154 99.38 63.75 28.02 7 6 4 12.21 -3 0 1 1 true +small molecule DB04142 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide 4.45 -4.6 1.29e-02 g/l 531.215 87.82 114.33 46.39 4 4 1 5.11 -4.4 -1 3 1 +small molecule DB04143 Indole-3-Glycerol Phosphate -0.21 -1.9 3.87e+00 g/l 287.2057 123.01 66.76 25.41 5 5 5 1.49 -3.4 -2 2 1 true +small molecule DB04144 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone 5.19 -5.8 9.43e-04 g/l 567.506 66.4 154.08 60.09 6 5 1 7.82 1 5 0 +small molecule DB04145 Pyridin-3-Ylmethanol -0.13 0.46 3.12e+02 g/l 109.1259 33.12 30.72 11.23 1 2 1 14.69 4.73 0 1 1 true +small molecule DB04146 I-Coeleneterazine 4.41 -5.2 3.52e-03 g/l 567.375 94.39 137.12 53.1 6 6 3 9.5 4.21 0 5 0 +small molecule DB04147 Lauryl Dimethylamine-N-Oxide 2.23 -6.2 1.50e-04 g/l 229.402 26.88 72.71 31.08 11 1 0 4.17 0 0 1 true +small molecule DB04149 (R)-Rolipram 2.51 -3.6 6.72e-02 g/l 275.3428 47.56 76.16 30.12 4 3 1 14.28 -1.3 0 3 1 true +small molecule DB04150 Threonine Derivative 2.42 -3.6 1.58e-01 g/l 576.1222 135.96 106.53 42.71 7 6 5 2.57 -1.4 -1 1 1 +small molecule DB04151 4-Methyl-Histidine -3 -1.4 6.93e+00 g/l 169.1811 81.14 42.39 17.11 3 4 2 1.96 9.25 0 1 1 true +small molecule DB04152 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid -1.8 -1.7 4.36e+00 g/l 238.2399 101.65 60.59 23.33 3 5 3 2.05 9.48 0 2 1 true +small molecule DB04153 S-Hydroxymethyl Glutathione -3.2 -1.8 5.27e+00 g/l 337.349 179.05 75.2 32.27 11 8 6 1.79 9.31 -1 0 0 +small molecule DB04154 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide 2.99 -4.2 2.45e-02 g/l 343.3819 63.39 121.83 36.51 3 4 0 1.36 0 4 1 true +small molecule DB04155 2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose -2.1 -0.07 2.90e+02 g/l 344.2875 169.3 66.64 30.88 4 10 7 11.28 -3 0 2 1 +small molecule DB04156 Aspartate Beryllium Trifluoride -1.5 -2.9 2.72e-01 g/l 200.118 92.78 30.81 15.13 5 5 3 1.29 9.08 0 0 1 true +small molecule DB04157 N-[(Aminooxy)Carbonyl]Aniline 1.11 -1.4 5.60e+00 g/l 152.1506 64.35 42.13 14.92 2 3 2 12.65 2.6 0 1 1 true +small molecule DB04158 6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin -0.32 -1.7 1.40e+01 g/l 764.3243 406.53 160.77 60.02 13 20 10 -7 5 -4 5 0 +small molecule DB04159 Beta-Hydroxytryptophane -1.2 -1.4 9.39e+00 g/l 219.2166 96.44 55.9 21.62 3 5 3 1.94 8.76 0 2 1 true +small molecule DB04160 Diphosphate -1.4 173.9433 135.61 21.04 9.03 2 6 0 1.7 -3 0 1 true +small molecule DB04161 Propionamide -0.65 0.7 3.64e+02 g/l 73.0938 43.09 19.09 7.63 1 1 1 16.86 -1 0 0 1 true +small molecule DB04162 5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione -1.9 -1.6 7.49e+00 g/l 306.2295 196.97 74.15 26.72 7 9 7 7.01 -1.5 0 1 1 +small molecule DB04163 5-Phenylsulfanyl-2,4-Quinazolinediamine 2.74 -4.1 2.30e-02 g/l 268.337 77.82 81.14 27.92 2 4 2 16.67 6.58 0 3 1 true +small molecule DB04164 1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose -2.1 -0.27 1.64e+02 g/l 305.3242 142.64 71.75 29.99 3 8 7 12.65 7.04 1 2 1 +small molecule DB04165 Valpromide 2.38 -1.6 3.52e+00 g/l 143.2267 43.09 42.07 17.37 5 1 1 17.09 0.13 0 0 1 true +small molecule DB04166 2-Aminobenzoic Acid 0.78 -1.3 6.81e+00 g/l 137.136 63.32 38.01 13.29 1 3 2 4.89 1.95 -1 1 1 true +small molecule DB04167 N-Acetyl-L-Glutamine -2.2 -0.93 2.19e+01 g/l 188.1812 109.49 42.55 17.83 5 4 3 3.76 -0.75 -1 0 1 true +small molecule DB04168 2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol 2.51 -2.2 1.56e+00 g/l 266.094 72.03 62.05 22.22 1 4 2 10.96 1.49 0 2 1 true +small molecule DB04169 3,5-Diaminophthalhydrazide -1.4 -1.7 4.04e+00 g/l 192.1747 110.24 52.02 17.82 0 4 4 13.95 2.8 0 2 1 true +small molecule DB04170 4-Bromo-3-Hydroxy-3-Methyl Butyl Diphosphate 0.01 -1.5 1.01e+01 g/l 343.003 133.52 57.8 24.12 7 6 4 1.78 -3.2 -2 0 1 true +small molecule DB04171 D-Isovaline -2.1 0.31 2.38e+02 g/l 117.1463 63.32 29.73 12.16 2 3 2 2.68 9.78 0 0 1 true +small molecule DB04172 [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine 2.15 -4.8 8.71e-03 g/l 612.826 162.68 182.55 67.7 11 7 4 10.56 11.51 2 3 0 +small molecule DB04173 Fructose -2.5 0.79 1.11e+03 g/l 180.1559 110.38 36.36 16.29 2 6 5 10.28 -3 0 1 1 true +small molecule DB04174 3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine -0.8 -1.8 1.36e+01 g/l 775.3957 393.47 145.47 61.95 15 19 11 0.8 -3.8 -5 3 0 +small molecule DB04175 Mdl-29951 2.46 -3.9 4.24e-02 g/l 302.11 90.39 69.8 27.62 4 4 3 3.37 -2 2 1 true +small molecule DB04176 Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester -0.69 -2.3 1.90e+00 g/l 360.2564 143.5 78.9 32.62 5 8 4 1.22 5.68 -2 3 1 true +small molecule DB04177 4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 2.72 -4.2 2.44e-02 g/l 374.5137 66.76 103.64 42.73 1 3 2 7.18 0.25 0 5 1 true +small molecule DB04178 Di-Stearoyl-3-Sn-Phosphatidylcholine 5.83 -7.5 2.96e-05 g/l 791.1531 108.36 235.39 100.58 44 4 1 1.86 -6.7 0 0 0 +small molecule DB04179 Benzofuran 2.75 -2.2 8.15e-01 g/l 118.1326 13.14 34.9 12.33 0 0 0 -3.4 0 2 1 true +small molecule DB04180 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide 2.02 -4.2 1.89e-02 g/l 326.318 89.26 77.24 29.95 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB04181 Cefotaxime Group 0.17 -3.7 8.56e-02 g/l 457.481 182.3 107.37 43.34 10 10 4 3.31 4.27 -1 2 1 true +small molecule DB04182 (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid -2.6 -1.1 2.13e+01 g/l 267.299 141.08 61.13 26.56 9 7 5 1.87 9.3 0 0 1 true +small molecule DB04183 Methylmalonic Acid 0.17 0.1 1.49e+02 g/l 118.088 74.6 23.56 10.06 2 4 2 2.48 -2 0 1 true 3.12 (at 20 °C) +small molecule DB04185 Norvaline -2 0.26 2.12e+02 g/l 117.1463 63.32 29.62 12.51 3 3 2 2.71 9.53 0 0 1 true +small molecule DB04186 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea 1.55 -3.5 1.01e-01 g/l 308.3345 74.33 88.85 30.97 2 3 2 10.86 3.84 0 4 1 true +small molecule DB04187 (9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene -2.2 501.552 179.05 127.88 49.61 11 8 6 1.8 9.31 -1 3 0 +small molecule DB04188 MDL72527 1.67 -2.8 3.04e-01 g/l 192.3006 24.06 63.82 24.67 9 2 2 9.81 2 0 1 true +small molecule DB04189 N2-(Carboxyethyl)-L-Arginine -2.8 -2.6 6.58e-01 g/l 246.2636 148.53 69.48 24.67 9 8 6 1.72 12.13 0 0 1 +small molecule DB04190 Inhibitor Bea425 2.89 -5 6.62e-03 g/l 636.7334 137.35 176.32 68.58 13 7 5 12.11 -3.1 0 6 0 +small molecule DB04191 Skf 107457 1.22 -4.4 2.37e-02 g/l 577.7128 188.95 152.41 61.49 17 7 6 12.05 8.09 1 1 0 +small molecule DB04193 L-Homoserine -3.3 0.55 4.23e+02 g/l 119.1192 83.55 26.91 11.44 3 4 3 2.22 9.16 0 0 1 true +small molecule DB04194 Chitotriose -2.5 -0.92 7.58e+01 g/l 627.5928 295.29 134.05 59.97 10 16 11 11.41 -3.5 0 3 0 +small molecule DB04195 Heptulose-2-Phosphate -2.1 -0.94 3.18e+01 g/l 274.1624 156.91 51.82 22.39 3 8 6 1.15 -3 -2 1 1 +small molecule DB04196 Pteroic Acid 0.96 -3.1 2.53e-01 g/l 312.2835 147.14 84.17 30.94 4 9 4 4.73 2.67 -1 3 1 true +small molecule DB04197 Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine -2.9 -1.6 4.52e+00 g/l 133.1722 98.28 56.71 14.41 3 4 4 14.82 10.31 2 0 1 true +small molecule DB04198 Formycin B -1.9 -1.4 1.01e+01 g/l 267.2181 141.45 59.25 24.18 2 8 4 6.74 -1.2 -1 3 1 true +small molecule DB04199 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate -0.03 -1.5 8.94e+00 g/l 270.2167 113.29 58.97 25.89 10 5 3 1.51 -3.4 -2 0 1 true +small molecule DB04200 Matairesinol 2.79 -4.5 1.21e-02 g/l 358.3851 85.22 95.63 36.86 6 5 2 9.64 -4.6 0 3 1 true +small molecule DB04201 Histidyl-Adenosine Monophosphate -1.3 -2.5 1.57e+00 g/l 483.3526 248.39 117.61 42.76 9 12 4 0.76 6.72 0 4 0 +small molecule DB04202 Isoformononetin 3.53 -3.8 3.96e-02 g/l 268.2641 55.76 74.18 27.89 2 4 1 8.96 -4.7 0 3 1 true +small molecule DB04203 3-Mercuri-4-Aminobenzenesulfonamide -0.5 -1.8 5.75e+00 g/l 371.79 86.18 42.33 18.11 1 3 2 11.06 2.49 0 1 1 true +small molecule DB04204 [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid 2.73 -3.8 7.69e-02 g/l 470.2889 115.06 103.04 40.06 9 6 4 0.19 -3 2 1 true +small molecule DB04205 Thymidine-3',5'-Diphosphate -0.96 -1.7 7.73e+00 g/l 402.1884 192.16 77.16 31.94 6 9 5 0.85 -4.2 -4 2 1 true +small molecule DB04206 Nz2-Tryptophan -2.1 -1.6 5.20e+00 g/l 204.2053 89.1 54.11 20.09 3 5 2 2.07 9.29 0 2 1 true +small molecule DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid -2.8 -1.7 5.25e+00 g/l 276.2863 149.95 63.95 28.14 11 8 5 1.44 10.89 -1 0 1 true +small molecule DB04208 3-(3,4-Dimethoxyphenyl)Propionic Acid 1.84 -2.5 6.82e-01 g/l 210.2265 55.76 54.89 21.92 5 4 1 4.05 -4.6 -1 1 1 true +small molecule DB04209 Dequadin 0.16 -9 4.77e-07 g/l 456.6654 59.8 147 56.76 11 2 2 -0.34 2 4 1 true +small molecule DB04210 BV1 0.26 -2.1 4.08e+00 g/l 512.5533 180.78 129.69 53.74 11 11 5 12.18 8.85 1 3 0 +small molecule DB04211 3-Fluorosialic Acid -1.8 -0.57 8.33e+01 g/l 311.2609 156.55 62.06 27.5 5 8 6 3.69 -0.38 -1 1 1 +small molecule DB04212 2-Iminiopropanoate -1.1 -0.23 8.35e+01 g/l 87.0773 65.72 42.1 7.73 1 2 1 4.1 3.32 -1 0 1 true +small molecule DB04213 N-Cyclohexyl-N'-(Propyl)Phenyl Urea 3.37 -4 2.42e-02 g/l 260.3746 41.13 77.92 31.15 5 1 2 15.47 -0.62 0 2 1 true +small molecule DB04214 4-Nitrophenyl Phosphate 0.5 -2.3 1.03e+00 g/l 219.0887 112.58 46.24 16.57 3 5 2 1.78 -2 1 1 true +small molecule DB04215 CRA_9076 1.21 -5.5 1.41e-03 g/l 344.206 90.46 109.83 33.56 2 2 3 8.19 11.21 1 3 1 true +small molecule DB04216 Quercetin 1.81 -3.1 2.61e-01 g/l 302.2357 127.45 76.86 28.54 1 7 5 6.44 -4 -1 3 1 true +small molecule DB04217 L-2-amino-3-butynoic acid -2.2 -1.8 1.50e+00 g/l 99.088 63.32 23.33 9.09 1 3 2 1.66 8.3 0 0 1 true +small molecule DB04218 1-Deaza-Adenosine -0.86 -1.3 1.29e+01 g/l 266.2533 126.65 64.06 25.67 2 7 4 12.45 5.18 0 3 1 true +small molecule DB04219 Trivanadate -2.7 286.8673 139.84 18.09 15.52 4 8 6 15.85 -1.4 0 0 1 +small molecule DB04220 Rifamycin Cgp 4832 2.48 -4.3 4.24e-02 g/l 936.0515 243.32 254.27 97.18 9 15 6 -1.3 7.13 0 6 0 +small molecule DB04221 Didecyl-Dimethyl-Ammonium 4.54 -8 3.91e-06 g/l 326.6232 0 118.86 47.15 18 0 0 1 0 1 true +small molecule DB04222 Sparsomycin -1.3 -2.4 1.59e+00 g/l 361.437 124.6 91.67 35.53 8 5 4 9.93 1.66 0 1 1 true +small molecule DB04223 Nitroarginine -2.8 -2.4 8.74e-01 g/l 219.1985 157.05 60.91 20.32 6 8 5 1.83 9.16 0 0 1 true +small molecule DB04224 Oleic Acid 7.68 -6.4 1.21e-04 g/l 282.4614 37.3 87.4 37.64 15 2 1 4.99 -1 0 0 +small molecule DB04225 N-Methyldehydrobutyrine 0.62 -0.65 2.60e+01 g/l 115.1305 49.33 31.36 11.69 2 3 2 4.85 2.67 -1 0 1 true +small molecule DB04226 Dihydro-Acarbose -2.8 -0.54 1.87e+02 g/l 647.6207 321.17 137.04 62.3 9 19 14 11.23 7.88 1 4 0 +small molecule DB04227 9-Amino-2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid -2.8 -0.79 4.76e+01 g/l 290.2698 162.34 65.77 27.52 5 8 6 3.36 9.21 0 1 1 +small molecule DB04228 (2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid -2.4 -1.4 8.09e+00 g/l 183.1614 103.78 44.32 17.11 2 5 4 1.37 8.07 0 1 1 true +small molecule DB04229 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane -1.3 -3.1 3.91e-01 g/l 511.613 179.82 124.84 51.79 20 11 7 2.42 8.9 -2 0 0 +small molecule DB04230 Nitromethyldethia Coenzyme A -0.71 -2.3 3.79e+00 g/l 794.4933 392.38 165.75 69.08 20 18 9 0.83 4.95 -4 3 0 +small molecule DB04231 Tetra(Imidazole)Diaquacopper (I) 0.58 -2.6 9.68e-01 g/l 365.838 111.74 83.62 30.4 4 6 2 12.38 6.68 1 4 1 true +small molecule DB04232 N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide 1.27 -3.5 1.45e-01 g/l 449.478 125.48 110.45 44.74 6 6 2 8.7 -4.8 0 3 1 true +small molecule DB04233 (Hydroxyethyloxy)Tri(Ethyloxy)Octane 2.45 -4.1 2.56e-02 g/l 306.4382 57.15 84.71 38.94 18 5 1 15.12 -2.7 0 0 1 true +small molecule DB04234 N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide 3.01 -5.2 2.46e-03 g/l 441.359 84.5 107.57 44.39 12 3 2 12.46 -3.6 0 1 1 true +small molecule DB04235 4-Amino Hexanoic Acid -1.9 -0.09 1.05e+02 g/l 131.1729 63.32 34.4 14.41 4 3 2 4.7 10.47 0 0 1 true +small molecule DB04236 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol 0.75 -1.9 2.13e+00 g/l 189.2337 59.14 54.83 20.63 3 3 2 15.12 9.28 1 2 1 true +small molecule DB04237 Tris(Hydroxyethyl)Aminomethane -1.6 0.25 2.91e+02 g/l 163.2148 86.71 42.95 17.91 6 4 4 15.44 9.63 1 0 1 true +small molecule DB04238 N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid 0.9 -4.6 1.37e-02 g/l 508.589 153.65 146.02 52.28 7 7 4 3.31 11.47 0 4 1 +small molecule DB04239 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One 1.64 -3.8 4.62e-02 g/l 312.389 93.5 92.08 33.54 4 4 3 11.39 9.21 1 3 1 true +small molecule DB04240 1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene 3.01 -3.5 1.27e-01 g/l 430.4908 124.29 116.22 46.15 7 7 4 8.87 -3.1 0 3 1 true +small molecule DB04241 N-Pyridoxyl-2-Methylalanine-5-Phosphate -1 -2.5 9.92e-01 g/l 334.2622 149.21 76.7 30.75 7 8 5 1.06 9.94 -2 1 1 true +small molecule DB04242 P-Hydroxybenzoic Acid 1.58 -1.1 1.19e+01 g/l 138.1207 57.53 35.3 12.94 1 3 2 4.38 -6.1 -1 1 1 true +small molecule DB04243 5-Methyluridine 5'-Monophosphate -1.7 -1.6 8.91e+00 g/l 338.2079 165.86 67.8 28.45 4 8 5 1.23 -3.7 -2 2 1 true +small molecule DB04244 1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone 2.81 -5.3 2.52e-03 g/l 481.607 108.39 132.81 52.21 10 5 3 8.86 -0.83 0 3 1 true +small molecule DB04245 2-Hydroxy-3-Amino-4-Phenyl Butane 1.07 -1.4 7.43e+00 g/l 165.2322 46.25 49.67 18.89 3 2 2 14.92 9.47 1 1 1 true +small molecule DB04246 CRA_23653 1.26 -5.4 1.62e-03 g/l 370.4271 126.47 142.86 42.34 5 5 3 8.57 10.8 2 4 1 true +small molecule DB04248 Beta-1,4-Galactotrioside -2.7 0.04 5.54e+02 g/l 504.4371 268.68 100.75 47.46 7 16 11 11.22 -3.6 0 3 0 +small molecule DB04249 Zinc Substituted Heme C 4.26 -2.8 1.08e+00 g/l 628.067 89.25 174.1 69.97 6 7 2 3.15 9.11 -1 8 1 +small molecule DB04250 Butyrylthiocholine -2.4 -4.6 6.06e-03 g/l 190.326 17.07 67.07 22.74 6 1 0 -6.1 1 0 1 true +small molecule DB04251 Monoisopropyl Ester Phosphonic Acid Group -0.51 0.44 3.41e+02 g/l 124.0755 46.53 26.22 10.88 2 2 1 2.17 -1 0 1 true +small molecule DB04252 N-Carbamoyl-L-Aspartate -1.1 -0.92 2.13e+01 g/l 176.1274 129.72 34.65 14.72 4 5 4 3.33 -2.6 -2 0 1 true +small molecule DB04253 CB1954 0.04 -2.5 9.04e-01 g/l 252.1836 137.74 62.25 21.56 4 6 1 11.29 -2.5 0 2 1 true +small molecule DB04254 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine 2.96 -3.3 1.62e-01 g/l 343.3555 88.08 91.16 35.18 5 6 1 17.68 1.03 0 4 1 true +small molecule DB04255 Inhibitor Bea388 1.68 -4 6.56e-02 g/l 633.7312 166.45 170.15 68.34 15 8 6 11.78 -3.1 0 4 0 +small molecule DB04256 4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid -2.2 -2.1 1.77e+00 g/l 209.1986 100.62 52.33 20.29 3 5 3 1.46 9.1 -1 1 1 true +small molecule DB04257 Palmitoleic Acid 6.71 -5.8 4.47e-04 g/l 254.4082 37.3 78.2 33.37 13 2 1 4.99 -1 0 0 +small molecule DB04258 Seocalcitol 6.59 -5.1 3.82e-03 g/l 454.6844 60.69 142.26 55.61 7 3 3 14.39 -1 0 3 1 +small molecule DB04259 7n-Methyl-8-Hydroguanosine-5'-Monophosphate -1.9 -1.6 8.92e+00 g/l 379.2631 190.41 90.26 33.47 4 11 6 1.22 4.22 -2 3 0 +small molecule DB04260 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine -0.52 -2.5 1.20e+00 g/l 337.2198 142.83 72.93 28.39 6 7 4 0.53 1.54 -1 2 1 true +small molecule DB04261 Carbamic Acid -1.1 0.79 3.79e+02 g/l 61.04 63.32 11.32 4.68 0 2 2 3.92 -1 0 1 true +small molecule DB04262 3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid -2.2 -2.4 1.45e+00 g/l 386.3141 212.58 95.25 35.42 8 12 7 3.71 -3 -2 2 0 +small molecule DB04263 G418 -2.4 -0.93 5.83e+01 g/l 496.5524 248.39 114 50.77 6 14 10 12.42 9.79 4 3 0 +small molecule DB04264 (10R)-10-Formyl-5,8,10-Trideazafolic Acid 1.08 -3.8 7.16e-02 g/l 482.4428 213.03 121.66 47 10 11 6 3.11 2.03 -3 3 0 +small molecule DB04265 Beta-Sialic Acid -2.8 -0.13 2.27e+02 g/l 309.2699 176.78 63.78 28.09 5 9 7 3 -0.38 -1 1 1 +small molecule DB04266 5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid -0.85 -2.1 3.14e+00 g/l 411.3447 216.72 96.05 39.4 12 12 9 1.81 -0.27 -1 1 0 +small molecule DB04267 Dipicolinic Acid 0.54 -1.7 3.46e+00 g/l 167.1189 87.49 37.67 14.57 2 5 2 3.24 -2.5 -2 1 1 true +small molecule DB04268 Methylumbelliferyl Chitotriose -1 -2 8.29e+00 g/l 785.7463 310.59 178.09 77.32 12 17 10 11.61 -3 0 5 0 +small molecule DB04269 Cyclotheonamide A -0.36 -4.2 4.53e-02 g/l 731.798 265.01 202.64 75.02 9 11 9 9.5 11.94 1 4 0 +small molecule DB04270 (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid 5.3 -5.3 1.85e-03 g/l 403.4703 60.69 115.82 44.44 9 4 1 3.73 -4.1 -1 4 1 +small molecule DB04271 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 1.3 -0.65 3.76e+01 g/l 168.1931 54.98 46.26 17.8 3 2 1 12.08 2.52 0 1 1 true +small molecule DB04272 Citric Acid -1.3 -0.26 1.06e+02 g/l 192.1235 132.13 35.62 15.54 5 7 4 3.05 -4.2 -3 0 1 true -1.64 2.79 +small molecule DB04273 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine 3.02 -3.6 5.15e-02 g/l 216.107 12.03 56.83 21.69 0 1 1 8.84 1 2 1 true +small molecule DB04274 5,4'-Dideoxyflavanone 3.27 -3.3 1.11e-01 g/l 240.254 46.53 67.33 25.37 1 3 1 7.8 -4.9 0 3 1 true +small molecule DB04275 N-Acetyl Serotonin 0.98 -2.6 5.69e-01 g/l 218.2518 65.12 61.8 23.59 3 2 3 9.56 -0.94 0 2 1 true +small molecule DB04276 N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine 0.07 -2.6 1.10e+00 g/l 360.4292 179.37 101.54 38.43 12 7 7 3.95 11.88 0 0 0 +small molecule DB04277 Fructose -6-Phosphate -1.9 -1.1 2.32e+01 g/l 260.1358 164.75 48.43 20.69 7 8 6 1.49 -3.3 -2 0 1 +small molecule DB04278 2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide 0.67 -3.9 5.25e-02 g/l 400.539 149.2 116.21 42.88 10 6 7 10.16 11.41 1 1 1 +small molecule DB04279 3-Isopropylmalic Acid 0.28 -0.33 8.33e+01 g/l 176.1672 94.83 38.6 16.43 4 5 3 3.68 -4 -2 0 1 true +small molecule DB04280 ((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate -2.3 -1.5 9.82e+00 g/l 310.1978 148.79 62.8 26.03 4 7 5 1.23 -3.2 -2 2 1 true +small molecule DB04281 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone 4.14 -5.2 2.27e-03 g/l 366.837 57.53 105.01 39.37 1 3 2 7.37 -5.8 0 4 1 true +small molecule DB04282 2-Deoxy-2fluoro-Glucose -1.9 0.15 2.57e+02 g/l 182.1469 90.15 34.23 15.55 1 5 4 11.02 -3 0 1 1 true +small molecule DB04283 2-Bromo-6-Hydroxy-Purine 0.68 -2.1 1.52e+00 g/l 214 71.79 42.71 15.11 0 5 1 9.84 -2.9 0 2 1 true +small molecule DB04284 Proline Betaine -1.5 -2.2 1.06e+00 g/l 144.1916 37.3 49.27 15.41 1 2 1 2.26 0 1 1 true +small molecule DB04285 {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid 5.46 -5.2 4.10e-03 g/l 602.591 101.13 169.77 59.59 9 6 2 0.72 2.02 -1 6 0 +small molecule DB04286 beta-D-Ribopyranose -2.6 0.91 1.22e+03 g/l 150.1299 90.15 29.96 13.23 0 5 4 11.31 -3.5 0 1 1 true +small molecule DB04287 (S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid 5.79 -7.2 3.21e-05 g/l 487.6298 75.63 142.74 56.49 16 4 2 4.26 0.22 -1 3 0 +small molecule DB04288 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine 4.28 -4.1 3.37e-02 g/l 405.5391 93.68 122.5 47.4 6 6 3 15.39 10.45 1 5 1 true +small molecule DB04289 Genz-10850 4.07 -4.7 8.05e-03 g/l 393.4803 39.34 120.04 44.28 2 2 1 15.91 7.1 1 6 1 true +small molecule DB04290 [2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium -1.4 -1.8 7.99e+00 g/l 488.324 213.5 113.58 43.06 10 10 4 1.85 -0.52 -1 2 1 true +small molecule DB04291 (2s)-Amino(4-Hydroxyphenyl)Acetic Acid -2.4 -1.4 7.44e+00 g/l 167.162 83.55 42.34 16.18 2 4 3 1.74 8.75 0 1 1 true +small molecule DB04292 4-[(Isopropylamino)Methyl]Phenylalanine -1.2 -3.1 1.92e-01 g/l 236.3101 75.35 67.53 26.95 6 4 3 2.27 9.99 1 1 1 true +small molecule DB04293 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid 0.55 -3 3.25e-01 g/l 349.769 112.73 86.64 34.15 4 5 3 3.13 7.44 0 3 1 true +small molecule DB04294 5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate -1.1 -1.3 1.83e+01 g/l 388.0968 220.51 64.93 27.96 7 11 7 0.74 -3.7 -4 1 0 +small molecule DB04295 N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea -1.1 -1.2 2.24e+01 g/l 326.3019 148.35 75.94 31.77 3 7 6 10.37 -3 0 2 1 +small molecule DB04296 5-Oxo-L-Norleucine -2.5 -0.2 9.16e+01 g/l 145.1564 80.39 34.84 14.38 4 4 2 2.25 9.11 0 0 1 true +small molecule DB04297 7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide 2.36 -3.9 4.25e-02 g/l 302.3682 69.64 90.24 33.37 6 4 2 9.57 3.36 0 1 1 true +small molecule DB04298 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One 6.4 -6.1 4.14e-04 g/l 495.673 92.78 145.74 55.69 7 4 3 7.15 3.86 0 4 1 +small molecule DB04299 Maleic Acid 0.21 -0.68 2.41e+01 g/l 116.0722 74.6 24.61 9.35 2 4 2 3.55 -2 0 1 true -0.48 1.83 +small molecule DB04300 (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate -0.45 -1.6 1.15e+01 g/l 500.0755 307.5 79.27 34.16 8 14 10 0.35 -8 1 0 +small molecule DB04301 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate -0.3 -3.9 6.10e-02 g/l 364.3613 195.24 118.95 38.15 4 8 6 8.03 11.09 2 4 1 +small molecule DB04302 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One 2.14 -2.6 4.99e-01 g/l 210.293 37.3 62.01 22.6 2 2 1 6.82 -6.1 -1 1 1 true +small molecule DB04303 4-O-Methyl-Alpha-D-Glucuronic Acid -2.2 0.21 3.34e+02 g/l 208.166 116.45 40.54 18.32 2 7 4 3.34 -3.7 -1 1 1 true +small molecule DB04304 Gluconic Acid -2.6 -0.09 1.59e+02 g/l 196.1553 138.45 38.27 17.21 5 7 6 3.39 -3 -1 0 1 +small molecule DB04306 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine 2.94 -4.5 1.00e-02 g/l 282.363 77.82 86.19 30.17 2 4 2 16.67 6.59 0 3 1 true +small molecule DB04307 5-Hydroxy-N-Propargyl-1(R)-Aminoindan 1.32 -3.4 6.79e-02 g/l 187.2377 32.26 56.45 21.11 2 2 2 9.73 8.21 1 2 1 true +small molecule DB04308 (2r)-Amino(4-Hydroxyphenyl)Acetic Acid -2.4 -1.4 7.44e+00 g/l 167.162 83.55 42.34 16.18 2 4 3 1.74 8.75 0 1 1 true +small molecule DB04310 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide 1.33 -2.1 3.03e+00 g/l 385.4983 118.97 101.51 42.57 11 5 4 8.9 -0.4 0 1 1 true +small molecule DB04311 4-Phenylbutylamine 2.3 -2.5 4.32e-01 g/l 149.2328 26.02 48.49 18.48 4 1 1 10.21 1 1 1 true +small molecule DB04312 2,3-Difluorobenzyl Alcohol 1.26 -1.8 2.39e+00 g/l 144.1187 20.23 33.31 12.1 1 1 1 14.39 -3.1 0 1 1 true +small molecule DB04313 3-Methyl-Aspartic Acid -3.3 -0.18 9.74e+01 g/l 147.1293 100.62 31.11 13.14 3 5 3 1.87 9.68 -1 0 1 true +small molecule DB04314 1-Methylcytosine -1.4 -0.63 2.91e+01 g/l 125.1286 58.69 32.85 12.02 0 3 1 3.07 0 1 1 true +small molecule DB04315 Guanosine-5'-Diphosphate -1.5 -2 4.44e+00 g/l 443.2005 248.28 86.37 35.23 6 12 7 1.97 1.35 -2 3 0 +small molecule DB04316 D-[(N-Hydroxyamino)Carbonyl]Phenylalanine 0.08 -2.2 1.32e+00 g/l 224.2133 98.66 55 20.89 4 4 4 3.8 -4.9 -1 1 1 true +small molecule DB04317 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid -0.53 -1.6 5.36e+00 g/l 234.959 94.83 52.86 16.73 3 5 3 1.72 -2 0 1 true +small molecule DB04318 1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid 4.02 -6.3 3.59e-04 g/l 693.7477 160.71 191.28 73.42 18 6 4 1.54 5.17 -1 5 0 +small molecule DB04319 6-Deoxyglucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.34 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB04320 2-Bromo-2-Propene-1-Ol 0.78 -0.31 6.68e+01 g/l 136.975 20.23 24.96 9.45 1 1 1 14.09 -3.2 0 0 1 true +small molecule DB04321 N-Hexylphosphonate Ethyl Ester 2.06 -1.4 8.53e+00 g/l 194.2084 46.53 49.61 21.02 7 2 1 1.93 -1 0 1 true +small molecule DB04322 LY249543 1.43 -3.7 8.34e-02 g/l 443.4531 187.76 117.19 45.66 9 10 6 3.47 2.83 -2 3 1 +small molecule DB04323 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid -4.1 -1.2 1.85e+01 g/l 265.287 147.9 68.48 24.83 6 8 5 1.13 9.29 0 1 1 true +small molecule DB04324 Ovalicin 0.91 -2.1 2.27e+00 g/l 298.3746 79.29 78.67 32.2 4 5 2 11.59 -3.4 0 2 1 true +small molecule DB04325 2-Phenylethylamine -1.4 -3.3 7.80e-02 g/l 122.1876 27.64 50.58 14.69 2 0 1 9.79 1 1 1 true 1.41 9.83 (at 25 °C) +small molecule DB04326 1,3-Dihydroxyacetonephosphate -1.5 -0.89 2.19e+01 g/l 170.0578 104.06 30.47 12.64 4 5 3 1.19 -3.3 -2 0 1 true +small molecule DB04327 Phosphatidylethanolamine 6.93 -7.3 4.03e-05 g/l 749.0734 136 220.7 95.03 43 4 2 1.87 10 0 0 0 +small molecule DB04328 Shikimate-3-Phosphate -2.1 -1.1 2.10e+01 g/l 254.1312 144.52 49.83 20.47 3 7 5 1.32 -3.2 -3 1 1 true +small molecule DB04329 Isoquinoline 2.14 -1.7 2.81e+00 g/l 129.1586 12.89 40.35 13.85 0 1 0 5.26 0 2 1 true 2.08 5.42 (at 20 °C) +small molecule DB04330 Bilh 434 5.06 -5.9 7.42e-04 g/l 608.449 135.55 152.6 60.25 5 8 2 3.92 -0.45 -1 6 0 +small molecule DB04331 Monastrol 2.11 -3.7 6.03e-02 g/l 292.353 70.59 81.41 30.17 4 2 3 9.37 -3 0 2 1 true +small molecule DB04332 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol -0.42 -0.82 3.18e+01 g/l 208.2521 57.15 52.44 23.96 11 5 1 15.12 -2.7 0 0 1 true +small molecule DB04333 Octamethylenediamine 1.29 -1.8 2.43e+00 g/l 144.2578 52.04 45.78 19.35 7 2 2 10.51 2 0 1 true +small molecule DB04334 6-hydroxydopa quinone -2 -2 2.01e+00 g/l 211.1715 117.69 51.37 19.04 3 6 3 1.73 9.04 0 1 1 true +small molecule DB04335 Inosine -1.7 -1.3 1.43e+01 g/l 268.2261 129.2 60.9 24.6 2 8 4 6.94 2.74 -1 3 1 true -2.10 +small molecule DB04336 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea 2.3 -3.5 9.31e-02 g/l 288.732 91 92.53 28.26 3 3 4 11.76 11.14 1 2 1 true +small molecule DB04337 Methyl Isocyanide 0.77 -1.4 3.72e+00 g/l 41.0519 4.36 21.51 4.37 0 0 0 16.35 1 0 1 true +small molecule DB04338 SB220025 1.89 -3.3 1.54e-01 g/l 338.3821 81.65 95 35.03 3 5 2 16.38 10.13 1 4 1 true +small molecule DB04339 Carboxymethylenecysteine -3.2 -0.92 2.16e+01 g/l 179.194 100.62 39.11 16.69 5 5 3 1.84 9.14 -1 0 1 true +small molecule DB04340 2-[(Dioxidophosphino)Oxy]Benzoate 0.34 -1.2 1.37e+01 g/l 200.0854 89.49 53.8 15.77 3 4 0 2.02 -2 1 1 true +small molecule DB04341 S-(3-Iodobenzyl)Glutathione -2.4 -4.2 3.00e-02 g/l 523.343 158.82 111.79 45.68 12 7 5 1.81 9.31 -1 1 0 +small molecule DB04342 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid 0.22 -2.8 7.51e-01 g/l 520.473 206.3 133.7 47.47 9 12 4 2.92 -1.7 -2 4 0 +small molecule DB04343 Glyoxalate, Glyoxylate -0.59 0.48 2.24e+02 g/l 74.0355 54.37 13.5 5.35 1 3 1 2.61 -9.2 -1 0 1 true 3.3 (at 25 °C) +small molecule DB04345 7,8-dimethylalloxazine 1.18 -3.7 5.11e-02 g/l 242.2334 83.98 65.19 24.37 0 4 2 8.85 -0.15 0 3 1 true +small molecule DB04346 (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran -2 0.71 7.66e+02 g/l 150.1299 90.15 30.49 13.34 0 5 4 9.16 -4 0 1 1 true +small molecule DB04347 3-Dehydroshikimate -1.5 0.02 1.84e+02 g/l 174.1513 97.99 39.73 15.71 1 5 4 3.94 -3.2 -1 1 1 true +small molecule DB04348 Taurocholic Acid 0.79 -3.8 7.71e-02 g/l 515.703 144.16 132.19 57.39 7 7 5 -1.1 0.28 -1 4 1 +small molecule DB04349 S-1,2-Propanediol -1.1 1.1 9.52e+02 g/l 76.0944 40.46 18.97 8.01 1 2 2 14.47 -2.9 0 0 1 true +small molecule DB04350 Argadin -1.8 -2.8 1.14e+00 g/l 674.7054 281.61 163.37 66.86 10 12 8 3.7 6.85 0 4 0 +small molecule DB04351 Aconitate Ion 0.11 -1 2.11e+01 g/l 171.0844 120.39 67.74 12.91 4 6 0 2.11 -3 0 1 true +small molecule DB04352 [(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate -2.1 -0.84 3.36e+01 g/l 230.1098 136.68 40.83 18.23 3 7 5 1.22 -3.7 -2 1 1 true +small molecule DB04353 {(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester 2.76 -5.7 1.38e-03 g/l 685.8091 199.78 187.35 72.24 20 6 5 12.13 -0.63 0 3 0 +small molecule DB04355 Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester -1.4 -1.6 1.50e+01 g/l 566.3018 291.54 106.46 46.81 9 14 9 1.73 -3.6 -2 3 0 +small molecule DB04356 9-Deazaguanine -0.48 -1.7 3.03e+00 g/l 149.1301 84.66 36.85 13.59 0 4 2 7.73 0.21 0 2 1 true +small molecule DB04357 Pteric Acid -0.98 -3.3 1.84e-01 g/l 313.2914 148.39 82.96 31.27 4 8 5 4.73 2.67 -1 3 1 true +small molecule DB04359 Vinylsulphonic Acid -1.9 -0.73 2.02e+01 g/l 108.116 54.37 20.69 8.59 1 3 1 -1.3 -1 0 1 true +small molecule DB04360 Benzo[B]Thiophene-2-Boronic Acid 1.84 -3 1.94e-01 g/l 178.016 40.46 43.1 18.44 1 2 2 7.91 -5.8 0 2 1 true +small molecule DB04361 Methylhydrazine -0.63 -1.1 3.97e+00 g/l 44.0559 36.21 10.96 4.42 0 2 1 1.08 0 0 1 true +small molecule DB04362 Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid -0.5 -2.8 1.05e+00 g/l 593.378 280.28 133.81 50.65 11 14 3 1.83 5 -3 4 0 +small molecule DB04363 Mesobiliverdin Iv Alpha 3.8 -4.4 2.39e-02 g/l 585.6701 158.05 167.36 64.22 11 8 4 3.45 6.01 -2 4 0 +small molecule DB04364 R,3-Hydroxybutan-2-One -0.66 0.73 4.73e+02 g/l 88.1051 37.3 22.39 9.06 1 2 1 13.72 -3.4 0 0 1 true +small molecule DB04365 Arecoline 0.55 0.46 4.46e+02 g/l 155.1943 29.54 43.86 17.1 2 2 0 8.23 1 1 1 true 0.35 7.16 +small molecule DB04366 3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate -1.8 -2.2 2.87e+00 g/l 426.2164 238.39 86.6 34.77 6 12 6 1.77 9.19 -1 3 0 +small molecule DB04367 Debromohymenialdisine -0.62 -2.7 4.92e-01 g/l 244.2294 109.47 63.56 23.64 0 5 3 11.04 2.67 0 3 1 true +small molecule DB04368 Bb-3497 1.39 -2.3 1.50e+00 g/l 329.435 89.95 88.1 36.39 9 4 2 8.39 -0.44 0 0 1 true +small molecule DB04369 1,3,2-Dioxaborolan-2-Ol -0.81 0.89 6.75e+02 g/l 87.87 38.69 14.69 8.26 0 3 1 8.98 -4.8 0 1 1 true +small molecule DB04370 S-sulphocysteine -2.3 -0.57 5.38e+01 g/l 201.221 117.69 38.64 16.76 4 6 3 -1.9 8.99 -1 0 1 true +small molecule DB04371 AL6528 1.36 -3.7 7.39e-02 g/l 372.44 106.77 85.24 35.23 3 5 1 8.14 -4.8 0 3 1 true +small molecule DB04372 Di-Linoleoyl-3-Sn-Phosphatidylcholine 5.68 -7.4 3.16e-05 g/l 782.0817 111.19 238.74 95.17 40 4 0 1.86 -6.7 0 0 0 +small molecule DB04373 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide 4.14 -6.2 3.77e-04 g/l 531.6856 113.68 156.13 59.66 13 5 4 13.5 3.27 0 3 0 +small molecule DB04374 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole 4.19 -4.7 6.62e-03 g/l 299.432 78.87 82.92 33.72 11 4 2 2.96 -1.1 -1 1 1 true +small molecule DB04375 5-Methyl-5,6,7,8-Tetrahydrofolic Acid -1.3 -3.1 3.46e-01 g/l 459.4558 198.48 126.88 46.07 9 11 7 3.22 4.64 -2 3 0 +small molecule DB04376 13-Acetylphorbol 0.63 -2.5 1.44e+00 g/l 406.4694 124.29 104.93 43.05 3 6 4 12.54 -2.7 0 4 1 true +small molecule DB04377 3-Hydroxy-3-Methyl-Glutaric Acid -0.88 0.23 2.75e+02 g/l 162.1406 94.83 34.14 14.55 4 5 3 3.68 -3 -2 0 1 true +small molecule DB04378 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide 4.14 -6.2 3.77e-04 g/l 531.6856 113.68 156.13 59.75 13 5 4 13.56 3.3 0 3 0 +small molecule DB04379 N-Methyl-N-(Methylbenzyl)Formamide 1.58 -2 1.56e+00 g/l 163.2163 20.31 48.8 17.99 2 1 0 -0.58 0 1 1 true +small molecule DB04380 Diureido-Acetate -2 -0.85 2.72e+01 g/l 175.1228 150.37 45.94 14.19 3 4 4 3.24 -3.1 -1 0 1 true +small molecule DB04381 Crotonaldehyde 0.88 -0.02 6.65e+01 g/l 70.0898 17.07 22.04 7.63 1 1 0 -4.1 0 0 1 true +small molecule DB04382 2-Deoxy-Beta-D-Galactose -2.5 0.78 9.84e+02 g/l 164.1565 90.15 34.41 15.57 1 5 4 12.29 -3 0 1 1 true +small molecule DB04383 L-Valinol -0.3 0.44 2.86e+02 g/l 103.1628 46.25 29.63 12.24 2 2 2 15.12 9.9 1 0 1 true +small molecule DB04384 Fe-Mesopone 636.518 107.19 170.09 71.56 8 0 0 3 8 0 +small molecule DB04385 3-Deazacytidine -2.1 -0.07 2.08e+02 g/l 242.2286 116.25 58.19 23.02 2 6 4 12.55 1.79 0 2 1 true +small molecule DB04386 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose -2.1 0.28 4.76e+02 g/l 250.2027 125.68 49.45 22.18 1 8 4 2.86 -3.7 -1 2 1 true +small molecule DB04387 1-Hydroxy-2-Amino-3-Cyclohexylpropane 1.56 -1.7 2.96e+00 g/l 157.2533 46.25 46.3 19.12 3 2 2 15.13 9.83 1 1 1 true +small molecule DB04388 4-Carboxy-4-Aminobutanal -2.6 0.04 1.44e+02 g/l 131.1299 80.39 30.36 12.56 4 4 2 2.12 9.11 0 0 1 true +small molecule DB04389 Ado-P-Ch2-P-Ps-Ado -1.1 -2.3 3.65e+00 g/l 770.5 357.98 161.58 65.85 12 19 9 0.7 5.29 -3 6 0 +small molecule DB04391 Aeruginosin 98-B -0.63 -3.7 1.36e-01 g/l 654.775 244.47 174.04 68.76 15 11 8 -1.7 11.79 0 3 0 +small molecule DB04392 Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] 2.37 -3.7 6.73e-02 g/l 336.295 86.74 85.33 32.8 2 4 0 2.06 -6.9 -2 4 1 true +small molecule DB04393 Diclosan 4.49 -3.9 3.27e-02 g/l 255.097 29.46 63.89 23.88 2 1 1 7.7 -6.7 0 2 1 true +small molecule DB04394 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide 0.32 -2.6 6.34e-01 g/l 285.276 126.29 66.41 25.88 3 5 1 9.78 -3.9 0 2 1 true +small molecule DB04395 Phosphoaminophosphonic Acid-Adenylate Ester -0.99 -2.1 4.17e+00 g/l 506.1963 281.93 97.76 39.23 8 14 8 -7 3.58 -4 3 0 +small molecule DB04396 Thiodigalactoside -3 0.1 4.52e+02 g/l 358.362 180.3 74.7 33.65 4 10 8 12.17 -3 0 2 1 +small molecule DB04397 Alpha-D-Glucose-1-Phosphate-6-Vanadate -2.1 -1.6 9.16e+00 g/l 359.0755 200.28 51.03 26.24 5 10 6 1.16 -3.6 -2 1 0 +small molecule DB04398 Lactic Acid -0.79 0.79 5.62e+02 g/l 90.0779 57.53 18.84 8.05 1 3 2 3.78 -3.7 -1 0 1 true -0.72 3.86 (at 20 °C) +small molecule DB04400 7,8-Dihydrobiopterin -1.6 -2.2 1.63e+00 g/l 239.2312 132.33 68.31 23.11 2 7 5 10.81 3.67 0 2 1 true +small molecule DB04401 [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde -2.7 -2.2 9.32e-01 g/l 102.1549 17.07 41.06 11.64 2 1 0 -8.2 1 0 1 true +small molecule DB04404 Allosamizoline -1.6 -0.64 4.99e+01 g/l 216.2343 85.52 51.68 21.77 1 6 3 13.12 6.81 0 2 1 true +small molecule DB04405 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid 4.16 -5.7 9.86e-04 g/l 471.5012 100.98 130.76 51.55 10 6 1 3.8 -4.8 -1 4 1 true +small molecule DB04406 3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid -1.7 -1.3 1.19e+01 g/l 217.1159 107.72 46.64 17.66 3 6 3 0.8 5.33 -2 1 1 true +small molecule DB04407 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol 3.42 -4.2 2.00e-02 g/l 313.378 82.96 87.15 32.88 4 6 3 10.23 3.01 0 3 1 true +small molecule DB04408 Ncs-Chromophore 2.18 -4.4 2.67e-02 g/l 659.636 174.77 167.38 65 8 11 4 9.52 8.1 1 7 0 +small molecule DB04409 Naphthalene Trisulfonate -0.69 -3.1 3.56e-01 g/l 365.336 171.6 71.01 30.31 3 9 0 -3.3 -3 2 1 true +small molecule DB04410 3-Phenylpropylamine -1.1 -4 1.58e-02 g/l 136.2142 27.64 55.18 16.74 3 0 1 10.05 1 1 1 true +small molecule DB04411 Alpha-N-Dichloroacetyl-P-Aminophenylserinol 0.46 -1.8 4.97e+00 g/l 293.146 95.58 70.58 27.08 5 4 4 8.23 3.95 0 1 1 true +small molecule DB04414 Heptamolybdate 1055.57 377.74 80.58 39.15 0 0 0 -6 12 0 +small molecule DB04415 3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl 1.02 -1.8 3.08e+00 g/l 199.677 46.25 54.26 21.13 4 2 2 13.77 9.42 1 1 1 true +small molecule DB04416 R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid 2.42 -5 4.30e-03 g/l 403.449 101.93 104.9 42.39 9 6 2 3.18 -4.1 -1 2 1 true +small molecule DB04417 P-Nitrophenol 1.93 -1.6 3.60e+00 g/l 139.1088 66.05 35.36 12.18 1 3 1 7.04 -7.1 0 1 1 true 1.91 7.15 (at 25 °C) +small molecule DB04418 Adenylosuccinic Acid -2 -2.3 2.38e+00 g/l 463.2934 246.68 96.18 39.42 9 14 7 1.22 4.58 -4 3 0 +small molecule DB04419 Norleucine -1.7 -0.17 8.91e+01 g/l 131.1729 63.32 34.22 14.43 4 3 2 2.79 9.53 0 0 1 true +small molecule DB04421 Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct -0.51 -2.6 1.81e+00 g/l 747.5415 338.16 164.94 67.47 14 16 7 -7 5 -1 5 0 +small molecule DB04422 2-Amino-4-Mercapto-Butyric Acid -2.3 -0.96 1.48e+01 g/l 135.185 63.32 32.93 13.54 3 3 3 2.46 9.41 0 0 1 true +small molecule DB04423 Coproporphyrin I Containing Co(Iii) 2.85 -3 8.07e-01 g/l 711.6262 168.92 182.21 76.44 12 8 4 3.48 -4 8 0 +small molecule DB04424 RPR128515 2.92 -5.5 1.58e-03 g/l 458.5521 131.29 144.56 51.49 10 5 4 15 11.46 2 3 1 true +small molecule DB04425 7,8-Dihydroneopterin -2.1 -2.2 1.78e+00 g/l 255.2306 152.56 69.66 23.98 3 9 6 8.25 3.86 0 2 1 +small molecule DB04426 Alpha-Methyl-N-Acetyl-D-Glucosamine -1.8 0 2.37e+02 g/l 235.2344 108.25 51.78 22.97 3 6 4 12.27 -0.78 0 1 1 true +small molecule DB04427 3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide 3.51 -4.9 8.00e-03 g/l 621.79 120.08 171.38 66.73 14 6 3 10.09 7.02 1 4 0 +small molecule DB04428 Tungstopterin Cofactor 0.72 -3 1.08e+00 g/l 1029.84 353.52 199.73 72.68 11 18 15 2.73 4.36 -4 6 0 +small molecule DB04429 4'-Hydroxyflavanone 3.15 -3.4 9.92e-02 g/l 240.254 46.53 67.33 25.37 1 3 1 9.47 -4.9 0 3 1 true +small molecule DB04430 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile 2.83 -3.9 3.77e-02 g/l 303.3213 102.31 90.79 32.02 5 6 3 6.75 2.15 -1 3 1 true +small molecule DB04431 4-Epi-Vancosaminyl Derivative of Vancomycin 1.16 -4.8 2.82e-02 g/l 1595.461 582.79 416.26 155.82 15 24 20 2.98 10.19 2 11 0 +small molecule DB04432 ZK-805623 1.2 -5.1 3.15e-03 g/l 398.386 132.34 124.97 37.65 6 4 5 11.34 2 3 1 true +small molecule DB04433 N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine -1.5 -1.6 5.93e+00 g/l 253.3009 113.81 65.42 26.75 4 5 3 11.5 10.87 1 2 1 true +small molecule DB04434 Naphthyridine Inhibitor 2.03 -3.9 3.74e-02 g/l 289.3345 62.73 105.25 31.24 2 5 2 4.45 0 4 1 true +small molecule DB04435 Tetraphenyl-Arsonium 6.62 -7.5 1.50e-05 g/l 383.3372 0 101.9 38.61 4 0 0 1 4 1 +small molecule DB04436 3-Fluorotyrosine -2 -2 2.19e+00 g/l 199.179 83.55 47.31 18.31 3 4 3 1.57 9.48 0 1 1 true +small molecule DB04437 Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline -0.86 -4 3.43e-02 g/l 356.399 118.2 95.23 37.19 6 6 3 2.12 8.83 0 3 1 true +small molecule DB04438 BVDU-MP -0.76 -2 3.97e+00 g/l 413.115 145.63 78.55 32.35 5 7 4 1.23 -3.2 -2 2 1 true +small molecule DB04439 Modified Acarbose Pentasaccharide -2.4 -0.94 8.99e+01 g/l 791.746 380.09 168.47 76.24 11 23 16 11.2 7.33 1 5 0 +small molecule DB04440 Purine Riboside -2 -1.5 1.00e+01 g/l 253.2346 114.77 58.48 23.84 2 6 4 12.45 3.77 0 3 1 true +small molecule DB04441 2-Fluoroadenosine -0.62 -1.4 1.21e+01 g/l 285.2318 139.54 64.06 25.14 2 8 4 12.45 0.72 0 3 1 true +small molecule DB04442 2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine -0.08 -3.1 2.10e-01 g/l 253.2593 106.49 82.66 26.65 2 4 3 11.29 10.59 1 3 1 true +small molecule DB04444 Tetrafluoroaluminate Ion 102.9751514 0 6.01 4.37 0 0 0 -1 0 1 +small molecule DB04445 Mercury Diiodide 1.17 454.4 0 26.68 13.13 0 0 0 0 0 1 true +small molecule DB04446 Benzo[B]Thiophene-2-Carboxamidine -0.23 -3.5 6.48e-02 g/l 177.246 51.61 61.65 18.87 1 1 2 8.66 1 2 1 true +small molecule DB04447 1,4-Dithiothreitol 0.18 -1.5 5.14e+00 g/l 154.251 40.46 38.84 15.67 3 2 4 9.62 -3.3 0 0 1 true +small molecule DB04448 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene 1.27 -1.8 2.54e+00 g/l 144.1187 20.23 33.31 12.1 1 1 1 14.49 -3 0 1 1 true +small molecule DB04449 5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol 0.05 -1.9 2.54e+00 g/l 212.1993 90.15 54.65 21.04 3 5 4 9.46 -3.9 0 1 1 true +small molecule DB04450 Heptyl 1-Thiohexopyranoside 1.24 -1.5 1.01e+01 g/l 294.408 90.15 74.52 32.27 8 5 4 12.48 -3 0 1 1 true +small molecule DB04451 4-Methylpiperazin-1-Yl Carbonyl Group -1.2 0.74 6.99e+02 g/l 128.1723 23.55 35.82 14.06 0 2 0 7.31 1 1 1 true +small molecule DB04452 N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea 2.55 -4.5 1.11e-02 g/l 372.4231 118.95 112.48 39.98 2 5 4 11.52 9.07 2 4 1 true +small molecule DB04453 4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose -2.7 -0.81 1.26e+02 g/l 807.7454 400.32 170.02 78.2 12 24 17 11.2 7.33 1 5 0 +small molecule DB04454 Alpha-Aminobutyric Acid -2.5 0.54 3.58e+02 g/l 103.1198 63.32 25.02 10.38 2 3 2 2.62 9.53 0 0 1 true +small molecule DB04455 Trimethyl Glycine -2.1 -1.9 1.75e+00 g/l 118.1543 37.3 41.99 12.52 2 2 1 2.26 0 0 1 true +small molecule DB04456 Trihydroxyarsenite(Iii) -0.86 125.9436 60.69 7.69 6.27 0 3 3 6.84 -6.2 -1 0 1 true +small molecule DB04457 2'-Deoxyguanosine-5'-Monophosphate -1.9 -2.1 2.67e+00 g/l 347.2212 181.52 73.55 29.86 4 10 5 1.21 2.62 -2 3 1 true +small molecule DB04458 2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide 3.61 -3.8 6.77e-02 g/l 413.157 46.17 91.42 35.89 4 2 1 10.44 -5.2 0 2 1 true +small molecule DB04459 3,4-Dichloroisocoumarin 3.14 -3.5 6.97e-02 g/l 215.033 26.3 61.05 18.65 0 1 0 -7.1 0 2 1 true +small molecule DB04460 (C8-S)-Hydantocidin 5'-Phosphate -2.2 -1.7 1.00e+01 g/l 459.2998 246.86 89.7 39.11 10 13 8 1.22 -2.8 -3 2 0 +small molecule DB04461 Coproporphyrin Iii 1.96 -4.8 1.12e-02 g/l 656.7248 200.76 173.57 69.35 12 12 4 2.76 5.38 -4 5 0 +small molecule DB04462 Tetrabromo-2-Benzotriazole 3.81 -4.6 1.00e-02 g/l 434.708 41.57 64.87 24.76 0 2 1 8.62 -1.2 0 2 1 true +small molecule DB04463 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol 2.52 -2.9 3.25e-01 g/l 283.3284 89.85 93.47 30.35 2 5 2 9.54 6.57 0 3 1 true +small molecule DB04464 N-Formylmethionine -0.61 -1.3 9.75e+00 g/l 177.221 66.4 42.54 17.53 5 3 2 3.93 -0.91 -1 0 1 true +small molecule DB04465 Lactose -3 0.23 5.86e+02 g/l 342.2965 189.53 68.34 31.32 4 11 8 11.25 -3 0 2 0 +small molecule DB04466 SR12813 4.97 -3.9 5.81e-02 g/l 504.5336 91.29 133.2 53.62 13 3 1 10.42 -5.1 0 1 0 +small molecule DB04467 Pyridoxyl-Alanine-5-Phosphate -1.7 -2.3 1.48e+00 g/l 320.2356 149.21 71.99 28.92 7 8 5 1.03 9.86 -2 1 1 true +small molecule DB04468 Afimoxifene 5.44 -5.1 3.03e-03 g/l 387.514 32.7 130.41 45.44 8 3 1 9.45 8.66 1 3 1 +small molecule DB04469 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 2.88 -3.1 2.31e-01 g/l 274.315 53.35 77.4 30.23 5 3 0 1.99 0 2 1 true +small molecule DB04470 CRA_10656 1.02 -4.7 7.57e-03 g/l 324.377 112.58 125.28 36.4 5 4 3 9.16 10.6 1 3 1 true +small molecule DB04471 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol 6.04 -4.5 1.22e-02 g/l 428.5659 35.94 131.3 49.66 6 4 1 9.63 8.77 1 5 1 +small molecule DB04472 (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol 2.05 -1.9 2.70e+00 g/l 208.1741 95.48 52.45 18.73 4 5 1 13.73 -3.5 0 1 1 true +small molecule DB04473 Alpha-L-Fucose -2.4 0.7 8.27e+02 g/l 164.1565 90.15 34.38 15.21 0 5 4 11.3 -3.6 0 1 1 true +small molecule DB04474 1-Anilino-8-Naphthalene Sulfonate 1.54 -4.3 1.51e-02 g/l 299.344 66.4 81.62 30.34 3 4 2 -2 -0.083 -1 3 1 true +small molecule DB04476 Trencam-3,2-Hopo 0.42 -1.4 6.71e+00 g/l 153.1354 83.55 39.1 14.14 1 3 3 8.32 -1.9 0 1 1 true +small molecule DB04477 N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine 2.42 -4.1 4.44e-02 g/l 560.601 152.88 150.18 59.01 8 10 4 13.3 4.83 0 6 1 +small molecule DB04478 Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine -0.66 -1.5 8.78e+00 g/l 301.365 89.87 76.28 30.97 2 7 1 13.55 4.82 0 2 1 true +small molecule DB04479 4-Nitro-Inden-1-One 1.52 -2.6 4.02e-01 g/l 175.1409 62.89 48.14 15.81 1 3 0 14.49 -7.4 0 2 1 true +small molecule DB04480 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole 4.37 -4.5 8.69e-03 g/l 293.3381 30.71 95.08 31.57 2 2 0 1.81 0 4 1 true +small molecule DB04481 Meso-Erythritol -2 0.98 1.16e+03 g/l 122.1198 80.92 26.48 11.62 3 4 4 13.04 -3 0 0 1 true +small molecule DB04482 Cmp-2-Keto-3-Deoxy-Octulosonic Acid -2.8 -1 4.96e+01 g/l 543.3732 291.59 108.36 46.76 9 15 9 1.47 -0.77 -2 3 0 +small molecule DB04483 2-Deoxy-2-Fluoro-Beta-D-Mannose -1.9 0.15 2.57e+02 g/l 182.1469 90.15 34.23 15.55 1 5 4 11.02 -3 0 1 1 true +small molecule DB04484 L-Phenylalaninol 0.61 -1.2 1.03e+01 g/l 151.2056 46.25 45.25 17.12 3 2 2 15.12 9.41 1 1 1 true +small molecule DB04485 Deoxythymidine -1.3 -0.56 6.68e+01 g/l 242.2286 99.1 55.41 23 2 5 3 9.96 -3 0 2 1 true -0.93 +small molecule DB04486 (2s)-2,8-Diaminooctanoic Acid -2.3 -1.2 1.10e+01 g/l 174.2407 89.34 47.01 20.19 7 4 3 2.84 10.29 1 0 1 true +small molecule DB04487 N-Methylleucine -1.4 -0.62 3.50e+01 g/l 145.1995 49.33 38.95 16.09 4 3 2 2.42 10.58 0 0 1 true +small molecule DB04488 (6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate -1.5 -2.5 1.69e+00 g/l 487.504 212.71 144.27 47.42 13 8 3 3.02 8.14 -1 2 0 true +small molecule DB04489 Guanidinoethylmercaptosuccinic acid -1.2 -2.1 1.93e+00 g/l 235.261 136.5 64.52 22.56 7 7 5 3.91 12.11 -1 0 1 true +small molecule DB04490 3-(Mercaptomethylene)Pyridine 1.44 -1.9 1.62e+00 g/l 125.191 12.89 36.75 13.22 1 1 1 9.92 4.86 0 1 1 true +small molecule DB04491 Diisopropylphosphono Group 0.93 -1.4 7.09e+00 g/l 166.1553 35.53 39.87 16.67 4 1 0 -7.8 0 0 1 true +small molecule DB04492 2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose -2 -0.85 4.29e+01 g/l 301.271 162.62 57.02 26.09 4 8 5 -1.9 -0.75 -1 1 1 true +small molecule DB04493 Fructose-6-Phosphate -2.1 -0.89 3.34e+01 g/l 260.1358 156.91 47.23 20.82 4 8 6 1.22 -3.5 -2 1 1 +small molecule DB04494 Mo(Vi)(=O)(Oh)2 Cluster -1.4 145.95 57.53 6.57 5.53 0 3 2 10.32 6 0 1 true +small molecule DB04495 RU81843 2.68 -5.9 6.64e-04 g/l 579.5806 145.27 153.47 59.75 10 6 4 1.79 -1.4 -2 4 1 +small molecule DB04496 4-Phospho-D-Erythronohydroxamic Acid -1.9 -1.3 1.14e+01 g/l 231.0979 156.55 40.81 17.66 5 7 6 1.47 -3.6 -2 0 1 +small molecule DB04497 2'-Monophosphoadenosine-5'-Diphosphoribose -1.3 -2.1 5.84e+00 g/l 640.3036 339.3 121.69 51 11 16 10 0.66 4.92 -4 4 0 +small molecule DB04498 Aspartate Semialdehyde -2.2 -0.72 2.62e+02 g/l 1381.2445 661.94 283.99 131.29 24 40 25 11.56 -3.7 0 8 0 +small molecule DB04499 R-Styrene Oxide 1.72 -2 1.26e+00 g/l 120.1485 12.53 35.33 12.94 1 1 0 -4.2 0 2 1 true +small molecule DB04500 4-acetamidobenzoic acid 1.14 -2.1 1.36e+00 g/l 179.1727 66.4 48.18 17.82 2 3 2 4.16 -4.4 -1 1 1 true 1.31 +small molecule DB04501 Camphane 4.55 -4.5 4.37e-03 g/l 138.2499 0 43.8 17.59 0 0 0 0 2 1 true +small molecule DB04502 WRR-204 4.54 -7 5.70e-05 g/l 600.724 110.8 164.97 64.37 16 4 2 13.16 -3.6 0 4 0 +small molecule DB04503 Sp-722 -0.47 -2.9 6.11e-01 g/l 428.414 178.38 96.72 40.68 8 9 4 2.4 -1.3 -3 2 1 true +small molecule DB04504 (3s)-2,3,4,5-Tetrahydropyridin-3-Amine -0.25 -0.82 1.48e+01 g/l 98.1463 38.38 29.19 10.97 0 2 1 9.71 2 1 1 true +small molecule DB04505 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine 2.93 -4.2 2.41e-02 g/l 415.873 97.31 111.79 42.98 8 7 1 18.59 5.06 0 3 1 true +small molecule DB04506 Chlorophyll B +small molecule DB04508 Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside -0.56 -0.98 2.16e+01 g/l 208.232 79.15 47.67 19.58 2 5 3 11.65 -3.7 0 1 1 true +small molecule DB04509 N-Methylnaloxonium 0.81 -4.3 2.08e-02 g/l 342.4089 66.76 104.64 36.23 2 4 2 7.4 -3.9 1 5 1 true +small molecule DB04510 3-Phosphoglyceric Acid -2.3 -0.95 2.10e+01 g/l 186.0572 124.29 31.26 13.46 4 6 4 1.3 -4.2 -3 0 1 true +small molecule DB04511 N-Succinyl Methionine -0.41 -2 2.31e+00 g/l 249.284 103.7 57.92 24.65 8 5 3 3.54 -1.5 -2 0 1 true +small molecule DB04512 2-Isobutyl-3-Methoxypyrazine 2.11 -0.9 2.09e+01 g/l 166.2203 35.01 46.89 18.38 3 3 0 0.98 0 1 1 true +small molecule DB04513 N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide 2.49 -5.3 1.72e-03 g/l 340.868 72.19 91.03 36.12 7 3 2 9.72 10.38 1 2 1 true +small molecule DB04514 Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester -1.8 -2.1 4.47e+00 g/l 589.4067 289.85 124.28 50.99 8 14 8 2.01 1.36 -1 5 0 +small molecule DB04515 6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose -1.6 0.61 7.23e+02 g/l 178.1831 79.15 39.13 17.16 1 5 3 11.33 -3.6 0 1 1 true +small molecule DB04516 2-Deoxy-Glucitol-6-Phosphate -2.1 -0.94 2.82e+01 g/l 246.1523 147.68 48.18 20.79 7 7 6 1.49 -2.4 -2 0 1 +small molecule DB04517 Dipyrromethane Cofactor 0.18 -4 4.07e-02 g/l 420.4132 173.92 103.32 42.23 12 10 4 2.6 6.63 -4 2 1 true +small molecule DB04518 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol 3.25 -4.3 1.58e-02 g/l 298.363 70.93 81.92 31.42 3 5 2 9.63 2.69 0 3 1 true +small molecule DB04519 Caprylic acid 2.92 -2.2 9.07e-01 g/l 144.2114 37.3 40.28 17.4 6 2 1 5.19 -1 0 1 true 3.05 4.89 (at 25 °C) +small molecule DB04520 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione 0.44 -1.4 1.12e+01 g/l 260.2884 69.64 68.88 26.77 2 3 2 9.49 -4 0 3 1 true +small molecule DB04521 GSHNA -2.8 -2.9 5.94e-01 g/l 463.546 188.28 110.91 48.77 15 9 6 1.81 9.31 -1 1 0 +small molecule DB04522 Phosphonoserine -2.3 -0.97 1.99e+01 g/l 185.0725 130.08 32.91 13.97 4 6 4 1.2 9.39 -2 0 1 true +small molecule DB04523 Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate 2.72 -2.9 3.36e-01 g/l 241.3266 55.4 65.44 26.93 5 2 1 13.95 -7.4 0 1 1 true +small molecule DB04524 Malonyl-Coenzyme A -0.62 -2.4 3.80e+00 g/l 853.58 400.93 178.55 74.19 22 19 10 0.82 4.97 -5 3 0 +small molecule DB04525 2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid 1.13 -4.8 9.10e-03 g/l 599.6289 208.43 152.37 60.88 19 10 6 2.99 -1.7 -3 2 0 +small molecule DB04526 L-Glycero-D-Manno-Heptopyranose -2.8 0.36 4.85e+02 g/l 210.1819 130.61 41.89 19.11 2 7 6 11.29 -3 0 1 1 +small molecule DB04527 Beta-Hydroxyasparagine -3.2 -0.18 9.71e+01 g/l 148.1173 126.64 29.69 12.51 3 5 4 1.76 7.89 0 0 1 true +small molecule DB04528 2,4-Dinitrophenol 1.89 -2.7 3.76e-01 g/l 184.1064 111.87 42.69 14.48 2 5 1 4.04 -7.8 -1 1 1 true 1.67 4.09 (at 25 °C) +small molecule DB04529 Desvancosaminyl Vancomycin 1.6 -3.8 2.26e-01 g/l 1306.07 486.01 310.95 121.78 11 21 18 3.08 8.29 0 9 0 +small molecule DB04530 S,S-(2-Hydroxyethyl)Thiocysteine -2.5 -0.74 3.60e+01 g/l 197.276 83.55 47.38 19.35 6 4 3 2.04 9.04 0 0 1 true +small molecule DB04531 Benzylcysteine -0.84 -2.3 1.07e+00 g/l 211.281 63.32 57.54 22.67 5 3 2 2.42 9.14 0 1 1 true +small molecule DB04532 Indole 2.29 -1.3 5.31e+00 g/l 116.1399 12.89 35.64 12.44 0 1 0 5.39 0 2 1 true 2.14 +small molecule DB04533 2-Amino-P-Cresol 0.77 -0.51 3.84e+01 g/l 123.1525 46.25 37.78 13.29 0 2 2 10.69 4.74 0 1 1 true +small molecule DB04534 5-Nitroindazole 1.9 -1.5 4.76e+00 g/l 162.1256 71.6 42.82 14.09 1 4 0 1.03 0 2 1 true +small molecule DB04537 L-Tryptophanamide 0.35 -1.9 2.63e+00 g/l 203.2404 84.9 58.03 21.55 3 2 3 15.95 7.97 1 2 1 true +small molecule DB04538 2s,3s-3-Methylaspartic Acid -3.3 -0.18 9.74e+01 g/l 147.1293 100.62 31.11 13.14 3 5 3 1.87 9.68 -1 0 1 true +small molecule DB04539 Glyphosate 0.04 -1.3 1.07e+01 g/l 170.081 111.44 42.77 13.37 4 5 4 -0.58 6.34 -2 0 1 true -4.00 0.8 +small molecule DB04540 Cholesterol 7.02 -7.1 2.79e-05 g/l 386.6535 20.23 120.62 49.99 5 1 1 18.2 -1.4 0 4 1 +small molecule DB04541 (8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione -1.6 0.11 1.97e+02 g/l 154.1665 49.41 37.79 15.12 0 2 1 11.35 -4.2 0 2 1 true +small molecule DB04542 3'-Azido-3'-Deoxythymidine-5'-Diphosphate 0.55 -1.8 6.79e+00 g/l 427.2011 201.36 83.45 33.74 7 10 4 1.77 -4.2 -2 2 1 true +small molecule DB04543 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One 0.26 -3.1 2.20e-01 g/l 288.328 122.18 80.74 29.14 3 5 4 11.18 5.91 0 3 1 true +small molecule DB04544 1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide -2.6 -0.28 1.38e+02 g/l 264.2325 162.34 55.19 23.74 3 7 6 10.98 -2 0 1 1 +small molecule DB04545 (3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol -1.7 0.56 5.38e+02 g/l 147.1723 72.72 35.5 14.68 1 4 4 13.52 8.8 1 1 1 true +small molecule DB04546 3-Deaza-Adenosine -0.86 -1.3 1.25e+01 g/l 266.2533 126.65 64.42 25.55 2 7 4 12.46 7.28 1 3 1 true +small molecule DB04547 Inhibitor Bea409 4.33 -6 8.48e-04 g/l 778.977 175.32 207.37 85.26 19 8 6 11.61 -3.7 0 4 0 +small molecule DB04548 4-Deoxy-D-Glucuronic Acid -2.2 0.42 4.72e+02 g/l 178.14 107.22 34.69 15.63 1 6 4 3.37 -3.3 -1 1 1 true +small molecule DB04549 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide 2.24 -4.4 1.27e-02 g/l 344.309 89.26 77.45 30.06 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB04550 Delta-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) 2.64 569.67 37.54 120.37 42.28 1 1 0 4.27 2 7 1 +small molecule DB04551 Fructose-1,6-Diphosphate -1.5 -1.3 1.61e+01 g/l 340.1157 203.44 58.11 25.58 6 10 7 0.89 -3.7 -4 1 0 +small molecule DB04552 Niflumic Acid 4.33 -3.5 8.83e-02 g/l 282.218 62.22 65.93 24.21 4 4 2 1.88 5.51 -1 2 1 true 4.43 2.5 hours +small molecule DB04553 2-Oxobutanoic Acid 0.07 -0.11 7.92e+01 g/l 102.0886 54.37 22.62 9.2 2 3 1 3.19 -9.7 -1 0 1 true +small molecule DB04554 8-Bromoadenosine-5'-Diphosphate -1 -2.3 2.76e+00 g/l 506.097 232.6 92.57 37.46 6 12 6 1.77 4.07 -2 3 0 +small molecule DB04555 Cytidine-5'-Diphosphate -1.4 -1.6 1.01e+01 g/l 403.1764 221.67 76.29 31.6 6 11 6 1.77 -0.52 -2 2 0 +small molecule DB04556 3-[(1s)-1-(Dimethylamino)Ethyl]Phenol 1.77 -0.64 3.79e+01 g/l 165.2322 23.47 51 18.84 2 2 1 9.52 8.6 1 1 1 true +small molecule DB04557 Arachidonic Acid 6.8 -6.3 1.51e-04 g/l 304.4669 37.3 99.95 37.37 14 2 1 4.82 -1 0 0 6.98 +small molecule DB04558 Phenylmercury 0.55 -0.74 5.07e+01 g/l 277.69 0 25.47 10.76 0 0 0 0 1 1 true +small molecule DB04559 N-(Chlorophenyl)-N'-Hydroxyguanidine 1.52 -2.5 6.35e-01 g/l 185.611 68.14 69.25 17.61 1 4 4 14.81 8.3 1 1 1 true +small molecule DB04560 4,7-Dioxosebacic Acid -0.27 -1.9 2.94e+00 g/l 230.2146 108.74 52.43 22.3 9 6 2 3.97 -7.1 -2 0 1 true +small molecule DB04561 4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid -2.4 -1 2.98e+01 g/l 329.2409 176.78 66.82 29.01 5 9 7 1.3 -0.39 -1 1 1 +small molecule DB04562 Tricarballylic Acid -0.56 -0.67 3.78e+01 g/l 176.1241 111.9 34.38 14.79 5 6 3 3.59 -3 0 1 true +small molecule DB04563 CRA_9678 1 -4.9 5.33e-03 g/l 386.199 127.69 125.17 35.71 4 5 2 3.18 11.15 0 3 1 true +small molecule DB04564 Gluconolactone -2.2 0.52 5.86e+02 g/l 178.14 107.22 34.78 15.63 1 5 4 11.62 -3 0 1 1 true +small molecule DB04565 4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid -0.38 -2.5 7.88e-01 g/l 252.2234 115.73 64.74 24.3 4 5 4 4.02 -3.4 -1 1 1 true +small molecule DB04566 Inosinic Acid -2 -2.1 3.05e+00 g/l 348.206 175.73 72.2 29.13 4 9 5 1.32 0.51 -2 3 1 true 2.4 +small molecule DB04567 Chromophore (Gly-Tyr-Gly) 0.42 -2.8 4.77e-01 g/l 303.3132 116.22 80.96 31.17 5 6 3 9.23 7.36 1 2 1 true +small molecule DB04568 5-Aminoimidazole Ribonucleoside -1.5 -0.85 3.07e+01 g/l 215.2065 113.76 49.56 20.19 2 6 4 12.45 7.91 1 2 1 true +small molecule DB04569 Formic Acid Benzyl Ester 1.72 -1.8 2.20e+00 g/l 136.1479 26.3 37.53 13.97 3 1 0 -6.8 0 1 1 true +small molecule DB04570 Latamoxef 0.22 -2.8 7.51e-01 g/l 520.473 206.3 133.7 47.24 9 12 4 2.92 -1.7 -2 4 0 -0.58 1.6 hours +small molecule DB04571 Trioxsalen 3.26 -3.6 6.27e-02 g/l 228.2433 39.44 64.86 24.77 0 1 0 -2.7 0 3 1 true +small molecule DB04572 Thiotepa 0.17 -1.3 9.27e+00 g/l 189.218 9.03 50.72 18.3 3 3 0 -0.3 0 3 1 true 0.53 1.5 to 4.1 hours +small molecule DB04573 Estriol 2.54 -3.4 1.19e-01 g/l 288.3814 60.69 81.27 33.07 0 3 3 10.33 -3.2 0 4 1 true 2.45 +small molecule DB04574 Estropipate 0.29 -4.8 5.90e-03 g/l 350.429 80.67 89.07 36.64 2 4 1 -1.7 -7.5 -1 4 1 true +small molecule DB04575 Quinestrol 5.19 -5.4 1.57e-03 g/l 364.5204 29.46 108.27 44.02 2 2 1 17.59 -1.7 0 5 1 +small molecule DB04576 Fleroxacin 0.24 +small molecule DB04577 1-(1-phenylcyclopentyl)methylamine 2.88 -3.5 6.00e-02 g/l 175.2701 26.02 55.56 21.01 2 1 1 9.47 1 2 1 true +small molecule DB04578 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 1.35 -3.8 5.20e-02 g/l 355.406 89.42 97.15 36.82 5 3 2 15.25 8.81 1 3 1 true +small molecule DB04579 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}- -0.34 -1.5 1.17e+01 g/l 376.4021 162.26 88.55 37.85 12 7 5 3.81 -2.7 -1 0 1 true +small molecule DB04580 1-Methyl-2-quinolone 1.36 -1.1 1.21e+01 g/l 159.1846 20.31 48.4 16.83 0 1 0 -1.6 0 2 1 true 1.45 +small molecule DB04581 1-benzylimidazole 1.58 -2 1.47e+00 g/l 158.1998 17.82 48.52 17.07 2 1 0 6.75 0 2 1 true 1.60 6.7 +small molecule DB04582 IMAZAQUIN 2.58 -3.7 6.04e-02 g/l 311.3352 91.65 84.11 32.82 3 5 2 3.67 1.77 -1 3 1 true +small molecule DB04583 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID 3.52 -5.5 9.15e-04 g/l 317.338 80.39 92.66 34.67 4 3 2 3.81 -1.4 -1 3 1 true +small molecule DB04584 Phenyldehydroalanine 1.48 -2.5 5.00e-01 g/l 163.1733 63.32 46.68 16.67 2 3 2 2.83 7.73 0 1 1 true +small molecule DB04585 DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID -2.9 -2.2 1.17e+00 g/l 189.982 124.01 41.47 19 5 6 5 1.84 9.52 -1 0 1 true +small molecule DB04586 2-bromophenol 2.52 -1.4 7.60e+00 g/l 173.007 20.23 35.66 13.05 0 1 1 8.16 -6.7 0 1 1 true 2.35 8.45 (at 25 °C) +small molecule DB04587 2'-O-BUTYL-5-METHYLURIDINE +small molecule DB04588 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE 1.99 -4 4.73e-02 g/l 422.843 158.4 104.27 40.16 5 6 5 7.54 1.04 0 3 1 true +small molecule DB04590 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID 2.01 -4.2 2.96e-02 g/l 417.4308 126.89 119.87 41.82 9 8 4 3.78 12.52 0 3 1 true +small molecule DB04591 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE 2.81 -3.6 1.03e-01 g/l 439.4611 93.69 116.98 44.42 7 6 2 14.35 7.06 1 5 1 true +small molecule DB04592 3-Bromo-3-buten-1-ol 1.05 -0.71 2.94e+01 g/l 151.002 20.23 29.82 11.37 2 1 1 15.9 -2.4 0 0 1 true +small molecule DB04593 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID 0.09 -4.2 4.18e-02 g/l 587.691 241.41 174.64 61.4 15 10 8 4.03 12.93 1 2 0 +small molecule DB04594 3-hydroxyglutaric acid -1.2 0.06 1.72e+02 g/l 148.114 94.83 29.5 12.81 4 5 3 3.52 -2.9 -2 0 1 true +small molecule DB04595 (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER 2.21 -4.2 3.93e-02 g/l 680.791 197.83 181.45 72.02 18 7 5 11.71 -0.54 0 3 0 +small molecule DB04596 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID -1.8 -0.66 9.41e+01 g/l 426.3268 221.9 81.73 37.59 4 14 7 2.63 -3.7 -2 3 0 +small molecule DB04597 [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] -2.1 0.28 4.76e+02 g/l 250.2027 125.68 49.45 22.23 1 8 4 2.86 -3.7 -1 2 1 true +small molecule DB04598 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID 1.62 -2 1.86e+00 g/l 187.58 83.55 44.8 16.43 1 4 3 4.56 1.53 -1 1 1 true +small molecule DB04599 Aniracetam 0.55 -1.9 2.47e+00 g/l 219.2365 46.61 58.96 22.6 2 3 0 -4.8 0 2 1 true 1-2.5 hours +small molecule DB04600 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE 2.21 -3.5 1.44e-01 g/l 449.282 127.13 115.59 38.52 6 7 1 10.2 1.8 0 3 1 true +small molecule DB04601 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE 1.52 -3.2 2.39e-01 g/l 370.386 127.13 107.97 35.74 6 7 1 10.79 1.81 0 3 1 true +small molecule DB04602 PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE -1.4 -2.1 2.83e+00 g/l 374.2896 169.08 85.45 34.29 5 10 4 1.26 9.19 -1 3 1 true +small molecule DB04603 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE +small molecule DB04604 5-iodotubercidin -0.38 -2 3.61e+00 g/l 392.1498 126.65 78.73 31.07 2 7 4 12.46 6.56 0 3 1 true +small molecule DB04605 5-Aminoisoquinoline 1.27 -1.7 3.03e+00 g/l 144.1732 38.91 45.05 15.21 0 2 1 5.48 0 2 1 true +small molecule DB04606 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) 1.01 -4.7 1.32e-02 g/l 613.728 222.35 172.77 64.89 16 8 7 9.67 11.38 1 3 0 +small molecule DB04607 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE 4.57 -5.7 9.96e-04 g/l 461.321 106.56 117.08 45.42 5 5 2 10.75 5.15 0 4 1 true +small molecule DB04608 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE 3.3 -4.8 4.68e-03 g/l 328.3209 82.19 93.85 34.46 1 3 3 8.13 -5.6 0 5 1 true +small molecule DB04609 INHIBITOR Q8467 OF DUPONT MERCK 3.83 -5.3 2.81e-03 g/l 596.739 106 167.53 63.47 10 5 3 9.46 0.014 0 6 0 +small molecule DB04610 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin 0.63 -3.2 1.76e-01 g/l 313.3544 112.1 96.28 32.9 4 6 4 10.92 3.65 0 3 1 true +small molecule DB04612 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE 3.22 -4.9 7.41e-03 g/l 534.6896 99.77 150.04 60 9 5 3 12.39 8.6 1 4 1 +small molecule DB04613 (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER 2.33 -4.1 4.96e-02 g/l 631.7602 184.94 166.87 67.17 18 6 5 11.89 -0.51 0 2 0 +small molecule DB04614 (R)-tacrine(10)-hupyridone 6.89 -5.8 7.51e-04 g/l 500.718 66.05 155.8 61.12 13 4 3 11.33 9.94 2 5 0 +small molecule DB04615 (S)-tacrine(10)-hupyridone 6.89 -5.8 7.51e-04 g/l 500.718 66.05 155.8 60.16 13 4 3 11.33 9.94 2 5 0 +small molecule DB04616 TACRINE(8)-4-AMINOQUINOLINE 7.38 -5.9 5.97e-04 g/l 452.6336 49.84 143.35 54.49 11 4 2 8.97 2 5 0 +small molecule DB04617 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM 1.14 -8.3 1.95e-06 g/l 327.5068 53.81 116.15 41.7 9 1 3 10.23 2 3 1 true +small molecule DB04618 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE -2.7 -0.96 1.05e+02 g/l 969.886 479.47 202.43 89.43 15 29 20 11.18 7.33 1 6 0 +small molecule DB04619 ACETOPHENONE 1.65 -1.9 1.36e+00 g/l 120.1485 17.07 36.46 13.05 1 1 0 16.1 -7.4 0 1 1 true +small molecule DB04620 Cycloleucine -2.3 0.12 1.71e+02 g/l 129.157 63.32 32.46 13.23 1 3 2 2.48 9.83 0 1 1 true -2.28 2.62 +small molecule DB04622 N-ACETYLHISTAMINE -0.46 -1.7 2.83e+00 g/l 153.1817 57.78 41.67 16.22 3 2 2 12.94 6.75 0 1 1 true +small molecule DB04623 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE 3.09 -5.4 2.45e-03 g/l 625.7108 135.22 170.55 66.75 14 6 4 12.23 1.62 0 6 0 +small molecule DB04624 DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) 2.86 -3.4 1.59e-01 g/l 414.4053 141.36 107.78 42.57 7 7 4 9.21 -2.7 0 3 1 true +small molecule DB04626 Apramycin -2.8 -1 5.33e+01 g/l 539.5771 283.64 120.91 54.29 6 16 11 12.29 9.73 5 4 0 8.5 +small molecule DB04627 Cyclouridine -1.6 -0.6 5.62e+01 g/l 226.1861 91.59 49.78 20.47 1 7 2 12.98 -3 0 3 1 true +small molecule DB04628 Allosamidin -2.3 -1.2 3.94e+01 g/l 622.6194 261.56 138.71 60.6 9 16 9 11.81 6.81 1 4 0 +small molecule DB04629 Aplyronine A 6.39 -5.8 1.60e-03 g/l 1076.4449 200.14 301.89 123.09 25 12 2 14.33 6.99 0 1 0 +small molecule DB04630 Aldosterone 1.54 -3.4 1.48e-01 g/l 360.444 91.67 96.79 38.87 3 5 2 13.82 -2.9 0 4 1 true 1.08 +small molecule DB04631 Atpenin A5 2.13 -4.1 3.03e-02 g/l 366.237 84.86 99.1 34.9 8 5 2 6.08 -4.7 -1 1 1 true +small molecule DB04632 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE 3.37 -4.2 2.80e-02 g/l 471.544 90.9 124.52 47.59 6 5 3 8.1 11 1 4 1 true +small molecule DB04633 N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine 0.99 -2.4 8.81e-01 g/l 201.3522 36.09 63.89 27.1 11 3 3 11.1 3 0 1 true +small molecule DB04634 N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE 1.03 -2.2 1.28e+00 g/l 223.2252 75.63 56.18 22.5 5 3 2 3.75 -1 1 1 true +small molecule DB04636 Glutamine t-butyl ester -0.27 -1.1 1.44e+01 g/l 202.2508 95.41 51.68 21.46 6 3 2 16.46 7.18 1 0 1 true +small molecule DB04637 6-Bromo-1-hexanol 2.35 -2.2 1.14e+00 g/l 181.071 20.23 39.3 16.63 5 1 1 16.84 -2 0 0 1 true +small molecule DB04638 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE 4.19 -3 2.50e-01 g/l 222.3233 40.46 67.35 26.29 2 2 2 10.36 -5.5 0 1 1 true +small molecule DB04639 Biphenylalanine 0.1 -3.6 5.87e-02 g/l 241.2851 63.32 70.25 26.67 4 3 2 2.49 9.44 0 2 1 true +small molecule DB04640 Naphthalene-2,6-disulfonic acid -1.9 -2.9 3.41e-01 g/l 288.297 108.74 63.75 26.03 2 6 2 -2.8 -2 2 1 true +small molecule DB04641 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID 2.38 -2.6 4.90e-01 g/l 204.1788 77.76 53.73 19.77 1 4 3 2.69 -5.5 -1 2 1 true +small molecule DB04642 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID 5.21 -6.5 1.62e-04 g/l 487.761 104.73 120.05 47.6 10 5 3 3.94 -4.9 -1 2 1 +small molecule DB04643 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID 4.52 -5.8 7.14e-04 g/l 445.681 104.73 106.25 42.63 7 5 3 3.66 -4.8 -1 2 1 true +small molecule DB04644 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID 4.02 -5.4 1.92e-03 g/l 439.289 104.73 111.53 44.5 7 5 3 4.28 -4.8 -1 2 1 true +small molecule DB04645 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID 4.23 -5.7 8.36e-04 g/l 439.289 104.73 111.09 44.26 8 5 3 4.19 -4.8 -1 2 1 true +small molecule DB04646 Dibromothymoquinone 3.01 -3.4 1.32e-01 g/l 321.993 34.14 64.11 24.3 1 2 0 0 1 1 true +small molecule DB04647 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA 1.17 -4.4 2.37e-02 g/l 580.436 212.62 141.61 60.95 19 8 7 3.72 -0.81 -1 1 0 +small molecule DB04648 S-propylamine-L-cysteine -1.2 -0.72 3.11e+01 g/l 164.269 72.27 45.87 19.22 6 3 3 15.1 10.25 2 0 1 true +small molecule DB04649 TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S -3.2 -2.8 6.59e-01 g/l 440.4542 233.35 119.33 42.79 8 11 8 3.33 12.25 1 2 0 +small molecule DB04650 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID 0.17 -2.3 1.22e+00 g/l 244.311 78.43 60.05 24.94 5 3 3 4.4 -1.9 -1 2 1 true +small molecule DB04651 BIOTINOL-5-AMP -1 -2.5 1.90e+00 g/l 559.533 216.2 130.6 54.01 11 10 6 1.92 4.99 -1 5 0 +small molecule DB04652 (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE 2.09 -3.9 4.60e-02 g/l 346.4605 74.6 96 38.79 2 4 2 13.86 -0.26 0 4 1 true +small molecule DB04653 CBZ-LEU-LEU-TYR-CH2F 3.02 -4.9 6.56e-03 g/l 541.6789 136.99 149.15 60.08 16 6 5 9.51 7.54 1 2 0 +small molecule DB04654 4-PIPERIDIN-4-YLBUTANAL 1.75 -1.9 1.98e+00 g/l 155.2374 29.1 45.93 18.49 4 2 1 15.52 10.26 1 1 1 true +small molecule DB04655 METOPRINE, METHODICHLOROPHEN 2.87 -3.5 7.58e-02 g/l 269.13 77.82 71.72 26.07 1 4 2 17.21 7.93 1 2 1 true +small molecule DB04656 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID 0.35 -1.9 4.11e+00 g/l 310.3423 107.22 78.25 31.89 6 6 4 3.51 -3.2 -1 2 1 true +small molecule DB04657 Carboxin 1.65 -2.6 5.36e-01 g/l 235.302 38.33 69.1 24.87 2 2 1 13.24 -2.1 0 2 1 true 2.14 +small molecule DB04658 (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL -1.8 0.62 7.33e+02 g/l 175.1824 92.95 39.07 16.66 0 5 5 12.13 8.57 1 2 1 true +small molecule DB04659 (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE -1 -2.3 1.90e+00 g/l 407.459 156.88 93.82 38.02 7 8 5 -3.4 0.072 -1 2 1 true +small molecule DB04660 Glycerylphosphorylcholine -2.5 -1.9 4.04e+00 g/l 258.2292 96.22 69.8 25.11 8 4 3 1.86 -3 0 0 1 true +small molecule DB04661 Cis-tetracosenoyl sulfatide 5.95 -6.5 2.72e-04 g/l 890.301 192.08 246.11 108.71 42 10 6 -1.9 0.025 -1 1 0 +small molecule DB04662 OLOMOUCINE II 3 -3.1 2.68e-01 g/l 370.4487 108.12 108.13 41.11 8 7 4 9.23 5.55 0 3 1 true +small molecule DB04663 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM -2.1 -1 2.64e+01 g/l 274.1193 173.98 47.18 21.01 4 9 6 1.21 -3.7 -3 1 1 +small molecule DB04664 Cyclohexyl-pentyl-maltoside 0.28 -2 4.92e+00 g/l 494.573 178.53 117.31 53.29 11 11 7 11.94 -3 0 3 0 +small molecule DB04665 2H-1-BENZOPYRAN-2-ONE 1.72 -2.2 1.00e+00 g/l 146.1427 26.3 41.55 14.36 0 1 0 -6.9 0 2 1 true +small molecule DB04666 CHROMOPHORE (LYS-TYR-GLY) +small molecule DB04667 CHROMOPHORE (HIS-TYR-GLY) +small molecule DB04668 CHROMOPHORE (GLU-TYR-GLY) +small molecule DB04669 TRIAZOLOPYRIMIDINE 0.7 -4.9 5.29e-03 g/l 382.237 70.59 117.91 36.25 4 4 2 8.77 5.02 1 4 1 true +small molecule DB04671 L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE +small molecule DB04672 cyclic 3',5'-thymidine monophosphate -0.98 -1.8 4.64e+00 g/l 304.1932 125.4 66.19 25.93 4 6 3 1.24 -4.2 -2 2 1 true +small molecule DB04673 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE 1.96 -3.8 7.35e-02 g/l 482.943 112.15 123.45 48.71 3 6 1 9.63 4.34 0 5 1 true +small molecule DB04674 2-HYDROXY-3,5-DIIODOBENZOIC ACID 3.13 -3.4 1.55e-01 g/l 389.9138 57.53 62.02 23.86 1 3 2 2.51 -7.1 -1 1 1 true +small molecule DB04675 (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID 2.25 -5.2 6.39e-03 g/l 914.0956 279.07 237.49 98.18 13 13 7 2.9 -2 2 0 +small molecule DB04676 Dansyllysine -0.68 -3.7 7.82e-02 g/l 379.474 112.73 101.88 40.79 8 6 3 1.54 9.38 0 2 1 true +small molecule DB04677 N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE 3.23 -3.2 1.30e-01 g/l 189.2967 3.24 62.94 22.73 5 1 0 9.18 1 1 1 true +small molecule DB04678 H TYPE II TRISACCHARIDE -2.3 -0.45 1.86e+02 g/l 529.4896 257.32 110.31 50.15 7 15 10 11.44 -3.5 0 3 0 +small molecule DB04679 H TYPE I TRISACCHARIDE -2.6 -0.3 2.68e+02 g/l 531.5055 260.48 111.58 51.09 8 16 11 11.57 7.22 1 3 0 +small molecule DB04680 GALACTOSE GREASE 0.46 -1.7 6.89e+00 g/l 350.4046 125.68 83.99 38.42 12 7 4 12.21 -3 0 1 1 true +small molecule DB04681 BETA-METHYLLACTOSIDE -2.7 0.2 5.69e+02 g/l 356.3231 178.53 73.09 33.26 5 11 7 11.94 -3 0 2 0 +small molecule DB04682 Octylphenoxy polyethoxyethanol 4.16 -5.2 2.39e-03 g/l 382.5341 57.15 108.84 46.64 15 5 1 15.12 -2.7 0 1 1 true +small molecule DB04683 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE 8.02 -6.8 1.05e-04 g/l 746.9913 148.82 206.74 89.88 40 6 3 1.89 -3 -1 0 0 +small molecule DB04684 BIS(HEXAMETHYLENE)TRIAMINE 1.86 -3 2.10e-01 g/l 215.3788 64.07 68.02 29.03 12 3 3 10.95 3 0 1 true +small molecule DB04685 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE 4.3 -5.6 1.17e-03 g/l 472.5075 67.87 129.16 48.78 7 4 1 9.46 -4 0 5 1 +small molecule DB04686 CHROMOPHORE (ASP-TYR-GLY) +small molecule DB04687 DIMETHYL THIOPHOSPHATE 0.32 -1.2 9.93e+00 g/l 142.114 38.69 31.61 11.84 2 1 1 2.86 -1 0 1 true +small molecule DB04688 ECGONINE METHYL ESTER 0.14 0.47 5.87e+02 g/l 199.2469 49.77 51.34 21.05 2 3 1 14.6 9.04 1 2 1 true +small molecule DB04689 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID 6.67 -7 4.69e-05 g/l 521.6029 77.76 151.28 59.29 12 5 1 3.96 -4.5 -1 5 0 +small molecule DB04690 Camptothecin 1.91 -2.8 5.11e-01 g/l 348.352 79.73 94.49 36.4 1 4 1 11.71 3.07 0 5 1 true 1.74 +small molecule DB04691 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE +small molecule DB04692 (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER 2.04 -4.9 7.19e-03 g/l 558.6664 151.93 149.01 60.08 15 5 4 12.06 -0.56 0 2 0 +small molecule DB04693 (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE 3.2 -4.5 8.79e-03 g/l 274.3978 34.14 78.31 32.21 0 2 0 19.96 -7.1 0 4 1 true +small molecule DB04694 2,6-anhydro-3-deoxy-3-fluoronononic acid -2 -0.26 1.48e+02 g/l 270.209 147.68 50.96 22.6 4 8 6 3.57 -3 -1 1 1 +small molecule DB04695 FARNESYL THIOPYROPHOSPHATE 2.44 -3.5 1.38e-01 g/l 398.392 104.06 103.23 39.59 11 5 3 2.03 -2 0 1 true +small molecule DB04696 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN 6.9 -6.2 3.23e-04 g/l 560.619 66.76 127.54 47.36 2 3 2 7.78 -6.7 0 5 0 +small molecule DB04697 TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE 1.19 -4.7 1.47e-02 g/l 767.961 299.73 206.39 83.54 19 12 9 9.5 11.79 2 4 0 +small molecule DB04698 N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE 1.43 -3.5 1.12e-01 g/l 343.317 121.58 108.13 31.42 1 8 2 6.37 -1.9 0 4 1 true +small molecule DB04699 4-Butyrolactone -0.11 0.44 2.38e+02 g/l 86.0892 26.3 20.31 8.23 0 1 0 -7 0 1 1 true +small molecule DB04700 GLUTATHIONE SULFINATE -2.1 -1.3 1.63e+01 g/l 339.322 196.12 69.88 30.78 10 9 6 -0.22 9.31 -2 0 1 +small molecule DB04701 S-METHYL-GLUTATHIONE -2.8 -2.1 2.61e+00 g/l 321.35 158.82 73.77 31.25 10 7 5 1.82 9.31 -1 0 1 true +small molecule DB04702 S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE 1.59 -2.4 1.40e+00 g/l 330.275 104.06 79.43 30.34 8 5 3 2.03 -2 0 1 true +small molecule DB04703 HESPERIDIN +small molecule DB04704 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL 6.06 -5.8 5.71e-04 g/l 402.6529 40.46 122.3 51.1 5 2 2 18.2 -0.26 0 4 1 +small molecule DB04705 (3BETA)-CHOLEST-5-ENE-3,25-DIOL 5.95 -6.2 2.44e-04 g/l 402.6529 40.46 122.45 51.11 5 2 2 18.2 -1 0 4 1 +small molecule DB04706 (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL 5.61 -5.9 4.76e-04 g/l 402.6529 40.46 122.05 51.11 5 2 2 18.2 -0.83 0 4 1 +small molecule DB04707 HYDROXYFASUDIL -0.04 -2.7 6.59e-01 g/l 307.368 82.53 80.22 31.07 1 5 2 11.09 8.04 1 3 1 true +small molecule DB04708 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE 2.53 -5.9 7.27e-04 g/l 623.7379 139.98 173.74 66.98 13 6 4 13.94 1.95 0 6 0 +small molecule DB04709 (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE 3.28 -4.6 9.03e-03 g/l 350.3679 83.2 94.57 35.67 2 4 0 16.91 -1 0 5 1 true +small molecule DB04710 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER 1.35 -3.9 7.44e-02 g/l 618.7216 197.83 161.58 65.65 17 7 5 11.71 -0.54 0 2 0 +small molecule DB04711 Iodipamide 3.42 -5.6 3.06e-03 g/l 1139.7618 132.8 183.98 69.71 9 6 4 2.03 -3.4 -2 2 0 +small molecule DB04712 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE 0.12 -1.7 6.65e+00 g/l 305.3291 110.77 80 32.26 4 6 5 12.33 4.86 0 3 1 true +small molecule DB04713 4-IODOPHENYLALANINE -1.2 -3 2.74e-01 g/l 291.0857 63.32 58.48 22.87 3 3 2 1.27 9.44 0 1 1 true +small molecule DB04714 ISOPENTENYL PYROPHOSPHATE 0.04 -1.6 6.69e+00 g/l 246.0921 113.29 48.21 19.01 6 5 3 1.78 -2 0 1 true +small molecule DB04715 IMIDAZOPYRIDAZIN 1 2.88 -4.3 1.65e-02 g/l 306.3617 59.29 101.64 33.91 5 4 1 15.98 4.3 0 4 1 true +small molecule DB04716 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE 3.91 -4.6 7.47e-03 g/l 309.3375 57.78 87.16 32.83 1 2 2 10.28 3.91 0 4 1 true +small molecule DB04717 2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin -2.7 -1.4 2.92e+01 g/l 715.7907 374.37 164.53 72.47 16 21 14 13.09 10.48 7 4 0 +small molecule DB04718 (2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin -2.4 -1.4 2.77e+01 g/l 755.8545 360.38 176.59 77.86 15 21 14 13.09 10.66 7 5 0 +small molecule DB04719 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE 4.52 -4.9 5.65e-03 g/l 476.788 31.92 79.36 31.53 1 2 1 10.77 5 0 2 1 +small molecule DB04720 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE 4.88 -5.6 1.31e-03 g/l 479.812 28.68 77.69 31.13 1 1 1 8.94 3.1 0 2 1 +small molecule DB04721 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE 4.45 -4 4.64e-02 g/l 488.799 21.06 82.29 32.85 0 2 0 4.79 0 3 1 +small molecule DB04722 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE 4.3 -6.2 3.30e-04 g/l 497.322 92.05 124.18 46.43 8 4 2 12.33 -0.21 0 3 1 true +small molecule DB04723 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID 0.52 -3.1 2.01e-01 g/l 239.294 101.7 65.82 24.36 4 5 4 3.74 11.16 0 1 1 true +small molecule DB04724 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE 4 -5.1 4.22e-03 g/l 538.6798 81.75 158.68 60.06 8 4 2 15.72 0.48 0 5 1 +small molecule DB04725 Licofelone 5.39 -5.5 1.11e-03 g/l 379.879 42.23 108.79 41.8 4 2 1 4.83 -1 4 1 +small molecule DB04726 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE 0.52 -3.1 2.18e-01 g/l 256.26 74.13 72.09 26.33 0 5 1 6.97 0.77 -1 3 1 true +small molecule DB04727 N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA +small molecule DB04728 Lividomycin A -2.9 -1.1 6.61e+01 g/l 761.7697 406.24 165.56 74.38 12 23 15 12.02 9.99 5 5 0 +small molecule DB04729 GENTAMICIN C1A -2.2 -1.3 2.05e+01 g/l 449.5423 213.72 108.83 47.46 6 12 8 12.55 10 5 3 0 +small molecule DB04731 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE -1.8 -1.2 1.67e+01 g/l 258.1861 129.93 64.27 23.64 9 4 3 1.87 10 0 0 1 true +small molecule DB04732 N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID 1.89 -4.2 3.13e-02 g/l 441.328 111.13 117.38 46.86 8 5 4 13.77 -2 0 3 1 true +small molecule DB04733 1,6-DI-O-PHOSPHONO-D-MANNITOL -1.7 -1.3 1.62e+01 g/l 342.1316 214.44 60.15 25.59 9 10 8 1.19 -3.5 -4 0 0 +small molecule DB04734 Citraconic acid 0.21 -0.91 1.59e+01 g/l 130.0987 74.6 28.96 11.17 2 4 2 2.5 -2 0 1 true +small molecule DB04735 MONOGALACTOSYL-DIACYLGLYCEROL 7.58 -5.9 9.05e-04 g/l 688.9723 151.98 186.31 84.14 34 8 4 12.21 -3 0 1 0 +small molecule DB04736 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE -2.4 -2.3 4.18e+00 g/l 921.8993 419.36 205.48 87.72 24 21 13 1.92 9.52 -2 3 0 +small molecule DB04737 (S)-HYDROXY(PHENYL)ACETONITRILE 0.68 -1.4 5.89e+00 g/l 133.1473 44.02 37.68 13.56 1 2 1 11.8 -4.2 0 1 1 true +small molecule DB04738 Motuporin 2.07 -5 7.70e-03 g/l 773.9557 220.54 203.17 83.43 13 10 6 3.46 -0.63 -2 2 0 +small molecule DB04739 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE 3.32 -4.4 2.09e-02 g/l 479.5762 86.28 143.89 53.64 7 7 2 12.27 8.27 1 5 1 true +small molecule DB04740 MOXALACTAM (HYDROLYZED) 1.18 -3.1 3.62e-01 g/l 422.3429 192.05 95.75 38.46 8 11 5 2.48 -3.9 -3 2 1 +small molecule DB04741 Myxothiazol 5.38 -5.5 1.49e-03 g/l 487.678 87.33 149.97 55.01 12 5 1 15.91 1.42 0 2 1 true +small molecule DB04742 NITROCEFIN 0.93 -3.8 5.51e-02 g/l 326.391 95.83 78.94 30.73 6 5 2 3.57 -1.5 -1 2 1 true +small molecule DB04743 Nimesulide 2.56 -4.2 1.82e-02 g/l 308.31 101.22 76.31 28.87 4 4 1 6.86 -8.9 -1 2 1 true 2.60 1.8–4.7 hours +small molecule DB04744 2-HYDROXY-1,4-NAPHTHOQUINONE 1.21 -2 1.65e+00 g/l 174.1528 54.37 48.06 16.38 0 3 1 6.41 -6.6 -1 2 1 true +small molecule DB04745 2-OXOQUINOLINE 1.51 -1.8 2.45e+00 g/l 145.158 29.1 45.28 14.82 0 1 1 13.95 -2.2 0 2 1 true +small molecule DB04746 (10E,12Z)-octadeca-10,12-dienoic acid 7.1 -6.3 1.49e-04 g/l 280.4455 37.3 88.52 36.57 14 2 1 5.02 -1 0 0 +small molecule DB04747 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID 6.66 -6.1 2.33e-04 g/l 278.4296 37.3 89.64 36.18 13 2 1 4.95 -1 0 0 +small molecule DB04748 OXIMINOARYLSULFONAMIDE 3.17 -4.9 9.41e-03 g/l 698.896 155.74 185.98 74.3 15 8 3 7.05 2.89 0 4 0 +small molecule DB04749 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE 1.64 -2.1 1.29e+00 g/l 178.272 34.14 46.05 18.35 6 2 1 10.13 -6 0 0 1 true +small molecule DB04750 OREGON GREEN 488 CARBOXYLATE 2.94 -4.8 6.90e-03 g/l 412.2967 121.13 111.09 36.89 2 7 3 3.28 1.87 -3 4 1 true +small molecule DB04751 Purvalanol A 3.91 -3.8 5.57e-02 g/l 388.894 87.89 109.1 42.2 7 6 3 13.92 4.39 0 3 1 true +small molecule DB04752 Phosphatidyl ethanol 8.73 -6.9 8.06e-05 g/l 672.9127 119.36 190.01 81.55 36 5 2 1.32 -6.7 -2 0 0 +small molecule DB04753 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE -1 -1.5 1.26e+01 g/l 373.2552 162.7 81.86 32.96 4 10 5 1.73 -0.34 -1 4 1 true +small molecule DB04754 GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE -2 -2 3.45e+00 g/l 389.2579 190.75 81.79 33.78 4 12 5 1.67 2.64 -1 4 1 +small molecule DB04755 PROPYL-1-PHOSPHATE +small molecule DB04756 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID 4.38 -4.2 2.05e-02 g/l 330.12 88.02 76.09 29.52 5 6 3 3.87 -2.2 -1 2 1 +small molecule DB04757 GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE -1.9 -2 3.53e+00 g/l 375.2313 190.75 77.51 31.93 3 12 5 0.8 2.59 -1 4 1 +small molecule DB04758 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) 0.29 -4.4 2.12e-02 g/l 555.649 213.12 157.03 57.15 13 7 7 9.65 11.4 1 3 0 +small molecule DB04759 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) 1.97 -4.7 7.51e-03 g/l 374.4357 83.98 109.24 41.81 6 4 2 13.34 -2.8 0 3 1 true +small molecule DB04760 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) 2.67 -5.1 3.01e-03 g/l 410.4166 83.98 109.67 42.01 6 4 2 13.14 -2.8 0 3 1 true +small molecule DB04761 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] 0.23 -4.2 1.99e-02 g/l 348.3586 109.76 94.84 36.04 6 6 2 13.03 5.12 0 3 1 true +small molecule DB04762 N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE -2.1 -2.7 8.19e-01 g/l 378.2717 186.51 82.78 33.69 10 10 6 0.98 10.12 -3 1 1 +small molecule DB04763 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM -1.3 -6.3 1.52e-04 g/l 305.415 64.04 86.31 34.14 4 2 1 10.3 1 2 1 true +small molecule DB04764 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE 4.12 -5.7 8.03e-04 g/l 399.528 59.22 122.37 46.42 6 3 1 9.48 1 4 1 true +small molecule DB04765 N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE -2 -2.7 7.70e-01 g/l 392.2983 186.51 87.49 35.5 10 10 6 1 10.2 -3 1 1 +small molecule DB04767 N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID -0.1 -3.9 5.89e-02 g/l 487.637 174.47 136.29 51.28 13 7 6 8.59 11.37 1 1 0 +small molecule DB04768 Pyrithiamine Pyrophosphate -1.2 -2.9 6.11e-01 g/l 419.2867 168.97 99.13 37.42 8 8 4 1.78 5.54 -1 2 1 true +small molecule DB04769 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE 1.17 -3.4 1.11e-01 g/l 257.268 71.95 67.61 24.85 1 4 1 7.9 1.63 0 3 1 true +small molecule DB04770 O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL 3.23 -3.3 1.70e-01 g/l 355.4341 85.09 102.41 39.64 8 6 2 14 3.35 0 3 1 true +small molecule DB04771 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE 1.16 -4.2 3.09e-02 g/l 489.5679 188.73 131.2 52.01 12 8 4 13.89 11.28 1 2 1 true +small molecule DB04772 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE 0.86 -3.7 9.90e-02 g/l 494.651 159.98 131.54 52.93 12 7 4 9.18 11.29 1 2 1 true +small molecule DB04773 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE 0.42 -1.4 1.05e+01 g/l 276.283 110.13 63.41 27.63 10 5 2 3.91 -2.6 -1 0 1 true +small molecule DB04774 Reidispongiolide A 6.18 -6.3 4.36e-04 g/l 958.2675 154.59 271.13 107.7 18 11 0 16.57 -3.4 0 2 0 +small molecule DB04775 Reidispongiolide C 6.32 -6.6 2.17e-04 g/l 889.2055 134.28 253 101.49 16 10 0 16.57 -3.4 0 2 0 +small molecule DB04776 N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL 3.45 -3.2 2.40e-01 g/l 368.4759 79.1 110.38 42.13 8 6 2 14.33 5.4 0 3 1 true +small molecule DB04777 (R)-4-Nitrostyrene oxide 1.8 -2.3 8.85e-01 g/l 165.1461 58.35 42.65 15.38 2 3 0 -4.2 0 2 1 true +small molecule DB04778 SC45647 0.5 -3.1 2.74e-01 g/l 330.4246 102.57 96.77 36.58 9 6 6 12.19 9.62 1 2 1 +small molecule DB04779 ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE 1.16 -3.8 4.52e-02 g/l 275.345 75.96 67.04 26.8 6 4 1 -3.4 0.2 -1 1 1 true +small molecule DB04780 Sulfatide 5.57 -6.2 5.99e-04 g/l 908.317 212.31 246.48 112.8 43 11 7 -1.8 -3 -1 1 0 +small molecule DB04781 5-hydroxyvaleric acid -0.23 0.31 2.43e+02 g/l 118.1311 57.53 28.4 12.18 4 3 2 4.59 -2 -1 0 1 true +small molecule DB04782 (S)-4-Nitrostyrene oxide 1.8 -2.3 8.85e-01 g/l 165.1461 58.35 42.65 15.37 2 3 0 -4.2 0 2 1 true +small molecule DB04783 Sphinxolide B 5.31 -5.8 1.46e-03 g/l 960.2403 185.82 267.58 107.45 17 12 2 13.49 -2.9 0 2 0 +small molecule DB04784 Methylphenyl carbinol 1.58 -0.9 1.55e+01 g/l 122.1644 20.23 37.29 13.7 1 1 1 14.81 -2.9 0 1 1 true 1.42 +small molecule DB04785 Streptolydigin 1.98 -4.1 4.61e-02 g/l 600.6998 147.16 169.64 63.69 8 10 3 4.25 -0.26 -2 5 1 +small molecule DB04786 Suramin -0.12 -5.2 8.72e-03 g/l 1297.28 483.75 314.9 120.22 16 23 12 -3.5 -6 8 0 Approximately 36 to 60 days +small molecule DB04787 Tanaproget 3.72 -4 3.11e-02 g/l 297.375 49.98 88.42 32.33 1 2 1 10.79 -2.1 0 3 1 true +small molecule DB04788 Tagetitoxin -1.5 -1.1 3.75e+01 g/l 416.298 228.93 80.58 34.14 6 10 6 0.85 8.72 -2 2 0 +small molecule DB04789 5-methyltetrahydrofolate -0.58 -3.1 3.32e-01 g/l 459.4558 198.48 126.68 46.56 9 12 7 3.5 3.54 -2 3 0 +small molecule DB04790 2,5-bis-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol 0.31 -3.9 5.39e-02 g/l 382.4131 136.66 123.25 39.74 6 8 4 11.45 2 4 1 true +small molecule DB04791 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL 0.35 -3.9 5.24e-02 g/l 382.4131 136.66 123.25 39.97 6 8 4 11.89 2 4 1 true +small molecule DB04792 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL 0.35 -3.9 5.09e-02 g/l 382.4131 136.66 123.25 40.28 6 8 4 12.11 2 4 1 true +small molecule DB04793 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL 0.35 -3.9 5.24e-02 g/l 382.4131 136.66 123.25 40.17 6 8 4 11.89 2 4 1 true +small molecule DB04794 Bifonazole 4.92 -5.1 2.45e-03 g/l 310.3917 17.82 97.94 35.41 4 1 0 6.69 0 4 1 4.77 1-2 hours +small molecule DB04795 Thenoyltrifluoroacetone 2.37 -3.5 7.52e-02 g/l 222.184 34.14 44.26 16.74 4 2 0 7.17 -8 0 1 1 true 1.46 +small molecule DB04796 Inecalcitol 5.15 -5.2 2.58e-03 g/l 412.6047 60.69 125.74 49.74 5 3 3 14.33 -2.7 0 3 1 true +small molecule DB04797 Triazolopyridine 3.77 -3.7 7.05e-02 g/l 322.3363 56.22 90.5 32.38 3 3 0 2.86 0 4 1 true +small molecule DB04798 THIO-ATPA -0.01 -3.9 3.94e-02 g/l 244.311 100.89 83.64 24.44 4 4 2 2.29 8.96 -1 1 1 true +small molecule DB04799 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole 4.51 -5.3 1.86e-03 g/l 335.461 67.26 93.14 38.64 10 4 1 6.88 -0.81 -1 2 1 true +small molecule DB04800 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID 0.87 -2.4 1.08e+00 g/l 253.278 84.22 72.9 24.75 2 4 2 -1.8 3.08 -1 2 1 true +small molecule DB04801 (11E)-OCTADEC-11-ENOIC ACID 7.67 -6.4 1.23e-04 g/l 282.4614 37.3 87.4 37.1 15 2 1 4.95 -1 0 0 +small molecule DB04802 D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID +small molecule DB04803 Verdoheme 6.06 -5.8 1.22e-03 g/l 549.421 102 149.89 57.22 6 6 1 3.76 4.58 0 4 0 +small molecule DB04804 L-threo-2,3-diamino-butyric acid +small molecule DB04805 Virginiamycin factor S1 2.25 -3.8 1.39e-01 g/l 823.8901 224.72 213.24 83.68 6 10 4 7.53 1.57 0 6 0 +small molecule DB04806 (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE 1.18 -2.4 1.72e+00 g/l 408.629 115.17 83.7 33.94 3 6 5 12.2 -3 0 3 1 true +small molecule DB04807 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE -0.85 -1.5 1.40e+01 g/l 449.43 194.89 100.28 42.13 6 11 6 12.04 -3.5 0 3 0 +small molecule DB04808 Neamine -2.9 -0.5 1.01e+02 g/l 322.358 203.46 73.72 32.19 3 10 8 12.66 9.67 4 2 0 +small molecule DB04809 SALOPHEN-10-PROPIONATE IRON CHELATE 2.67 -5 3.58e-03 g/l 388.4159 95.5 119.46 40.28 7 6 3 4.49 -0.57 -1 3 1 true +small molecule DB04810 Salophen-10-carboxylate iron chelate 2.52 416.208 95.5 110.81 36.25 5 6 3 5.33 -1.7 -1 3 1 true +small molecule DB04811 Salophen iron chelate 2.87 372.198 58.2 103.55 33.79 4 4 2 16.84 -0.48 0 3 1 true +small molecule DB04812 Benoxaprofen 4.22 -4 3.17e-02 g/l 301.724 63.33 88.51 31.34 3 3 1 4.66 0.091 -1 3 1 true 3.23 +small molecule DB04813 Bithionol 6.12 -5.3 1.66e-03 g/l 356.052 40.46 81.92 31.3 2 2 2 4.89 -7.2 -1 2 1 4.82 +small molecule DB04814 Bunamiodyl 4.1 -5.4 2.30e-03 g/l 639.0059 66.4 116.2 43.5 6 3 2 2.37 -3.9 -1 1 0 +small molecule DB04815 Clioquinol 3.66 -3.1 2.64e-01 g/l 305.5 33.12 60.13 22.63 0 2 1 7.34 3.28 0 2 1 true +small molecule DB04816 Dantron 2.98 -2.9 3.05e-01 g/l 240.2109 74.6 65.11 23.19 0 4 2 9.09 -4.4 0 3 1 true +small molecule DB04817 Metamizole 1.07 -1.8 5.80e+00 g/l 333.339 83.99 78.92 31.11 4 6 0 -1.2 -0.44 -1 2 1 true +small molecule DB04818 Iproniazid 0.02 -2.4 6.74e-01 g/l 179.219 54.02 60.96 19.19 3 3 2 13.66 3.82 0 1 1 true 0.37 +small molecule DB04819 Methapyrilene 3.11 297.847 19.37 78.16 29.5 6 3 0 8.76 1 2 1 true 2.87 8.85 (at 20 °C) +small molecule DB04820 Nialamide 0.65 -3.5 8.73e-02 g/l 298.3397 83.12 93.91 32.07 7 4 3 13.65 3.41 0 2 1 true 0.87 +small molecule DB04821 Nomifensine 2.94 -2.9 3.18e-01 g/l 238.3275 29.26 77.18 27.56 1 2 1 8.88 1 3 1 true +small molecule DB04822 Oxeladin 4.62 -4.3 1.58e-02 g/l 335.4809 38.77 98.97 39.35 13 3 0 9.41 1 1 1 true +small molecule DB04823 Oxyphenisatin 3.78 -4.4 1.25e-02 g/l 317.338 69.56 93.69 33.07 2 3 3 9.18 -6 0 4 1 true +small molecule DB04824 Phenolphthalein 4.41 -4.5 9.92e-03 g/l 318.3228 66.76 91.04 32.65 2 3 2 9.16 -6 0 4 1 true 2.41 9.7 (at 25 °C) +small molecule DB04825 Prenylamine 5.89 -7 3.54e-05 g/l 329.4779 12.03 107.09 39.76 8 1 1 10.48 1 3 1 +small molecule DB04826 Thenalidine 4.47 -3.5 8.83e-02 g/l 286.435 6.48 87.44 32.89 4 2 0 8.69 1 3 1 true +small molecule DB04827 Ethyl carbamate -0.14 0.62 3.71e+02 g/l 89.0932 52.32 20.84 8.64 2 1 1 15.47 0 0 1 true -0.15 +small molecule DB04828 Zomepirac 3.37 -4 2.60e-02 g/l 291.73 59.3 77.2 29.68 4 3 1 3.86 -7.8 -1 2 1 true +small molecule DB04829 Lysergic Acid Diethylamide 3.3 -3.1 2.70e-01 g/l 323.432 39.34 98.73 37.54 3 2 1 17.02 7.98 1 4 1 true 2.95 7.8 3 hours +small molecule DB04830 Buformin -0.46 -2 1.41e+00 g/l 157.2168 102.78 44.64 17.67 3 5 3 11.52 2 0 1 true -1.20 +small molecule DB04831 Ticrynafen 4.09 -5.1 2.54e-03 g/l 331.171 63.6 75.68 30.45 5 4 1 3.22 -5 -1 2 1 true +small molecule DB04832 Zimelidine 3.39 -4.1 2.39e-02 g/l 317.224 16.13 93.94 30.96 4 2 0 8.62 1 2 1 true 8.4 +/- 2.0 hours for the parent compound and 19.4 +/- 3.6 hours for norzimelidine. +small molecule DB04833 Methaqualone 2.54 -3.8 4.07e-02 g/l 250.2952 32.67 77.11 27.32 0 2 0 -1.2 0 3 1 true +small molecule DB04834 Rapacuronium 3.45 -7.6 1.82e-05 g/l 677.795 55.84 183.1 72.29 9 3 0 9.65 2 6 1 141 minutes (mean) +small molecule DB04835 Maraviroc 4.3 -4.7 1.06e-02 g/l 513.6655 63.05 142.88 55.59 8 4 1 14.5 9.38 1 5 1 14-18 hours +small molecule DB04836 Amineptine 0.99 -7.3 1.84e-05 g/l 373.916 53.91 112.63 39.95 8 2 2 4.41 9.46 0 3 1 true 48 minutes for the parent drug and 2.5 hours for the metabolites. +small molecule DB04837 Clofedanol 3.51 -3.7 6.21e-02 g/l 289.8 23.47 84.94 31.25 5 2 1 13.18 8.87 1 2 1 true +small molecule DB04838 Cyclandelate 3.79 -3.4 9.97e-02 g/l 276.3707 46.53 78.06 30.95 4 2 1 11.99 -4.1 0 2 1 true +small molecule DB04839 Cyproterone acetate 3.81 -5.4 1.52e-03 g/l 416.938 60.44 111.81 44.65 3 3 0 17.83 -5.6 0 5 1 true Elimination Following oral or intramuscular administration, the plasma half-life is 38 and 96 hours, respectively. +small molecule DB04840 Debrisoquin 0.58 -2.3 8.42e-01 g/l 175.2303 53.11 63.85 19.48 0 3 2 12.47 1 2 1 true 0.75 +small molecule DB04841 Flunarizine 5.3 -5.4 1.68e-03 g/l 404.4948 6.48 120.3 44.2 6 2 0 7.6 1 4 1 5.78 18 days +small molecule DB04842 Fluspirilene 5.18 -5.5 1.67e-03 g/l 475.5727 35.58 135.27 50.88 7 3 1 11.99 9.31 1 5 1 5.86 +small molecule DB04843 Mepenzolate -1.1 -5.8 6.27e-04 g/l 340.436 46.53 109.4 37.76 5 2 1 11.05 -4.5 1 3 1 true +small molecule DB04844 Tetrabenazine 3.23 -2.9 3.61e-01 g/l 317.4226 38.77 91.31 36.59 4 4 0 18.24 7.41 1 3 1 true 6.51 "α-HTBZ = 7 hours; +β-HTBZ = 5 hours; +9-desmethyl-β-DHTBZ = 12 hours. " +small molecule DB04845 Ixabepilone 3.28 -5.2 3.52e-03 g/l 506.698 112.05 136.71 57.06 2 6 3 13.85 2.73 0 3 1 52 hours +small molecule DB04847 FG-4592 +small molecule DB04848 AZD0947 +small molecule DB04849 AZD2171 3.77 -4.5 1.55e-02 g/l 450.5053 72.5 125.16 48.77 8 5 1 16.59 9.14 1 5 1 true 12 to 35 hours +small molecule DB04850 AZD2563 1.06 -2.8 7.10e-01 g/l 465.4041 125.57 109.52 44.3 7 7 2 12.4 -1.8 0 4 1 true +small molecule DB04851 Biricodar dicitrate 4.77 987.9523 117.15 164.5 64.13 26 8 0 5.86 0 4 0 +small molecule DB04852 Implitapide 6.43 -6.4 2.02e-04 g/l 531.6872 67.15 160.14 59.8 8 3 2 13.4 4.35 0 6 0 +small molecule DB04853 Binodenoson 1.41 -2.5 1.14e+00 g/l 391.4249 163.93 101.74 40.99 5 10 5 10.99 4.34 0 4 1 true 10 ± 4 minutes +small molecule DB04855 Dronedarone 6.46 -5.4 2.01e-03 g/l 556.756 88.85 158.13 66.05 17 5 1 9.08 9.79 1 3 0 7.346 Elimination half-life: 13-19 hours +small molecule DB04856 Dexloxiglumide 3.23 -4.9 5.55e-03 g/l 461.379 95.94 117.01 47.88 14 5 2 4.05 -1 -1 1 1 true +small molecule DB04857 Brasofensine 4.31 -5.5 1.11e-03 g/l 327.249 24.83 86.73 34.41 3 3 0 9.45 1 3 1 true Plasma terminal elimination half-lives were ~2 hr in rats, ~4 hr in monkeys, but ~24 hr in humans. +small molecule DB04858 Tirapazamine 1.31 -2.8 2.95e-01 g/l 178.1481 88.43 66.15 15.82 0 5 2 13.22 -0.39 0 2 1 true +small molecule DB04859 Zanapezil 5.15 -5.8 6.15e-04 g/l 376.5344 32.34 118.68 44.81 6 3 1 17.1 8.74 1 4 1 true +small molecule DB04860 Isatoribine -1.6 -0.96 3.48e+01 g/l 316.29 157.71 78.7 28.33 2 9 5 7.54 1.03 0 3 1 true +small molecule DB04861 Nebivolol 2.44 -4 4.03e-02 g/l 405.435 70.95 103.32 41.98 6 5 3 13.52 8.9 1 4 1 true 10 hours +small molecule DB04862 Merimepodib 1.74 -3.6 1.10e-01 g/l 452.4599 123.95 121.39 45.46 8 5 3 11.22 0.57 0 4 1 true +small molecule DB04863 Lefradafiban 2.57 -4.7 8.80e-03 g/l 439.4611 129.31 115.47 47.13 9 6 2 14 0.71 0 3 1 true +small molecule DB04864 Huperzine A 1.78 -3.2 1.66e-01 g/l 242.3162 55.12 75.8 26.85 0 2 2 11.11 9.09 1 3 1 true +small molecule DB04865 Homoharringtonine 2.09 -3.7 1.08e-01 g/l 545.6213 123.99 142.07 58.05 11 8 2 12.09 9.42 1 5 0 Homoharringtonine has a half life of about 6 hours after subcutaneous administration. +small molecule DB04866 Halofuginone 1.38 -3.6 1.14e-01 g/l 414.681 82 95.87 37.59 4 5 2 14.48 9.28 1 3 1 true 23.8 to 72.1 hours +small molecule DB04867 Lintitript 4.27 -4.7 8.54e-03 g/l 411.861 84.22 107.79 39.75 5 4 2 4.19 -1.2 -1 4 1 true +small molecule DB04868 Nilotinib 4.51 -5.4 2.01e-03 g/l 529.5158 97.62 152.85 52.35 7 6 2 11.86 6.3 0 5 1 15 hours +small molecule DB04869 Olcegepant 3.08 -4.4 3.24e-02 g/l 869.645 176.47 214.28 84.05 12 8 5 6.75 10.19 1 6 0 +small molecule DB04870 Oleoyl estrone 9.64 -8 4.87e-06 g/l 534.8122 43.37 162.99 67.63 17 2 0 19.96 -7 0 4 0 +small molecule DB04871 Lorcaserin The plasma half life is approximately 11 hours. +small molecule DB04872 Osanetant 6.47 -6.6 1.54e-04 g/l 606.625 43.86 172.73 66.11 8 3 0 9.3 1 5 0 +small molecule DB04873 Piboserod 3.54 -4.1 2.87e-02 g/l 369.5004 46.5 108.77 44.36 6 3 1 14.3 9.8 1 4 1 true +small molecule DB04874 Picoplatin 0.89 376.147 12.89 28.49 10.39 0 1 0 5.81 0 1 1 true +small molecule DB04875 Pralnacasan 0.16 -3.1 3.87e-01 g/l 523.5378 147.24 131.03 52.27 6 7 2 12.26 1.49 0 5 1 +small molecule DB04876 Vildagliptin 1.12 -2.2 1.75e+00 g/l 303.3993 76.36 82 33.17 3 4 2 14.71 9.03 1 4 1 true The elimination half-life is approximately 90 minutes. +small molecule DB04877 Voacamine 6.26 -5.3 3.23e-03 g/l 704.8968 99.89 203.68 7 5 2 15.56 8.53 2 9 0 +small molecule DB04878 Voglibose -2.3 -0.15 1.90e+02 g/l 267.2762 153.64 59.55 26.02 5 8 8 12.46 7.66 1 1 1 +small molecule DB04879 Vatalanib 4.5 -5.3 1.79e-03 g/l 346.813 50.7 100.98 36.52 4 4 1 15.17 4.95 0 4 1 true Approximately 6 hours. +small molecule DB04880 Enoximone 1.97 -3.6 6.82e-02 g/l 248.301 58.2 70.05 25.67 3 2 2 9.68 -7.8 0 2 1 true 4-10 hours +small molecule DB04881 Elacridar 5.46 -5.3 2.81e-03 g/l 563.6429 89.13 165.2 63.43 8 7 2 12.06 8.35 1 6 0 +small molecule DB04882 Edotecarin -0.11 -2.6 1.58e+00 g/l 608.5528 241.2 161.73 61.17 6 12 10 8.82 2.44 0 7 0 20 to 25 hours +small molecule DB04883 Darusentan 3.61 -3.6 9.94e-02 g/l 410.4199 100 108.54 41.18 9 8 1 3.2 -0.17 -1 3 1 true +small molecule DB04884 Dapoxetine 4.75 -5.6 8.37e-04 g/l 305.4134 12.47 96.14 35 6 2 0 9.04 1 3 1 true Initial half-life of 1-2 hours. +small molecule DB04885 Cilansetron 2.47 -3.4 1.15e-01 g/l 319.4002 39.82 94.69 35.88 2 2 0 15.48 7.34 1 5 1 true The elimination half-life after 4- and 8-mg oral doses administered 3 times daily for 6 days was reported to be 1.6 to 1.9 hours. +small molecule DB04886 Calanolide A 4.18 -4.3 1.78e-02 g/l 370.4388 64.99 104.11 40.99 2 4 1 13.63 -3.4 0 4 1 true 20 hours for 800mg +small molecule DB04887 Brecanavir 2.99 -4.6 1.77e-02 g/l 703.823 154.98 173.61 73.3 14 10 2 13.18 2.6 0 6 0 +small molecule DB04888 Bifeprunox 4.36 -4.3 1.97e-02 g/l 385.4583 44.81 116.49 43.09 4 4 1 9.47 7.83 1 5 1 true +small molecule DB04889 Bicifadine 1.93 -3 1.72e-01 g/l 173.2542 12.03 54.31 20.7 1 1 1 10.6 1 3 1 true +small molecule DB04890 Bepotastine 3.64 -3.9 5.03e-02 g/l 388.888 62.66 105.1 42.18 8 5 1 4.1 9.39 0 3 1 true Elimination half life = 2.5 hours +small molecule DB04891 Becocalcidiol 5.35 -4.5 9.70e-03 g/l 344.5307 40.46 106.23 42.66 3 2 2 14.19 -3 0 3 1 true +small molecule DB04892 Phenserine 3.38 -3.8 5.09e-02 g/l 337.4155 44.81 99.96 37.09 3 4 1 12.86 6.58 0 4 1 true 8 to 10 hours +small molecule DB04893 AZD3409 "15–20 hours for the thiol-ester intermediate and 15–30 hours for the active thiol-acid metabolite. +" +small molecule DB04894 Vapreotide 2.7 -5.5 3.99e-03 g/l 1131.371 350.64 306.2 118.82 18 11 13 9.43 10.26 2 7 0 30 minutes +biotech DB04895 Pegaptanib ~50 kDa In humans, after a 3 mg monocular dose (10 times the recommended dose), the average (± standard deviation) apparent plasma half-life of pegaptanib is 10 (± 4) days. +small molecule DB04896 Milnacipran 1.72 -2.3 1.23e+00 g/l 246.348 46.33 73.81 28.03 5 2 1 9.83 1 2 1 true The terminal elimination half-life, when given to healthy subjects is 6-8 hours. When given to severe renal impairment patients is 7 - 10 hours. The active enantiomer, d-milnacipran, has a longer elimination half-life (8-10 hours) than the l-enantiomer (4-6 hours). +biotech DB04897 Lucinactant 2470.2 daltons +small molecule DB04898 Ximelagatran 1.35 -3.8 8.45e-02 g/l 473.5652 146.35 126.57 52.15 11 7 4 9.64 5.48 0 3 1 true 3-5 hours +biotech DB04899 Nesiritide 3464.0000 Approximately 18 minutes +biotech DB04900 Thymalfasin 3108.2755 Approximately 2 hours. There is no evidence of accumulation following multiple subcutaneous doses. +biotech DB04901 Galiximab 13 to 24 days +small molecule DB04902 AZD6140 +small molecule DB04903 Pagoclone 4.6 -4.8 6.55e-03 g/l 407.893 63.16 115.16 44.23 6 4 0 13.39 -2.6 0 4 1 +biotech DB04904 Amolimogene +small molecule DB04905 Tesmilifene 4.65 -4.5 9.05e-03 g/l 283.4079 12.47 89.77 33.95 8 2 0 9.33 1 2 1 true +small molecule DB04906 ISA247 +biotech DB04907 EG009 +small molecule DB04908 Flibanserin 3.32 -3.3 1.78e-01 g/l 390.4021 38.82 103.65 38.69 5 3 1 12.91 7.03 1 4 1 true +small molecule DB04909 Sitamaquine 5.11 -4.4 1.34e-02 g/l 343.5062 37.39 107.91 42.88 11 4 1 17.89 10.33 1 2 1 true +small molecule DB04910 Oxibendazole 2.07 -2.9 3.47e-01 g/l 249.2658 76.24 66.66 26.98 5 4 2 9.64 4.56 0 2 1 true +small molecule DB04911 Oritavancin 1.92 -4.5 5.88e-02 g/l 1793.101 560.98 441.59 176.06 19 27 20 2.98 10.08 2 13 0 The mean (range) plasma terminal half-life of oritavancin is 195.4 (135.8-273.8) hours across all dose levels from 0.05-0.5 mg/kg. +small molecule DB04912 Stannsoporfin 3.8 hours following i.v. administration of 1 mumole per kg body weight +biotech DB04914 G17DT +small molecule DB04915 Phenoxodiol 2.82 -3.5 6.93e-02 g/l 240.254 49.69 69.73 25.76 1 3 2 9.13 -4.9 0 3 1 true +small molecule DB04917 Renzapride 2.29 -3.2 1.95e-01 g/l 323.818 67.59 88.74 33.47 3 4 2 14.68 8.8 1 3 1 true +small molecule DB04918 Ceftobiprole -1.2 -3 4.78e-01 g/l 534.569 198.89 151.2 50.36 6 10 5 3.28 10.33 0 5 1 +biotech DB04919 Alfimeprase +small molecule DB04920 Clevidipine 4.98 -5.2 2.67e-03 g/l 456.316 90.93 113.93 45.12 10 4 1 5.31 0 2 1 true 1 minute +biotech DB04921 MBP8298 +small molecule DB04922 XP13512 +small molecule DB04924 Itopride 2.41 -4.1 2.61e-02 g/l 358.4314 60.03 102.05 40.41 9 5 1 14.71 8.77 1 2 1 true +biotech DB04925 Desmoteplase +small molecule DB04926 Neramexane 3.74 -3.4 6.29e-02 g/l 169.307 26.02 53.62 21.66 0 1 1 10.66 1 1 1 true +small molecule DB04927 NM100060 +small molecule DB04928 XP12B +small molecule DB04929 DG031 +small molecule DB04930 Permethrin 6.24 -6.8 6.91e-05 g/l 391.288 35.53 114.28 39.43 7 1 0 -7.1 0 3 1 6.50 +small molecule DB04931 EPT1647 -1.4 -4.9 2.30e-02 g/l 1646.8452 642.98 434.35 171.62 50 24 23 3.47 11.58 2 6 0 The plasma half-lives following SC dosing (0.08 to 0.21 mg/kg) ranged from 0.07 to 0.79 h for the absorption phase and from 0.8 to 1.7 h for the beta-phase. +biotech DB04932 Defibrotide t1/2-alpha = minutes (10-20 minutes in rat); t1/2-beta = a few hours +small molecule DB04933 Eritoran 7.81 -5.6 3.18e-03 g/l 1401.5835 304.95 342.08 152.46 59 17 3 0.55 -3.6 -4 2 0 50.4 to 62.7 hours +small molecule DB04934 Benzoxazinorifamycin 6.32 -5.6 2.28e-03 g/l 915.1077 208.74 245.93 95.82 6 14 4 6.95 1.14 -1 6 0 +small molecule DB04936 Tagatose -2.2 0.35 3.99e+02 g/l 180.1559 118.22 37.56 16.44 5 6 5 9.48 -3 0 0 1 true +biotech DB04937 GV1001 +small molecule DB04938 Ospemifene 5.7 -5.9 5.26e-04 g/l 378.891 29.46 121.68 41.97 8 2 1 15.1 -2.8 0 3 1 Terminal half-life = 26 hours . +small molecule DB04940 E7389 +small molecule DB04941 Crofelemer Since crofelemer is not significantly absorbed, the half life was not determined. +small molecule DB04942 Tamibarotene 4.99 -5.8 5.75e-04 g/l 351.4388 66.4 104.38 39.16 3 3 2 3.69 -4 -1 3 1 +small molecule DB04943 LX201 +small molecule DB04944 Acadesine -1.8 -1 2.50e+01 g/l 258.2313 156.85 58.27 24.23 3 7 5 12.45 4.82 0 2 1 true 1 week +small molecule DB04946 Iloperidone 4.26 -4.2 3.04e-02 g/l 426.4806 64.8 116.65 46.51 8 5 0 16.14 7.91 1 4 1 true The observed mean elimination half-lives for iloperidone, P88 and P95 in CYP2D6 extensive metabolizers (EM) are 18, 26 and 23 hours, respectively, and in poor metabolizers (PM) are 33, 37 and 31 hours, respectively. +small molecule DB04947 Altropane 4.05 -4.7 8.10e-03 g/l 429.2677 29.54 97.34 37.12 5 2 0 7.59 1 3 1 true +small molecule DB04948 Lofexidine 3.31 -3.2 1.47e-01 g/l 259.132 33.62 64.41 25.11 3 3 1 7.67 1 2 1 true 11 hours +biotech DB04949 Pexelizumab 7.0 hours to 14.5 hours. +biotech DB04950 Ranpirnase +small molecule DB04951 Pirfenidone 2 -1.8 2.89e+00 g/l 185.2218 20.31 57 20.28 1 1 0 -1.2 0 2 1 true 2-2.5 hours +small molecule DB04952 Ramoplanin 1.7 -4.7 5.03e-02 g/l 2554.066 999.59 632.19 255.35 35 41 36 7.85 10.28 2 10 0 +small molecule DB04953 Ezogabine 3.07 -4 3.07e-02 g/l 303.3314 76.38 87.02 31.97 6 4 3 13.6 3.99 0 2 1 true 10.8 Terminal half-life = 7.5 hours +small molecule DB04954 Tecadenoson -0.47 -1.6 8.22e+00 g/l 337.3312 134.78 82.3 33.24 4 9 4 12.45 4.84 0 4 1 true +small molecule DB04955 Pumactant +biotech DB04956 Afelimomab 44.7 hours +small molecule DB04957 Azimilide 2.91 -3.7 8.61e-02 g/l 457.953 72.6 124.83 50.31 8 5 0 14.1 8.7 1 4 1 true +biotech DB04958 Epratuzumab +biotech DB04959 HspE7 +small molecule DB04960 R115777 4.77 -6 4.78e-04 g/l 489.396 64.15 148.2 50.16 4 3 1 7.74 1 5 1 true +small molecule DB04961 Troxacitabine -1.7 -1.2 1.48e+01 g/l 213.1906 97.38 48.73 19.87 2 6 2 13.85 -0.49 0 2 1 true +biotech DB04962 Bectumomab +biotech DB04963 rhGAD65 +biotech DB04964 Oregovomab +small molecule DB04967 Lucanthone 4.72 -5 3.15e-03 g/l 340.482 32.34 106.01 39.6 6 3 1 18.84 8.69 1 3 1 +small molecule DB04968 PH94B +biotech DB04969 NV1020 +small molecule DB04970 Lesopitron 2.64 -2.4 1.25e+00 g/l 320.82 50.08 100.45 34.97 6 5 0 7.75 1 3 1 true 1.1 to 5.6 hours +small molecule DB04971 Reglixane +small molecule DB04972 Canfosfamide -2.9 823.935 225.74 177.19 74.81 25 11 5 1.4 8.91 -1 1 0 18 min +biotech DB04973 LErafAON In monkeys, the terminal plasma half-life of 30.36 +/- 23.87 hours was observed at an i.v. dose of 6.25 mg/kg. +small molecule DB04974 AP1903 +small molecule DB04975 Banoxantrone 0.64 to 0.83 hours +biotech DB04976 M40403 +small molecule DB04977 Aplidine 3.07 -4.7 2.01e-02 g/l 1110.3386 284.74 288.14 117.92 15 13 4 10.88 -3.1 0 4 0 +small molecule DB04978 SP1049C +biotech DB04979 AVR118 +small molecule DB04980 Lemuteporfin +biotech DB04981 CG7870 +small molecule DB04982 Talampanel 1.97 -3.4 1.26e-01 g/l 337.3725 77.15 94.65 36.34 1 5 1 3.38 0 4 1 true 3-6 hours +small molecule DB04983 Denufosol 0.19 -1.5 2.23e+01 g/l 773.3229 382.6 145.31 60.36 14 18 9 0.76 0.13 -4 4 0 +biotech DB04985 PCK3145 0.35 hours to 1.45 hours +biotech DB04986 ZYC300 +biotech DB04987 P113D +biotech DB04988 IGN311 +biotech DB04989 Ty800 +small molecule DB04991 XL784 Approximately 8 hours +small molecule DB04992 AP5346 +small molecule DB04995 AT1022 +small molecule DB04996 Satraplatin 1.17 500.283 26.02 30.93 12.44 0 1 1 10.45 1 1 1 +small molecule DB04997 ATL1102 +small molecule DB04998 AGRO100 +small molecule DB04999 MBO7133 +biotech DB05000 AeroLEF +small molecule DB05001 PSN9301 +small molecule DB05003 Imexon -1.9 -0.19 7.14e+01 g/l 111.102 58.46 25.7 9.98 0 3 1 3.63 0 2 1 true +small molecule DB05004 AC162352 +small molecule DB05005 CCX282 +small molecule DB05006 MT201 +small molecule DB05007 XL647 50-70 hours +small molecule DB05008 NB001 +small molecule DB05009 BMS068645 1.3 -3.6 1.16e-01 g/l 486.5209 174.71 121.62 50.82 8 9 4 12.39 2.97 0 4 1 true +small molecule DB05010 SGS742 4 hours +small molecule DB05011 EG004 +small molecule DB05012 XEN2174 +small molecule DB05013 Ingenol Mebutate 2.49 -3.2 2.79e-01 g/l 430.5339 104.06 117.86 4 5 3 12.09 -2.8 0 4 1 true There is no half-life quantity since ingenol mebutate is a topical treatment. +small molecule DB05014 XL999 +small molecule DB05016 PTC124 2.96 -3.4 1.17e-01 g/l 284.242 76.22 94.66 27.66 3 4 1 3.9 -1.6 -1 3 1 true 3-6 hours +small molecule DB05017 YSIL6 +small molecule DB05018 Migalastat +biotech DB05019 LC16M8 +small molecule DB05020 ANA380 +small molecule DB05021 EMZ702 +small molecule DB05022 Amonafide 0.9 -2.6 7.64e-01 g/l 283.3251 66.64 83.38 30.1 3 4 1 8.52 1 3 1 true +small molecule DB05023 ATL1101 +small molecule DB05024 CTA018 +small molecule DB05025 Arimoclomol 0.45 -3.1 2.37e-01 g/l 313.78 70.52 83.13 32.93 6 5 1 14 9.14 1 2 1 true +small molecule DB05026 APD125 +small molecule DB05027 DG041 +small molecule DB05028 Microplasmin 4 seconds +small molecule DB05029 Duramycin +small molecule DB05030 XL880 +small molecule DB05031 XP19986 +small molecule DB05032 REV131 Approximately 8 hours +small molecule DB05033 INCB7839 +small molecule DB05034 Ularitide -0.94 -4.4 1.50e-01 g/l 3505.926 1593.12 930.43 355.05 82 63 60 3.13 12.68 5 5 0 +small molecule DB05035 KB2115 +small molecule DB05036 Grn163l +small molecule DB05037 AT7519 +small molecule DB05038 Anatibant 4.7 -6 6.54e-04 g/l 711.658 167.57 196.94 75.02 11 8 4 13.51 10.94 1 5 0 +small molecule DB05039 Indacaterol 3.31 -4.7 7.98e-03 g/l 392.4907 81.59 118.1 44.96 6 4 4 8.51 9.71 1 4 1 true Indacaterol serum concentrations declined in a multi-phasic manner with an average terminal half-life ranging from 45.5 to 126 hours. The effective half-life, calculated from the accumulation of indacaterol after repeated dosing with once daily doses between 75 mcg and 600 mcg ranged from 40 to 56 hours which is consistent with the observed time-to-steady state of approximately 12-15 days. +biotech DB05040 MVA3000 +small molecule DB05041 RP101 +small molecule DB05042 SGS518 +small molecule DB05043 GSK159797 +small molecule DB05044 PSN357 +small molecule DB05045 TM30338 +small molecule DB05046 V1003 +small molecule DB05047 CX717 +small molecule DB05048 Cannabinor +small molecule DB05049 DDP733 +small molecule DB05050 ADL5859 +small molecule DB05051 BZL101 +small molecule DB05052 MF101 +small molecule DB05053 MB07803 +small molecule DB05054 AN0128 +small molecule DB05055 RG2417 +small molecule DB05056 EGS21 +small molecule DB05057 Erdosteine -0.43 -1.7 4.85e+00 g/l 249.307 83.47 57.92 23.92 5 4 2 3.79 -3.7 -1 1 1 true +small molecule DB05058 AN2690 +small molecule DB05059 ILY101 +small molecule DB05060 R1626 +small molecule DB05061 GFT14 +small molecule DB05062 INCB9471 60 hours +small molecule DB05063 Mitoquinone +small molecule DB05064 INCB13739 +small molecule DB05065 PHX1149 10-13 hours +small molecule DB05066 AV411 +small molecule DB05068 ATG002 +small molecule DB05069 ATG003 +small molecule DB05070 ADX10059 +small molecule DB05071 ACE393 +small molecule DB05072 AV608 +small molecule DB05073 SRT501 +small molecule DB05075 TG100801 +small molecule DB05076 Fenretinide 6.31 -5.5 1.19e-03 g/l 391.5457 49.33 128.05 47.58 6 2 2 9.45 -1.2 0 2 1 +small molecule DB05077 SLV319 +small molecule DB05078 AER001 +small molecule DB05079 HY10275 +small molecule DB05080 OBE101 +small molecule DB05081 JB991 +small molecule DB05082 ARX201 +small molecule DB05083 TMC278 3.8 -4.5 1.16e-02 g/l 366.4185 97.42 111.74 40.65 5 6 2 12.93 5.16 0 3 1 38 hours +small molecule DB05084 BA058 +small molecule DB05087 Ganaxolone 4.37 -5.7 7.12e-04 g/l 332.52 37.3 97.54 40.63 1 2 1 19.1 -1 0 4 1 true 1.3-1.9 hours +small molecule DB05088 Tetrathiomolybdate 0.77 226.22 0 18.87 8.57 0 0 0 0 0 1 true +biotech DB05089 VPM4001 +small molecule DB05090 FP0011 +small molecule DB05091 M0002 +small molecule DB05092 CDP323 +small molecule DB05093 AX200 +small molecule DB05094 MDV3100 +small molecule DB05095 Cimicoxib 3.21 -4.3 1.80e-02 g/l 381.809 87.21 103.72 35.53 4 4 1 10.8 3.69 0 3 1 true +small molecule DB05096 LY2140023 +biotech DB05097 Labetuzumab +small molecule DB05098 Leptin 24.9+/-4.4 min +small molecule DB05099 Ancrod 3 to 5 hours +small molecule DB05100 AG3340 1.63 -4.4 1.84e-02 g/l 423.506 100.99 118.03 41.56 5 6 2 16.02 5.94 0 3 1 true 2-5 hours +biotech DB05101 Matuzumab 196 hours +small molecule DB05102 AG7088 2.43 -4.3 3.06e-02 g/l 598.6624 156.7 157.24 62.48 16 6 3 12.49 0.035 0 3 0 +small molecule DB05103 Pivaloyloxymethyl butyrate +small molecule DB05104 Asimadoline 3.66 -4.6 1.12e-02 g/l 414.5393 43.78 124.81 46.08 7 3 1 14.85 8.17 1 4 1 true +small molecule DB05105 Pleconaril 4.7 -4.2 2.19e-02 g/l 381.349 74.18 104.12 37.46 7 4 0 1.64 0 3 1 +biotech DB05106 IR208 +small molecule DB05107 HE2000 4.45 -5.2 2.09e-03 g/l 369.336 37.3 91.34 37.98 0 2 1 17.86 -1.4 0 4 1 true +small molecule DB05108 EHT899 +small molecule DB05109 Trabectedin 2.04 -3.4 3.28e-01 g/l 761.837 168.72 196.92 77.72 4 12 4 9.27 7.66 1 9 0 33-50 hours +biotech DB05110 VIR201 +biotech DB05111 Fontolizumab +small molecule DB05112 AP5280 +small molecule DB05113 105AD7 +small molecule DB05114 EHC18 +small molecule DB05115 NN344 +small molecule DB05116 NB1011 +biotech DB05117 IGN301 +small molecule DB05118 R1204 +small molecule DB05119 Rilapladib +small molecule DB05120 AT1391 +biotech DB05121 1D09C3 +small molecule DB05122 R1295 +small molecule DB05123 Gemcabene 3.16 -3.7 6.08e-02 g/l 302.4064 83.83 80.65 35.21 12 5 2 4.38 -4.1 -2 0 1 true +small molecule DB05124 ARC183 +small molecule DB05125 SC12267 +small molecule DB05126 PYM50018 +small molecule DB05127 ANA971 +small molecule DB05128 Aminocandin 1.09 -4.4 3.97e-02 g/l 1086.279 334.55 286.7 119.22 19 15 12 11.38 9.53 1 6 0 +small molecule DB05129 Elsamitrucin 1.95 -3.2 3.79e-01 g/l 653.6299 205.69 160.65 64.68 5 12 5 9.1 7.98 1 7 0 36–60 h +small molecule DB05130 INCB3284 +small molecule DB05131 TTP889 20 hours +small molecule DB05132 ND1251 +small molecule DB05133 VP025 +small molecule DB05134 CNF1010 +small molecule DB05135 Vibriolysin +biotech DB05136 Bavituximab 30 Hrs +small molecule DB05137 Lobeline 3.73 -4 2.98e-02 g/l 337.4553 40.54 101.51 39.27 6 3 1 14.42 8.77 1 3 1 true +biotech DB05138 AdPEDF +biotech DB05139 CR002 +biotech DB05140 RAV12 +small molecule DB05141 LY2181308 +small molecule DB05142 ND7001 +small molecule DB05143 OXI4503 2.89 -2.5 1.92e+00 g/l 580.2349 181.76 108.59 42.23 10 10 0 1.31 -4.3 -4 2 1 +small molecule DB05144 PEV3A +small molecule DB05145 TH0318 +small molecule DB05146 XL820 +small molecule DB05147 CYT997 +small molecule DB05148 CG0070 +small molecule DB05149 XL844 +small molecule DB05150 CAD106 +small molecule DB05151 TST10088 +small molecule DB05152 NGX267 +small molecule DB05153 XL184 +small molecule DB05154 PA824 2.8 -4.5 1.17e-02 g/l 359.2574 91.33 73.91 30.26 6 6 0 -3 0 3 1 true +small molecule DB05155 CR665 +small molecule DB05156 SL017 +small molecule DB05157 KC706 +small molecule DB05158 PM02734 +small molecule DB05159 CCX915 +small molecule DB05160 PRX302 +small molecule DB05161 Elafin +small molecule DB05162 GSK716155 +small molecule DB05163 PV903 +biotech DB05164 CMLVAX100 +small molecule DB05165 LY2275796 +small molecule DB05166 APD668 +biotech DB05167 PDPSC18 +small molecule DB05168 EC145 +small molecule DB05169 AT9283 +small molecule DB05170 Benzimate +small molecule DB05171 E2012 6.51 -6.4 1.16e-04 g/l 316.4776 26.3 105.84 38.38 14 1 0 -7 0 0 0 +small molecule DB05172 AT3022 +small molecule DB05173 PTC299 +small molecule DB05174 CX501 +small molecule DB05176 CMX001 +small molecule DB05177 DG051 +small molecule DB05178 DLO6001 +small molecule DB05179 DLO6002 +small molecule DB05180 LX6171 +small molecule DB05181 BTA798 +small molecule DB05182 AS1409 +small molecule DB05183 MLN0415 +small molecule DB05184 XL228 +small molecule DB05185 TRO19622 +small molecule DB05186 SQ109 4.42 -5.3 1.71e-03 g/l 330.5505 24.06 105.79 42.83 9 2 2 10.24 1 3 1 true +small molecule DB05187 GFT505 +small molecule DB05188 KD3010 +small molecule DB05189 EPC2407 +small molecule DB05190 XL281 +small molecule DB05191 Atl146e +small molecule DB05192 MB07811 +small molecule DB05193 R7128 +small molecule DB05194 KB002 +small molecule DB05195 ADC4022 +small molecule DB05196 ACR325 +small molecule DB05197 Sofalcone 4.94 -5.8 6.74e-04 g/l 450.5235 82.06 130.59 51.22 12 6 1 3.22 -4.4 -1 2 0 +small molecule DB05198 CYC116 +small molecule DB05199 LX1031 +small molecule DB05200 AT2220 +small molecule DB05201 V24343 +biotech DB05202 ARC1779 +small molecule DB05203 SPP1148 +small molecule DB05204 XL418 +small molecule DB05205 CX157 +small molecule DB05206 PS433540 +small molecule DB05207 SD118 +small molecule DB05209 SYM001 +small molecule DB05210 SF1126 +small molecule DB05211 PS386113 +small molecule DB05212 HE3286 +small molecule DB05213 AC220 +small molecule DB05214 KD7040 +biotech DB05215 RHIIP +small molecule DB05216 MP470 +small molecule DB05217 GMX1777 +biotech DB05218 PN0621 +small molecule DB05219 AN2728 2 -3.4 9.99e-02 g/l 255.077 64.71 68.35 27.33 3 3 2 8.84 9.59 1 3 1 true +small molecule DB05220 MLN8237 +biotech DB05222 KB001 +small molecule DB05223 SB939 +small molecule DB05224 REP8839 +small molecule DB05225 AM103 +small molecule DB05226 BTA9881 +small molecule DB05227 APD791 +small molecule DB05228 RDEA806 +small molecule DB05229 Beraprost 3.81 -4.7 8.11e-03 g/l 420.4738 89.82 123.56 44.85 9 5 2 4.2 -1.4 -1 3 1 true 35–40 minutes +small molecule DB05230 AC3056 +small molecule DB05232 Tetrodotoxin 0.42 -0.5 1.17e+02 g/l 319.268 194.69 86.74 27.83 1 10 8 10.4 9.62 1 4 1 8.76 +small molecule DB05233 AP1081 +small molecule DB05234 LGD2941 4.29 -4.1 3.44e-02 g/l 394.3116 52.57 87.96 32.59 4 3 2 10.91 0.46 0 3 1 true +small molecule DB05235 NRP409 +biotech DB05236 ReN001 +biotech DB05237 rhMBL +small molecule DB05238 PLX4032 +small molecule DB05239 XL518 +small molecule DB05240 XL147 +small molecule DB05241 XL765 +biotech DB05242 eiRNA +small molecule DB05243 XL019 +small molecule DB05244 G4544 +small molecule DB05245 Silver sulfadiazine 0.19 -1.7 7.87e+00 g/l 357.137 95.17 63.4 24.1 2 6 1 6.99 2.01 -1 2 1 true +small molecule DB05246 Methsuximide 1.46 -2 2.13e+00 g/l 203.2371 37.38 56.35 21.4 1 2 0 19.03 -7.2 0 2 1 true 1.4-2.6 hours for mesuximide and 28-38 hours for the active metabolite. +small molecule DB05248 5-bromo-cytidinemonophosphate -1.4 -1.5 1.27e+01 g/l 402.093 175.14 73.03 30.14 4 9 5 1.23 -3.3 -2 2 1 true +small molecule DB05249 FavId +small molecule DB05250 681323 +small molecule DB05251 VRX496 4.61 -5.5 1.91e-03 g/l 567.782 101.9 162.67 63.8 10 5 4 9.32 8.18 1 4 1 +small molecule DB05252 ACCLAIM 4.69 -4.1 2.73e-02 g/l 361.776 70.79 89.8 36.68 7 3 0 -2.9 0 3 1 true +small molecule DB05253 Proellex +small molecule DB05254 Plasmin Almost completely inactivated after 24 hours +small molecule DB05255 751689 +small molecule DB05256 659032 +biotech DB05257 Neocartilage +biotech DB05258 Natural alpha interferon 19.3-22.1 kDa +biotech DB05259 Glatiramer Acetate 5000-9000 +small molecule DB05260 Gallium nitrate 0.028 255.738 68.88 9.85 3.24 0 3 0 -1.4 -6.1 -1 0 1 true Alpha: 1 hour. Beta: 24 hours, but lengthens to 72 to 115 hours with prolonged intravenous infusion. +small molecule DB05262 Oxypurinol -2 -1.8 2.32e+00 g/l 152.1109 82.59 55.35 12.6 0 5 3 7.19 -3.7 0 2 1 true 23.3 +/- 6.0 hours +small molecule DB05263 Caprospinol +small molecule DB05264 NPI 32101 +small molecule DB05265 Ecabet 1.5 -5 4.26e-03 g/l 380.498 91.67 100.07 41.27 3 5 2 -1.5 -2 3 1 true +small molecule DB05266 Ibudilast 3.36 -3.1 1.79e-01 g/l 230.3055 34.37 79.38 26.31 3 2 0 16.12 1.86 0 2 1 true 19 hours +small molecule DB05268 iCo-007 +small molecule DB05269 AST-120 +small molecule DB05271 Rotigotine 5.01 -4.5 9.04e-03 g/l 315.473 23.47 94.56 37.17 6 2 1 10.03 10.97 1 3 1 true 4.70 After removal of the patch, plasma levels decreased with a terminal half-life of 5 to 7 hours. The pharmacokinetic profile showed a biphasic elimination with an initial half-life of 3 hours. +small molecule DB05273 Samarium (153sm) lexidronam +small molecule DB05275 transdermal testosterone gel +small molecule DB05276 hepatitis B immune globulin +small molecule DB05278 inhaled insulin +small molecule DB05280 SLV 308 +small molecule DB05281 S-8184 +small molecule DB05282 MCC +small molecule DB05283 HIIP +small molecule DB05284 CA4P 2.23 -3.8 5.45e-02 g/l 334.3637 77.38 89.75 34.48 7 6 2 9.99 -3.1 0 2 1 true +small molecule DB05285 SB-249553 +small molecule DB05286 FTY 720 4 -4.7 6.90e-03 g/l 307.4708 66.48 93.28 38.81 12 3 3 14.41 9.38 1 1 1 true +small molecule DB05288 anecortave acetate 3.33 -4.5 1.13e-02 g/l 386.4813 80.67 105.81 42.44 4 4 1 12.61 -3.8 0 4 1 true +small molecule DB05289 MPC-7869 3.57 -4 2.49e-02 g/l 244.2609 37.3 67.29 25.31 3 2 1 4.42 -1 2 1 true +small molecule DB05290 SPP 301 +small molecule DB05291 lidocaine patch 1.81 -2.6 5.93e-01 g/l 234.3373 32.34 73.93 27.77 5 2 1 13.78 7.75 1 1 1 true +small molecule DB05292 IDM-1 +small molecule DB05293 IDM-2 +small molecule DB05294 Vandetanib 5.01 -4.7 1.02e-02 g/l 475.354 59.51 118.63 47.1 6 6 1 13.8 9.13 1 4 1 true Median half life of 19 days. +small molecule DB05295 ED-71 5.04 -4.7 1.05e-02 g/l 490.715 90.15 143.54 59.47 10 5 4 13.38 -1.3 0 3 1 true +small molecule DB05296 motexafin lutetium 6.76 1169.144 181.65 242.47 104.11 28 14 3 15.51 4.47 0 5 0 +small molecule DB05297 DHA-paclitaxel 6.99 -7.2 7.67e-05 g/l 1164.3791 227.36 326.19 124.21 30 10 3 10.37 -1 0 7 0 +small molecule DB05298 OPC-6535 4.38 -5.1 3.01e-03 g/l 370.422 81.54 107.91 39.86 7 6 1 3.62 -0.68 -1 3 1 true +biotech DB05299 keyhole limpet hemocyanin +small molecule DB05300 PTI-801 +small molecule DB05301 LAX-101 +small molecule DB05302 naltrexone depot 1.36 377.862 70 91.5 35.97 2 5 2 7.39 11.54 1 6 1 true +small molecule DB05303 OMS-103HP +small molecule DB05304 WX-G250 +biotech DB05305 Cintredekin Besudotox +biotech DB05306 Alferminogene Tadenovec +small molecule DB05307 CHF-1512 +small molecule DB05308 ANX-510 +small molecule DB05309 TP-508 +small molecule DB05310 FP-1096 +small molecule DB05311 DX-88 +small molecule DB05312 NVS antibody +small molecule DB05313 MP4 +small molecule DB05314 DN-101 5.51 -4.8 6.67e-03 g/l 416.6365 60.69 126.53 51.37 6 3 3 14.39 -1.3 0 3 1 true +small molecule DB05315 MC-1 +small molecule DB05316 ACP-103 4.01 1005.1964 44.81 122.93 48.37 19 3 1 14.66 8.44 1 6 0 +small molecule DB05317 TAK-475 +small molecule DB05318 NGX-4010 3.8 -4.6 8.41e-03 g/l 305.4119 58.56 90.32 36.32 9 3 2 9.93 -0.52 0 1 1 true +biotech DB05319 oportuzumab monatox +small molecule DB05320 ATG-Fresenius S +biotech DB05321 PEG-uricase +biotech DB05322 INGN 201 +biotech DB05324 HuMax-EGFr +biotech DB05325 INGN 225 +small molecule DB05326 INKP-102 +small molecule DB05327 AS-3201 2.3 -4.2 2.95e-02 g/l 420.189 88.48 90.5 35.02 2 4 1 8.52 -6.9 0 4 1 true +small molecule DB05328 VGV-1 +biotech DB05329 MDX-1379 +biotech DB05330 ALTU-135 +small molecule DB05331 doxorubicin TransDrug +biotech DB05332 Romiplostim 59 kDa Immune thrombocytopenia patients, subQ = 3.5 days (median) (range 1-34 days) +small molecule DB05333 TC-5231 +small molecule DB05335 ketoprofen transdermal patch +biotech DB05336 ETI-204 +biotech DB05337 SOT-107 +small molecule DB05338 atamestane-plus-toremifene +small molecule DB05339 MN-305 2.51 379.835 58.18 90.59 37.06 7 6 1 9.1 1 4 1 true +small molecule DB05340 ATL-2502 2.5 -4.4 2.49e-02 g/l 566.595 158.1 137.82 55.75 6 8 2 -2.5 -2.9 -1 5 1 +biotech DB05341 C1-INH +small molecule DB05342 SP-01A +small molecule DB05343 ONO-2506 3.94 -3.3 9.19e-02 g/l 186.2912 37.3 54.05 23.23 8 2 1 5.24 -1 0 1 true +small molecule DB05344 NT-501 +small molecule DB05345 SO-101 +small molecule DB05346 WL-1002 +small molecule DB05347 iontophoretic acyclovir -0.95 -1.4 9.08e+00 g/l 225.2046 114.76 54.63 21.51 4 7 3 7.99 2.63 0 2 1 true +biotech DB05348 autologous fibroblast transplant +biotech DB05349 autologousadipose stem cell therapy +small molecule DB05350 AP-1034 +small molecule DB05351 TAK-390MR +small molecule DB05352 Fx-1006A +small molecule DB05353 CMC 001 +small molecule DB05354 intranasal morphine +small molecule DB05356 EUR-1008 +biotech DB05357 grass pollen extract +small molecule DB05358 TAK-491 +small molecule DB05359 VEC-162 +small molecule DB05360 KW-3902 4.11 -3.5 1.25e-01 g/l 356.4619 69.3 99.06 40.67 5 3 1 7.83 -0.72 0 5 1 true +small molecule DB05361 SR-123781A +small molecule DB05362 SSR-126517E +small molecule DB05363 LIC-477 +small molecule DB05364 ROX-888 +small molecule DB05365 BF-200 ALA +small molecule DB05366 CDB-2914 5.11 -5.1 3.41e-03 g/l 475.6191 63.68 138.44 53.95 5 4 0 17.8 4.89 0 5 1 true +small molecule DB05367 Actelion-1 +biotech DB05368 Ragweed pollen extract +small molecule DB05369 HZT-501 +small molecule DB05370 NOVA-22007 +small molecule DB05371 ACR-16 +small molecule DB05372 CP-945598 +small molecule DB05374 CDX-110 +small molecule DB05376 MAX-002 +small molecule DB05377 K101 3.5 -4.6 7.90e-03 g/l 303.161 43.37 70.55 28.27 3 2 0 0 2 1 true +biotech DB05378 CB-01-11 892.1130 +small molecule DB05379 APL-202 3.88 -4.4 1.64e-02 g/l 382.5341 83.83 107.88 45.38 14 4 2 14.68 -0.95 0 1 1 true +small molecule DB05380 Skeletal targeted radiotherapy +small molecule DB05381 histamine dihydrochloride -1 184.067 54.7 32.23 11.98 2 2 2 13.5 9.79 2 1 1 true +small molecule DB05382 molecular iodine 1.36 253.80894 0 26.68 10.18 0 0 0 0 0 1 true +small molecule DB05383 pimagedine HCl -1.7 -0.53 3.28e+01 g/l 110.546 92.04 30.16 7.32 0 3 3 10.77 1 0 1 true +small molecule DB05384 polyacrylic acid 0.46 0.23 1.23e+02 g/l 72.0627 37.3 17.29 6.38 1 2 1 4.72 -1 0 1 true +small molecule DB05385 PRO 2000 +biotech DB05386 recombinant human GM-CSF +small molecule DB05387 AE-941 +small molecule DB05389 WF10 0.18 319.821 40.13 9.02 3.91 0 2 0 -4.6 -1 0 1 true +small molecule DB05390 INS 316 +small molecule DB05391 liposomal prostaglandin E1 +small molecule DB05392 AI-700 +small molecule DB05393 NOV-002 +small molecule DB05394 corticotropin-releasing factor +small molecule DB05395 SR 58611 +small molecule DB05396 albumin-interferon alpha +small molecule DB05397 personalized immunotherapy +small molecule DB05398 C31G 0.39 500.8408 40.13 103.5 34.92 24 2 0 2.62 0 0 0 +small molecule DB05399 AGI-1067 8.18 -7.3 3.09e-05 g/l 616.914 83.83 179.3 71.4 13 4 2 4.33 -5.1 -1 2 0 +biotech DB05400 QS-21 1990.1319 +small molecule DB05402 ME-609 +small molecule DB05403 CEP-1347 5.35 -4.8 1.11e-02 g/l 615.762 83.72 171.22 88.35 9 4 1 13.91 -1.6 0 8 0 +small molecule DB05404 AZD 3355 +biotech DB05405 XTL-001 +small molecule DB05406 GTI-2501 +small molecule DB05407 TBC-3711 +small molecule DB05408 IDN-6556 +small molecule DB05409 NCX 701 1.24 -3.8 4.68e-02 g/l 282.2494 110.45 69.9 27.24 8 5 1 14.68 -4.4 0 1 1 true +small molecule DB05410 NCX 1022 +biotech DB05411 VB2-011 +small molecule DB05412 SCIO-469 +small molecule DB05413 T-1249 -16 5036.5637 2064.83 1268.84 170 71 68 2.7 -4 12 0 +small molecule DB05414 ERA-923 5.75 -5.7 9.33e-04 g/l 456.576 57.86 137.29 52.18 7 4 2 9.51 8.77 1 5 1 +small molecule DB05415 OSI-461 +small molecule DB05416 GW 501516 5.43 -6.2 3.25e-04 g/l 453.498 59.42 121.88 43.39 8 4 1 3.51 2.14 -1 3 1 +small molecule DB05417 GW 468816 +small molecule DB05418 GW 597599 +small molecule DB05419 ADX-10061 +small molecule DB05420 gallium maltolate +small molecule DB05421 CP-122721 +small molecule DB05422 OPC-14523 +small molecule DB05423 ORG-34517 +small molecule DB05424 CI-1033 4.09 -4.5 1.55e-02 g/l 485.938 88.61 130.55 50.36 9 7 2 12.54 6.87 0 4 1 true +small molecule DB05425 triacetyl uridine +small molecule DB05426 talactoferrin alpha 0.55 -4.1 5.37e-02 g/l 672.726 258.51 171.18 68.36 19 10 9 9.21 7.72 1 2 0 +biotech DB05427 IDD-3 +small molecule DB05428 motexafin gadolinium 4.95 -5 1.22e-02 g/l 1148.4 178.75 243.08 103.73 28 15 2 15.62 2.19 0 5 0 +biotech DB05429 CAT-213 +small molecule DB05430 VLTS-589 +small molecule DB05431 MLN-977 +small molecule DB05432 DAS-431 IV +small molecule DB05433 rGLP-1 +small molecule DB05434 ABT-510 1.08 -4.4 4.26e-02 g/l 994.2317 358.05 257.8 107.34 30 14 11 10.73 11.56 1 1 0 +biotech DB05435 TNX-355 +small molecule DB05436 RK-0202 -0.03 -1.5 5.09e+00 g/l 163.195 66.4 37.67 15.34 3 3 3 3.82 -1.5 -1 0 1 true +biotech DB05437 RIGScan CR49 +biotech DB05438 IDM-4 +biotech DB05439 IDD-1 +small molecule DB05440 SRP 299 +biotech DB05441 AVAC +small molecule DB05442 BNP-166 3.49 -5.3 2.35e-03 g/l 485.397 89.9 121.88 49.23 6 4 1 14.88 -2.9 0 4 1 true +small molecule DB05443 ADL 10-0101 +small molecule DB05444 BRX-235 1.31 -2.5 9.08e-01 g/l 260.3348 49.75 84.66 28.6 3 5 1 18.8 8.68 1 3 1 true +biotech DB05445 TA-NIC 515.7030 +small molecule DB05446 LJP 1082 -3.2 -1.8 5.27e+00 g/l 337.349 179.05 75.2 32.24 11 8 6 1.79 9.31 -1 0 0 +small molecule DB05447 AVI-4557 +small molecule DB05448 PX-12 2.78 -2.4 7.83e-01 g/l 188.314 28.68 50.87 19.94 4 1 1 10.93 4.81 0 1 1 true +small molecule DB05449 FM-VP4 +small molecule DB05450 PYM50028 +small molecule DB05451 P54 +small molecule DB05452 PH-284 +small molecule DB05454 SR 57667 +small molecule DB05455 SR 121463 +small molecule DB05456 ETC-588 5.59 -7.6 2.06e-05 g/l 760.0761 111.19 226.18 93.43 41 4 0 1.86 -6.7 0 0 0 +small molecule DB05457 OSI-7904L +small molecule DB05458 ABT-089 1.16 -1.2 1.31e+01 g/l 192.2575 34.15 54.89 21.74 3 3 1 10.47 1 2 1 true +biotech DB05459 ABT-874 +small molecule DB05460 TLK-199 2.39 -5.3 2.45e-03 g/l 529.648 136.82 141.82 57.5 17 5 3 11.8 7.18 1 2 0 +small molecule DB05461 OPC-28326 4.28 476.051 52.65 129.32 49.91 7 3 1 13.85 9.71 1 3 1 true +small molecule DB05462 131-I-TM-601 5.85 -6.7 6.91e-05 g/l 373.5304 12.47 118.67 44.5 9 2 0 8.78 1 3 1 +small molecule DB05463 ISS-1018 +small molecule DB05464 NOX-700 +small molecule DB05465 MLN-518 4.52 -3.9 7.53e-02 g/l 562.703 92.29 162.58 64.11 10 8 1 14.01 9.03 1 5 1 +small molecule DB05466 R673 +small molecule DB05467 R667 +small molecule DB05468 R411 +small molecule DB05469 R450 +small molecule DB05470 VX-702 +biotech DB05471 SGN-30 +small molecule DB05472 omega interferon +small molecule DB05473 QR-334 +small molecule DB05474 T487 +small molecule DB05475 SCV-07 -1.4 -3 3.47e-01 g/l 333.3392 145.51 84.29 33.36 8 6 5 1.98 9.31 -1 2 1 true +small molecule DB05476 WX-UK1 +biotech DB05477 Dendritic cell therapy +small molecule DB05478 pradefovir mesylate 1.81 519.896 114.38 104.06 39.16 6 6 1 18.59 5.13 0 4 1 +small molecule DB05479 CZEN 002 -1.6 -4.8 2.61e-02 g/l 1664.884 642.98 437.71 172.61 50 24 23 3.48 11.57 2 6 0 +small molecule DB05480 PBI-1402 +small molecule DB05481 Recombinant alpha 1-antitrypsin +small molecule DB05482 LE-SN38 2.73 -3.1 2.90e-01 g/l 392.4046 99.96 106.12 41.43 2 5 2 9.68 3.91 0 5 1 true +small molecule DB05483 PCL-016 +small molecule DB05484 MDX-018 +biotech DB05485 ADH-1 +small molecule DB05486 MLN-1202 +small molecule DB05487 CC-8490 +small molecule DB05488 99mTc-ciprofloxacin -0.57 -2.4 1.35e+00 g/l 331.3415 72.88 87.94 33.12 3 6 2 5.76 8.68 0 4 1 true +small molecule DB05489 ACA 125 +small molecule DB05490 T131 -1.8 -4.3 9.00e-02 g/l 1974.365 881.08 565.8 208.03 47 37 35 3.27 12.66 8 5 0 +small molecule DB05491 ATN-161 +small molecule DB05492 Epicept NP-1 1.8 -2.6 4.72e-01 g/l 209.245 83.87 61.43 22.54 5 4 2 13.99 9.82 1 1 1 true +small molecule DB05493 NX-1207 +small molecule DB05494 CP-4055 -2.2 -0.74 4.38e+01 g/l 243.2166 128.61 54.54 22.74 2 7 4 12.55 -0.55 0 2 1 true +small molecule DB05495 PG-530742 +small molecule DB05496 TRX4 +small molecule DB05498 KW-7158 +small molecule DB05499 TAK-428 +biotech DB05500 AVN-944 +small molecule DB05501 AMD-070 +biotech DB05502 AG-858 +small molecule DB05505 NM-702 +small molecule DB05506 ISIS 113715 +small molecule DB05507 VX-765 +small molecule DB05508 PTI-901 1.36 377.862 70 91.5 35.97 2 5 2 7.39 11.54 1 6 1 true +small molecule DB05509 LI-301 +small molecule DB05510 Huperzine-A +small molecule DB05511 CF-101 1 -3.4 1.92e-01 g/l 510.2857 134.42 113.25 45.06 5 8 4 12.39 4.84 0 4 1 +biotech DB05512 MM-093 +small molecule DB05521 Telaprevir 2.56 -4.3 3.55e-02 g/l 679.8493 179.56 180.04 74.37 14 8 4 11.86 -0.69 0 5 0 The mean elimination half-life after single-dose oral administration of telaprevir 750 mg typically ranged from about 4.0 to 4.7 hours. At steady state, the effective half-life is about 9 to 11 hours. +small molecule DB05528 Mipomersen Mipomersem has a very long half life of 1-2 months. +small molecule DB05630 Sodium stibogluconate -3.4 907.88 269.08 96.29 39.78 8 17 5 2.29 -3 -2 4 0 +biotech DB05649 NTx-265 +small molecule DB05650 OT-551 +small molecule DB05651 MGCD-0103 +small molecule DB05652 VTP-201227 +small molecule DB05654 ZK-Epothilone +small molecule DB05655 TD-5108 +small molecule DB05657 TZP-101 +small molecule DB05658 SPL-7013 +small molecule DB05659 faropenem medoxomil 0.64 -2.5 1.18e+00 g/l 397.4 111.6 95.39 38.63 6 6 1 14.85 -2.8 0 4 1 true +small molecule DB05662 NP-50301 +small molecule DB05665 SCH-503034 1.93 -4.3 2.34e-02 g/l 519.6767 150.7 138.2 56.78 10 5 4 12.44 -0.91 0 3 1 +biotech DB05671 AC-100 +biotech DB05675 EP-2104R +biotech DB05679 CNTO 1275 +biotech DB05685 FX06 +small molecule DB05687 BL-1020 +small molecule DB05688 CRx-119 +small molecule DB05692 SCH-530348 +small molecule DB05694 NBI-56418 +small molecule DB05705 ALS-08 +small molecule DB05708 GTS-21 2.96 381.296 43.71 91.83 33.94 4 4 0 5.89 0 3 1 true +small molecule DB05710 Gantacurium Chloride 3.09±0.21 minutes +small molecule DB05712 AZD-9684 +small molecule DB05713 LY-517717 +small molecule DB05715 Genz-112638 +biotech DB05718 Maxy-G34 +small molecule DB05719 Elesclomol 2.34 -5.2 2.82e-03 g/l 400.518 64.68 115.48 41.34 6 2 2 10.45 -2.7 0 2 1 true +small molecule DB05722 CGC-11047 +small molecule DB05723 ALKS 29 +small molecule DB05730 PMI-001 +small molecule DB05732 Strontium malonate +small molecule DB05736 MIV-701 +small molecule DB05738 vapitadine dihydrochloride 0.81 369.289 72.94 96.14 32.39 1 3 2 14.11 9.98 1 4 1 true +biotech DB05739 CYT006-AngQb 4 months +small molecule DB05740 RPI-78M +small molecule DB05741 AGS-005 +small molecule DB05742 AGS-004 +small molecule DB05743 MAP-0004 +small molecule DB05744 CRx-139 +small molecule DB05745 CHR-2797 +small molecule DB05746 PF-03187207 +small molecule DB05747 R-851 +small molecule DB05748 NB-002 +small molecule DB05749 MPI-674 +small molecule DB05750 AVE-1625 +small molecule DB05751 RP01 +small molecule DB05752 ALKS 27 +small molecule DB05753 VSF-173 +small molecule DB05754 IPH 1101 +small molecule DB05755 BF-37 +small molecule DB05756 PAC-113 +small molecule DB05757 DNB-001 +biotech DB05758 CYT007-TNFQb +biotech DB05759 IMC-A12 "148 h (3 mg/kg dose level) +209 h (6mg/kg dose level)" +small molecule DB05760 MK-0974 +small molecule DB05761 ASF-1096 +small molecule DB05764 ABT-263 14-25 hours +small molecule DB05765 ATX-201 +small molecule DB05766 ACP-104 +small molecule DB05767 HMPL-004 +small molecule DB05768 Alkaline Phosphatase +small molecule DB05769 LCP-AtorFen +small molecule DB05771 LLL-3348 +small molecule DB05772 Rob 803 +small molecule DB05773 ado-trastuzumab emtansine Ado-trastuzumab emtansine has a long half life of about 4 days. +small molecule DB05774 IMC-11F8 +small molecule DB05775 CRx-401 +biotech DB05776 IC41 +small molecule DB05777 ART-123 "2–3 days after sc injection; +19.82 +/- 2.10 hours after IV injection" +small molecule DB05778 Col-118 +small molecule DB05779 oglufanide disodium +small molecule DB05780 ATX-101 +small molecule DB05781 AC-1202 +small molecule DB05785 LGD-1550 +small molecule DB05786 MGI-114 1.19 -2.7 5.20e-01 g/l 246.3016 57.53 70.91 27.33 1 3 2 12.77 -1.7 0 3 1 true +biotech DB05787 LM-609 +small molecule DB05789 MX6 +small molecule DB05790 SR 140333 4.44 -9.1 4.87e-07 g/l 656.124 29.54 189.03 70.41 9 2 0 -1.1 1 6 1 +small molecule DB05791 Perflubron emulsion 4.74 -4.2 3.14e-02 g/l 498.962 0 48.52 21.18 7 0 0 0 0 1 +small molecule DB05792 SR 31747 7.4 396.437 3.24 111.68 44.23 6 1 0 9.95 1 3 1 +biotech DB05793 PRO-542 +biotech DB05794 recombinant human relaxin 219.4523 +small molecule DB05795 YKP-10A +small molecule DB05796 SLV 306 4.02 -5.5 1.50e-03 g/l 534.6432 113.01 145.94 57.79 12 5 2 3.88 0.36 -1 4 0 +small molecule DB05797 TNX-901 +small molecule DB05798 GEM-231 +small molecule DB05799 NOX-100 +small molecule DB05800 beta alethine -0.77 -2.2 1.64e+00 g/l 294.437 110.24 78.22 32.71 11 4 4 15.3 9.43 2 0 1 true +small molecule DB05801 GTI 2040 +small molecule DB05802 MLN-02 +small molecule DB05803 ISIS 14803 +small molecule DB05804 dehydroepiandrosterone sulfate 0.49 -4.7 8.06e-03 g/l 368.488 80.67 94.65 39.86 2 4 1 -1.4 -7.5 -1 4 1 true +small molecule DB05805 NS-2359 +small molecule DB05806 BNP 1350 3.84 -4.4 1.94e-02 g/l 448.5863 79.73 120.05 48.96 4 4 1 11.71 3.86 0 5 1 true +biotech DB05807 HGTV-43 +small molecule DB05808 PI-88 +biotech DB05809 TA-CIN +small molecule DB05810 99mTc-glucarate +biotech DB05811 HSV-2 theracine +small molecule DB05812 Abiraterone 5.1 -5.1 3.05e-03 g/l 349.509 33.12 107.3 42.04 1 2 1 18.2 4.81 0 5 1 true Terminal elimination half-life = 5-14 hours +small molecule DB05813 autologous activated macrophage therapy +small molecule DB05814 GPI-1485 +biotech DB05815 GnRH pharmaccine 1212.3143 +small molecule DB05816 intranasal apomorphine +small molecule DB05817 VNP 40101M -0.01 -2.6 7.36e-01 g/l 307.775 103.86 61.91 26.65 3 5 1 12.87 0 0 1 true +biotech DB05818 SGN-15 +biotech DB05819 NBI-6024 +small molecule DB05820 DP-b99 +small molecule DB05821 DP-VPA +small molecule DB05822 NCX 4016 +small molecule DB05824 CNS-5161 4.05 -5.7 7.60e-04 g/l 351.917 41.62 103.02 37.49 4 3 1 8.51 1 2 1 true +small molecule DB05825 NCX 1015 +small molecule DB05826 Prolease-r-hFSH +biotech DB05827 G207 +small molecule DB05828 LU-31130 +biotech DB05829 Preotact 9.42 kDa The mean half-life is approximately 1.5 hours. +small molecule DB05830 7a-methyl-19-nortestosterone 2.65 -3.9 3.91e-02 g/l 288.4244 37.3 84.5 33.93 0 2 1 19.38 -0.88 0 4 1 true +small molecule DB05831 ING-1 +small molecule DB05832 PPI-1019 +small molecule DB05833 lymphotoxin beta receptor +small molecule DB05834 OC-1012 +small molecule DB05835 NS-3728 +biotech DB05836 AG-702 +small molecule DB05837 OSI-7836 -2.3 311.743 131.77 64.89 25.59 2 7 5 9.27 -0.62 0 2 1 true +small molecule DB05838 OPC-51803 5 -5.1 3.85e-03 g/l 454.004 52.65 130.69 49.92 5 3 1 14.81 1.57 0 4 1 true +small molecule DB05839 BG-777 +small molecule DB05840 AGI-1096 +small molecule DB05841 AI-128 +small molecule DB05842 AI-850 +small molecule DB05843 trans NV-04 +small molecule DB05844 MX-1094 +small molecule DB05845 NV-07a +small molecule DB05846 Mito-4509 +small molecule DB05847 heat-activated liposome technology +biotech DB05848 humanized SMART Anti-IL-12 Antibody +small molecule DB05849 NCX 950 +small molecule DB05851 Biomed 101 +biotech DB05852 cryopreserved human liver cells +small molecule DB05854 CLX-0921 +small molecule DB05855 Rivanicline 1.32 -1.5 4.74e+00 g/l 162.2316 24.92 52.22 19.24 4 2 1 10.47 1 1 1 true +small molecule DB05856 CPD 923 +biotech DB05857 Q-Derp1 +biotech DB05858 BI-K0376 +small molecule DB05859 PI-166 +small molecule DB05860 PEG-Infergen +small molecule DB05861 TASQ 1.25 -2 1.78e+00 g/l 172.1833 55.98 49.06 17.64 1 2 1 13.81 3.04 0 2 1 true +small molecule DB05862 ISV-403 +biotech DB05863 TRX1 +small molecule DB05864 PPI-2458 2.07 -4 4.39e-02 g/l 424.531 115.71 110.43 46.28 9 5 2 13.45 -3.6 0 3 1 true +small molecule DB05865 VIT-100 +small molecule DB05866 ETC-1001 +biotech DB05867 99mTc-14 F7 Mab +small molecule DB05868 BILN 2061 4.43 -5.4 2.88e-03 g/l 774.925 181.31 204.13 82.31 10 10 4 3.73 2.37 -1 7 0 +small molecule DB05869 CTI-01 0.24 -0.57 3.13e+01 g/l 116.1152 43.37 27.51 11.39 3 2 0 16.9 -7.7 0 0 1 true +biotech DB05870 anti-alpha5Beta1-integrin antibody +small molecule DB05871 UC-781 4.07 -4.4 1.23e-02 g/l 335.848 34.4 97.63 35.48 5 1 1 10.85 -2.8 0 2 1 +biotech DB05872 PA mAb +small molecule DB05873 AVI-4020 +small molecule DB05874 AEOL 10150 +biotech DB05875 substance P 1347.6300 +small molecule DB05876 PDE4 +biotech DB05877 PYY3-36 +small molecule DB05878 AIR-Epinephrine +biotech DB05879 AME-527 +small molecule DB05880 MBT-0312 +small molecule DB05881 EHT 0202 +small molecule DB05882 CHF 4227 +biotech DB05883 ABX-PTH +small molecule DB05884 HCV-086 3.27 -4.1 3.57e-02 g/l 420.455 97.64 106.42 42.83 5 4 2 7.05 -1.7 0 3 1 true +small molecule DB05885 UCB 44212 0.51 -2.4 1.02e+00 g/l 232.2272 63.4 64.33 21.1 4 2 1 14.66 -0.75 0 1 1 true +small molecule DB05886 NV-18 +small molecule DB05887 TAFA-93 +small molecule DB05888 MEM 1414 +biotech DB05889 CMC-544 +small molecule DB05890 VEGF-AS +small molecule DB05891 HD-O -1 184.067 54.7 32.23 11.98 2 2 2 13.5 9.79 2 1 1 true +biotech DB05892 RI 624 +small molecule DB05894 GT 389-255 +biotech DB05895 HGS-TR2J +small molecule DB05896 Sirna-027 +small molecule DB05897 rhIGFBP-3 +small molecule DB05898 CERE-110 +small molecule DB05899 IT-101 +small molecule DB05900 INSM-18 +small molecule DB05901 ABR-215757 +small molecule DB05902 dust mite allergen extracts +small molecule DB05903 KOS-1584 +small molecule DB05904 BLX-883 +small molecule DB05905 TD-2749 +biotech DB05906 CCR5 mAb +biotech DB05907 AL-108 +small molecule DB05909 cat hair allergenic extracts +small molecule DB05910 ALS-357 +small molecule DB05911 RUS 3108 +small molecule DB05912 REN-850 +small molecule DB05913 OSI-930 +small molecule DB05914 mesenchymal stem cells +biotech DB05915 MYO-029 +biotech DB05916 CT-011 +small molecule DB05917 EP-1572 +small molecule DB05918 LS11 +small molecule DB05919 DDP-200 +small molecule DB05920 RTA 744 +small molecule DB05921 CRA-024781 +small molecule DB05922 Hedgehog pathway inhibitor +small molecule DB05923 ECO-4601 +small molecule DB05924 NLX-P101 +small molecule DB05925 alprazolam lingual spray +small molecule DB05926 Actyve hormone therapy +small molecule DB05928 CHIR-258 +small molecule DB05929 GPI-0100 +small molecule DB05930 SB-559448 +small molecule DB06038 ITMN-191 +small molecule DB06039 PA-1050040 +small molecule DB06042 ZEN-012 +small molecule DB06058 XTL-6865 +small molecule DB06060 ADX-48621 +small molecule DB06061 AZD-8330 +biotech DB06062 XOMA 052 +small molecule DB06063 CAM-2029 +small molecule DB06064 KAI-1455 +small molecule DB06066 ARD-07 +small molecule DB06069 XMT-1001 +small molecule DB06070 SNX-5422 +small molecule DB06071 DTS-201 +small molecule DB06073 CTS-21166 +small molecule DB06080 ABT-869 +small molecule DB06089 ICA-105665 +small molecule DB06090 TC-5619 2.74 -3.8 5.59e-02 g/l 361.4369 58.37 103.6 39.15 4 3 1 14.57 7.44 1 5 1 true +small molecule DB06093 ABT-560 +small molecule DB06094 OGX-427 +small molecule DB06096 NXN-188 +small molecule DB06097 GSK-923295 +small molecule DB06098 PRLX 93936 +biotech DB06101 IMC-1C11 +small molecule DB06103 VX-148 +small molecule DB06127 KRP-104 +small molecule DB06129 SVV-001 +biotech DB06130 FAV-201 +small molecule DB06144 Sertindole 4.29 -4.7 9.63e-03 g/l 440.941 40.51 131.77 47.17 5 2 1 14.36 8.59 1 5 1 true 3 days +small molecule DB06147 Sulfathiazole 0.88 -2.4 9.21e-01 g/l 255.317 85.08 62.27 23.96 2 4 2 6.93 2.04 -1 2 1 true 0.05 7.2 +small molecule DB06148 Mianserin 3.52 -3.1 2.32e-01 g/l 264.3648 6.48 84.5 30.76 0 2 0 6.92 0 4 1 true 10-17 hours +biotech DB06149 Teicoplanin 1879.6580 70-100 hours +small molecule DB06150 Sulfadimethoxine 1.08 -3 2.78e-01 g/l 310.329 116.43 77.75 29.6 4 7 2 6.91 1.95 -1 2 1 true 1.63 +small molecule DB06151 Acetylcysteine -0.03 -1.5 5.09e+00 g/l 163.195 66.4 37.67 15.34 3 3 3 3.82 -1.5 -1 0 1 true 9.52 (at 25 °C) 5.6 hours (adults), 11 hours (neonates) +small molecule DB06155 Rimonabant 5.47 -5.4 2.00e-03 g/l 463.787 50.16 122.83 47.96 4 3 1 12.42 1.68 0 4 1 6 to 9 days with normal BMI and 16 days if BMI is greater than 30 +biotech DB06168 Canakinumab 145200.0000 26 days +biotech DB06186 Ipilimumab 148 kDa "Terminal Elimination Half-life: 14.7 -15.4 days +" +small molecule DB06193 Pixantrone Half life is 12 hours. [2] +small molecule DB06196 Icatibant -2.3 -4.4 5.70e-02 g/l 1304.522 523.72 332.91 137.03 30 23 15 3.46 11.45 3 7 0 After subcutaneous administration, mean elimination half-life was 1.4 ± 0.4 hours. +small molecule DB06201 Rufinamide 0.95 -2.6 6.42e-01 g/l 238.1935 73.8 67.07 20.42 3 3 1 12.69 -1.1 0 2 1 true 0.835 Elimination half-life, healthy subjects and patients with epilepsy = 6-10 hours. +small molecule DB06203 Alogliptin 0.66 -2.8 5.80e-01 g/l 339.3916 93.67 104.26 35.44 3 5 1 9.47 1 3 1 true Terminal half-life = 21 hours +small molecule DB06204 Tapentadol 3.47 -2.5 7.80e-01 g/l 221.3385 23.47 69.56 26.58 5 2 1 10.28 9.6 1 1 1 true 2.87 9.34 - 10.45 Elimination half-life, IV: 4 hours. +small molecule DB06207 Silodosin 2.96 -4.7 1.11e-02 g/l 495.5345 97.05 128.92 49.89 14 6 3 14.87 9.66 1 3 1 true "Silodosin = 13.3 ± 8.07 hours; +KMD-3213G = 24 hours; " +small molecule DB06209 Prasugrel 3.67 -5.2 2.37e-03 g/l 373.441 46.61 96.81 37.7 6 3 0 14.25 5.48 0 4 1 true 3.536 The active metabolite has an elimination half-life of about 7.4 hours (range 2-15 hours). +small molecule DB06210 Eltrombopag 4.02 -4.6 1.03e-02 g/l 442.4666 114.59 126.48 47.64 5 7 3 3.99 0.17 -1 4 1 "About 21-32 hours in healthy patients. +About 26-35 hours in patients with idiopathic thrombocytopenic purpura." +small molecule DB06212 Tolvaptan 4.14 -5.6 1.24e-03 g/l 448.941 69.64 129.16 48.16 3 3 2 11.76 -2.1 0 4 1 Terminal half life, oral dose = 12 hours. +small molecule DB06213 Regadenoson -0.89 -1.9 4.85e+00 g/l 390.354 186.46 95.48 37.48 4 10 5 12.37 1.63 0 4 1 true "Initial phase: 2-4 minutes; +Intermediate phase: 30 minutes (this phase coincides with a loss of the pharmacodynamic effect); +Terminal phase: 2 hours " +small molecule DB06216 Asenapine 3.72 401.84 12.47 81.65 30.9 2 1 0 7.29 1 4 1 true 24 hours (range of 13.4 - 39.2 hours) +small molecule DB06218 Lacosamide 0.18 -2.7 4.65e-01 g/l 250.2936 67.43 67.57 26.68 6 3 2 12.47 -1.5 0 1 1 true 0.728 13 Hours +small molecule DB06228 Rivaroxaban 1.74 -4.6 1.00e-02 g/l 435.881 88.18 104.74 43.53 5 5 1 13.6 -1.6 0 4 1 true The terminal half life is 5-9 hours in adults and 11-13 hours in the elderly. +small molecule DB06237 Avanafil 2.42 -4.2 2.97e-02 g/l 483.951 125.39 131.75 50.87 9 9 3 12.53 5.54 0 4 1 true Mean elimination half-life = 5.36 - 10.66 hours +small molecule DB06255 Incadronate -0.29 -1.3 1.44e+01 g/l 273.1605 127.09 57.17 23.53 4 7 5 -1.1 5.48 -2 1 1 true 0.26-0.40 h (t1/2 alpha) and 1.58 - 1.98 h (t1/2 beta). [8] +small molecule DB06262 Droxidopa -2.4 -1.1 1.53e+01 g/l 213.1873 124.01 50.29 19.63 3 6 5 1.46 8.72 0 1 1 true 2-3 hours. +small molecule DB06267 Udenafil 3.2 -3.8 7.98e-02 g/l 516.656 117.92 153.11 56.34 10 8 2 7.21 8.48 1 4 1 +small molecule DB06268 Sitaxentan 3.35 -4.4 1.81e-02 g/l 454.905 107.73 105.8 43.12 5 6 1 6.89 0.75 -1 4 1 true 10 hours +biotech DB06271 Sulodexide 5000-8000 Da The elimination half-life was 11.7 +/- 2.0 h after intravenous administration, 18.7 +/- 4.1 h after 50 mg per os, and 25.8 +/- 1.9 h after 100 mg per os. +biotech DB06273 Tocilizumab 148 kDa The half-life of tocilizumab is concentration-dependent. The concentration-dependent apparent half-life is up to 11 days for 4 mg/kg and up to 13 days for 8 mg/kg every 4 weeks in patients with RA at steady-state. The half-life in children with PJIA is up to 16 days. The half-life in pediatric patients with SJIA is up to 23 days. +small molecule DB06274 Alvimopan 3.25 -4.7 8.34e-03 g/l 424.5326 89.87 120.56 46.77 8 5 3 3.71 10.66 0 3 1 true 10 to 17 hours (gut metabolite: 10 to 18 hours) +biotech DB06285 Teriparatide 4117.7150 +small molecule DB06287 Temsirolimus 4.39 -5.6 2.35e-03 g/l 1030.2871 241.96 277.07 112.71 11 14 4 9.96 -2.9 0 4 0 Temsirolimus exhibits a bi-exponential decline in whole blood concentrations and the mean half-lives of temsirolimus and sirolimus were 17.3 hr and 54.6 hr, respectively. +small molecule DB06288 Amisulpride 1.5 -3.1 2.93e-01 g/l 369.479 101.73 99.84 39.82 7 6 2 14.03 7.05 1 2 1 true 1.06 9.37 Approximately 12 hours +small molecule DB06290 SIMEPREVIR 4.69 -5.4 3.03e-03 g/l 749.939 156.89 206.95 79.98 7 9 2 3.77 1.62 -1 7 1 The half-life of simeprevir is about 41 hours in HCV patients. +small molecule DB06292 Dapagliflozin 2.52 -3.4 1.73e-01 g/l 502.99 99.38 104.93 42.53 7 6 4 12.57 -3 0 3 1 13.8 hours with the consumption of a 50 mg dose. +small molecule DB06335 Saxagliptin 0.88 -2.1 2.26e+00 g/l 315.41 90.35 83.99 34.22 2 4 2 14.74 7.9 1 5 1 true "Saxagliptin = 2.5 hours; +5-hydroxy saxagliptin = 3.1 hours; " +biotech DB06366 Pertuzumab 148 kDa 18 days +biotech DB06372 Rilonacept 251 kDa 8.6 days +small molecule DB06402 Telavancin 2.32 -5.1 1.48e-02 g/l 1792.096 598.09 429.41 175.05 30 29 23 1.55 9.99 1 10 0 Terminal elimination half-life = 8 ± 1.5 hours (with normal renal function) +small molecule DB06414 Etravirine 3.67 -4.4 1.69e-02 g/l 435.277 120.64 111.87 41.07 4 6 2 12.49 4.13 0 3 1 Half life of 9.05-41 hours. +small molecule DB06439 Tyloxapol +small molecule DB06554 Gaboxadol -1.3 -0.93 1.66e+01 g/l 140.1399 50.36 35.5 13.31 0 3 2 5.12 8.85 0 2 1 true +small molecule DB06581 Bevirimat 5.88 -6.6 1.35e-04 g/l 584.8262 100.9 161.75 68 7 5 2 4.16 -7.1 -2 5 0 56.3 to 69.5 hours +small molecule DB06589 Pazopanib 3.59 -4 4.33e-02 g/l 437.518 119.03 132.18 45.41 5 7 2 10.41 5.07 0 4 1 true 35 hours. Oral absorption is not the rate limiting step of elimination from the plasma. +small molecule DB06590 Ceftaroline fosamil -0.79 -4.5 2.45e-02 g/l 684.685 223.24 171.63 63.77 11 13 4 1.8 0.39 -2 5 0 1.60 hours (600 mg dose). +small molecule DB06594 Agomelatine 2.83 -4.5 7.76e-03 g/l 243.301 38.33 71.64 27.18 4 2 1 15.96 -0.94 0 2 1 true <2 hours +small molecule DB06605 Apixaban 2.22 -3.8 6.79e-02 g/l 459.4971 110.76 126.9 49.62 5 5 1 13.12 -1.6 0 5 1 true If administered orally, the half life is 12 hours (due to prolonged absorption). If administerd by I.V., the half-life is about 5 hours. +small molecule DB06614 Peramivir -0.22 -2.7 7.05e-01 g/l 328.4072 151.03 84.17 35.16 7 7 5 4.18 11.7 0 1 1 true +small molecule DB06616 Bosutinib 4.87 -4.8 9.50e-03 g/l 530.446 82.88 142.12 56.14 9 8 1 15.48 8.43 1 4 1 Terminal phase elimination half-life, single oral dose, fed-state = 22.5 hours +small molecule DB06623 Flupirtine 2.61 -3.6 7.32e-02 g/l 304.3195 89.27 85.49 31.37 6 5 3 12.9 7.5 1 2 1 true 6.5 hrs (average), 11.2-16.8 hrs (average 14 hrs) (elderly), 8.7-10.9 hrs (average 9.8 hrs) (in those with moderate-level renal impairment). +small molecule DB06626 Axitinib 4.8 Axitinib has a half life of 2.5 to 6.1 hours. +small molecule DB06637 Dalfampridine 0.08 0.46 2.71e+02 g/l 94.1145 38.91 28.6 9.62 0 2 1 8.95 1 1 1 true 11 "Immediate release form = 3.5 hours; +Extended release form = 5.47 hours; " +biotech DB06643 Denosumab 144.7 kDa 25.4 days +biotech DB06655 Liraglutide 3751.2 Da approximately 13 hours. +small molecule DB06663 Pasireotide 3.03 -5.7 2.03e-03 g/l 1047.2062 281.2 286.66 111.29 18 10 9 9.09 10.43 2 8 0 The half-life is 12 hours. +biotech DB06674 golimumab 146943.1937 daltons Golimumab has a long half-life of about 2 weeks. +biotech DB06681 Belatacept 92.3 kDa (with glycosylation) "Mean terminal elimination half-life: +10 mg/kg, kidney transplant recipients= 9.8 days; +5 mg/kg, kidney transplant recipient = 8.2 days " +small molecule DB06684 Vilazodone 4.21 -3.6 1.23e-01 g/l 441.5249 102.29 129.71 50.02 7 4 2 14.19 8.6 1 5 1 true 7.1 25.4h +small molecule DB06689 Ethanolamine Oleate 6.78 343.5444 37.3 87.4 37.09 16 2 1 4.99 -1 0 0 +small molecule DB06691 Mepyramine 2.89 -2.6 7.81e-01 g/l 285.384 28.6 87.74 32.89 7 4 0 8.76 1 2 1 true 3.27 8.85 (at 20 °C) +biotech DB06692 Aprotinin 6511.4390 Following this distribution phase, a plasma half-life of about 150 minutes is observed. At later time points, (i.e., beyond 5 hours after dosing) there is a terminal elimination phase with a half-life of about 10 hours. +small molecule DB06693 Mevastatin 4.03 -3.7 7.98e-02 g/l 408.5283 104.06 112.13 45.31 11 5 3 4.21 -2.7 -1 2 1 true 3.95 +small molecule DB06694 Xylometazoline 4.68 -4.4 8.93e-03 g/l 244.3752 24.39 77.82 29.85 3 2 1 10.29 1 2 1 true 3.2 +small molecule DB06695 Dabigatran etexilate 5.17 -5.1 4.66e-03 g/l 627.7332 154.03 176.43 71.11 17 8 2 17.89 3.87 0 4 0 3.8 12-14 hours in healthy volunteers. 14-17 hours in patients treated for prevention of venous thromboembolism following hip- or knee-replacement surgery. +small molecule DB06696 Arbekacin -2.9 -1.1 4.10e+01 g/l 552.619 297.27 129.08 56.65 10 15 11 12.49 9.99 5 3 0 3 hours +small molecule DB06697 Artemether 3.02 -2.8 4.57e-01 g/l 298.3746 46.15 74.66 32.12 1 5 0 -3.9 0 4 1 true 3.53 Artemether, 1.6 +/- 0.7 and 2.2 +/- 1.9 hr; Dihydroartemisinin, 1.6 +/- 0.6 and 2.2 +/- 1.5 hr +small molecule DB06698 Betahistine 0.59 -0.44 4.93e+01 g/l 136.1943 24.92 41.33 15.85 3 2 1 9.77 1 1 1 true 0.68 10.1 (at 10 °C) 3-4 hours +small molecule DB06699 Degarelix 2.66 -5.6 4.10e-03 g/l 1632.259 512.87 431.13 169.03 41 18 17 10.49 11.02 1 8 0 "Terminal half-life: 41.5 - 70.2 days; +Absorption half-life: 32.9 hours; +Half-life from injection site: 1.17 days. " +small molecule DB06700 Desvenlafaxine 2.6 -2.3 1.40e+00 g/l 263.3752 43.7 78.54 30.29 4 3 2 10.11 8.87 1 2 1 true 0.21 The mean terminal half life is 11.1 hours and may be prolonged in patients with renal and/or moderate to severe hepatic impairment. +small molecule DB06701 Dexmethylphenidate 1.47 -3.1 1.82e-01 g/l 233.3062 38.33 66.73 26.23 4 2 1 9.09 1 2 1 true 2-4 hours +small molecule DB06702 Fesoterodine 5.45 -5.3 2.05e-03 g/l 411.5769 49.77 124.08 48.29 11 3 1 14.98 10.64 1 2 0 7-8 hours for the active metabolite 5-hydroxymethyl tolterodine +small molecule DB06703 Gadobutrol -0.47 -1.3 3.52e+01 g/l 604.71 194.04 141.06 44.15 10 13 3 1.54 9.95 -1 1 0 1.81 hours (1.33-2.13 hours). +small molecule DB06704 Iobenguane 1.53 -3.5 8.78e-02 g/l 275.0896 64.4 58.32 21.93 2 3 2 11.27 1 1 1 true Physical half life = 13.2 hours +small molecule DB06705 Gadofosveset trisodium -1.2 975.87 268.96 241.55 69.9 23 15 0 0.78 9.67 -5 3 0 18.5 hours +small molecule DB06706 Isometheptene 2.07 -1.7 3.06e+00 g/l 141.2539 12.03 47.59 18.81 4 1 1 10.67 1 0 1 true +small molecule DB06707 Levonordefrin -0.77 -1.1 1.46e+01 g/l 183.2044 86.71 48.87 18.81 2 4 4 9.63 8.96 1 1 1 true +small molecule DB06708 Lumefantrine 8.34 -7.2 3.09e-05 g/l 528.94 23.47 160.81 60.69 10 2 1 14.1 9.78 1 4 0 ~ 4.5 days +small molecule DB06709 Methacholine -2.7 -3.5 6.78e-02 g/l 160.234 26.3 55.76 18.43 4 1 0 -7 1 0 1 true +small molecule DB06710 Methyltestosterone 3.61 -4.3 1.39e-02 g/l 302.451 37.3 89.07 35.65 0 2 1 19.09 -0.53 0 4 1 true 3.36 6-8 hours +small molecule DB06711 Naphazoline 3.44 -3.7 3.81e-02 g/l 210.2744 24.39 65.52 23.77 2 2 1 10.19 1 3 1 true +small molecule DB06712 Nilvadipine 2.97 -4.5 1.24e-02 g/l 385.3707 134.24 101.8 37.54 7 6 1 -0.57 0 2 1 true +small molecule DB06713 Norelgestromin 3.18 -4.7 6.05e-03 g/l 327.4605 52.82 95.85 38.53 1 3 2 11.47 3.12 0 4 1 true +small molecule DB06714 Propylhexedrine 3.37 -3.2 9.04e-02 g/l 155.2804 12.03 49.54 20.27 3 1 1 10.61 1 1 1 true +small molecule DB06715 Potassium Iodide 0.2 166.0028 0 0 1.78 0 0 0 1 0 1 true +small molecule DB06716 Fospropofol 2.23 -3 3.02e-01 g/l 288.2766 75.99 72.88 29 6 4 2 1.44 -5 -2 1 1 true 8.2 - 9.0 "When given to a patient, the half-lives are as follows: +Fospropofol = 0.81 hours; +Propofol metabolite = 1.13 hours +" +small molecule DB06717 Fosaprepitant 2.89 -5 6.32e-03 g/l 614.4066 123.93 138.63 49.92 9 9 3 1.02 5.69 -2 4 1 9-13 hours +small molecule DB06718 Stanozolol 4.33 -5.3 1.73e-03 g/l 328.4916 48.91 96.8 39.29 0 2 2 16.23 2.86 0 5 1 true 24 hours +biotech DB06719 Buserelin The elimination half-life is approximately 50 to 80 minutes following intravenous administration, 80 minutes after subcutaneous administration and approximately 1 to 2 hours after intranasal administration. +biotech DB06720 Velaglucerase alfa ~63 kDa 11-12 minutes. +small molecule DB06723 Aluminum hydroxide 1.45 78.0036 0 0 1.78 0 0 0 15.7 -1.8 0 0 1 true +small molecule DB06724 Calcium carbonate +small molecule DB06725 Lornoxicam 2.53 -3.9 4.61e-02 g/l 371.819 99.6 97.02 33.77 2 6 2 6.88 4.78 -1 3 1 true 2.62 3-5 hours +small molecule DB06726 Bufuralol 3.24 -3.9 3.56e-02 g/l 261.3593 45.4 77.43 30.88 5 2 2 13.06 9.24 1 2 1 true 3.50 +small molecule DB06727 Sparteine 2.98 -2.4 9.31e-01 g/l 234.3803 6.48 71.82 28.4 0 2 0 9.46 2 4 1 true +small molecule DB06728 Aniline 0.89 -0.71 1.80e+01 g/l 93.1265 26.02 30.76 10.29 0 1 1 4.64 0 1 1 true 0.90 4.6 (at 25 °C) +small molecule DB06729 Sulfaphenazole 1.59 -3 2.78e-01 g/l 314.362 90.01 85.21 31.82 3 4 2 6.9 2.43 -1 3 1 true 1.52 +small molecule DB06730 Gestodene 3.15 -4.7 5.81e-03 g/l 310.4299 37.3 92.99 35.94 1 2 1 17.08 -1.9 0 4 1 true 16 to 18 hrs. +small molecule DB06731 Seproxetine 3.8 -4.5 9.15e-03 g/l 295.2995 35.25 75.59 28.13 6 2 1 9.77 1 2 1 true 4-16 days +small molecule DB06732 beta-Naphthoflavone 4.72 -5.4 1.01e-03 g/l 272.2974 26.3 83.42 29.9 1 2 0 15.42 -5.4 0 4 1 true +small molecule DB06733 Bafilomycin A1 +small molecule DB06734 Bafilomycin B1 +small molecule DB06738 Ketobemidone 2.01 -1.9 3.01e+00 g/l 247.3327 40.54 73.12 27.83 3 3 1 9.44 8.09 1 2 1 true "Plasma half-life: 2.42 +/- 0.41 h (m +/- SD). +Elimination half-life: 3.27 +/- 0.32 h" +small molecule DB06741 Gavestinel +small molecule DB06742 Ambroxol 7-12 hours +small molecule DB06743 ginkgolide-A 1.21 -2.1 3.05e+00 g/l 408.3992 128.59 90.17 38.35 1 6 2 11.77 -4.1 0 6 1 true +small molecule DB06744 ginkgolide-B 0.49 -1.9 5.21e+00 g/l 424.3986 148.82 91.38 39.2 1 7 3 11.71 -3.5 0 6 1 true +small molecule DB06745 ginkgolide-C 0.24 -1.7 8.99e+00 g/l 440.398 169.05 92.67 40.09 1 8 4 11.7 -3.3 0 6 1 true +small molecule DB06746 ginkgolide-J 0.23 -1.8 6.96e+00 g/l 424.3986 148.82 91.46 39.26 1 7 3 11.76 -3.3 0 6 1 true +small molecule DB06747 ginkgolide-M 0.6 -1.7 7.96e+00 g/l 424.3986 148.82 91.58 39.37 1 7 3 12.05 -3.3 0 6 1 true +small molecule DB06748 ginsenoside C -0.02 -3.1 7.84e-01 g/l 1079.2685 357.06 260.93 117.65 15 22 14 11.75 -3.6 0 8 0 +small molecule DB06749 ginsenoside Rb1 -0.34 -3 1.18e+00 g/l 1109.2945 377.29 266.96 119.29 16 23 15 11.75 -3.6 0 8 0 +small molecule DB06750 Ginsenoside Rg1 0.59 -3.4 3.31e-01 g/l 801.0127 239.22 203.73 88.2 10 14 10 11.91 -3 0 6 0 +small molecule DB06751 Drotaverine 5.35 -5.3 2.00e-03 g/l 397.5072 48.95 117.99 46.99 9 5 1 7.4 1 3 1 true 7 to 12 hours +small molecule DB06766 Alcaftadine 2.09 -3 3.33e-01 g/l 307.3895 38.13 102.88 34.68 1 3 0 7.16 1 4 1 true 3.202 The elimination half-life of the carboxylic acid metabolite is approximately 2 hours following topical ocular administration. +small molecule DB06768 Ammonium lactate -0.51 0.91 8.66e+02 g/l 107.1085 60.36 29.68 7.65 1 3 1 3.78 -3.7 -1 0 1 true +small molecule DB06770 Benzyl alcohol 1.07 -0.61 2.68e+01 g/l 108.1378 20.23 32.87 11.89 1 1 1 15.02 -2.8 0 1 1 true 1.1 15.4 +small molecule DB06771 Besifloxacin 0.7 -3.4 1.43e-01 g/l 393.84 86.87 101.75 39 3 6 2 5.64 9.67 0 4 1 true 6.0-7.0 The average elimination half-life of besifloxacin in plasma following multiple dosing was estimated to be 7 hours. +small molecule DB06772 Cabazitaxel 3.69 -5.3 4.13e-03 g/l 835.9324 202.45 213.4 86.39 15 10 3 11.97 -3.6 0 6 0 Following a one-hour intravenous infusion, plasma concentrations of cabazitaxel can be described by a three-compartment pharmacokinetic model with α-, β-, and γ- half-lives of 4 minutes, 2 hours, and 95 hours, respectively. +small molecule DB06775 Carglumic Acid -1.1 -1 1.91e+01 g/l 190.154 129.72 39.41 16.78 5 5 4 3.36 -2.3 -2 0 1 true -1.097 Median values for the terminal half-life was 5.6 hours (range 4.3-9.5). +small molecule DB06777 Chenodeoxycholic acid 3.01 -4.3 1.97e-02 g/l 392.572 77.76 109.27 46.39 4 4 3 4.6 -0.54 -1 4 1 true 4.15 +small molecule DB06779 Dalteparin "Terminal Half life: +Intravenous - 2 hours. Subcutaneous - 3-5hours" +small molecule DB06781 Difluprednate 3.28 -4.7 9.70e-03 g/l 508.5515 106.97 125.38 51.46 8 5 1 13.55 -3.4 0 4 1 +small molecule DB06782 Dimercaprol 0.58 -1.6 2.76e+00 g/l 124.225 20.23 32.91 12.88 2 1 3 9.58 -2.8 0 0 1 true 8.62 (at 25 °C) The drug has a short half life. +small molecule DB06795 Mafenide -0.37 -1.6 5.18e+00 g/l 186.232 86.18 46.69 18.24 2 3 2 10.27 9.24 1 1 1 true +small molecule DB06800 Methylnaltrexone 0.59 -4.7 7.29e-03 g/l 356.4354 66.76 107.42 38.12 2 4 2 7.4 -3.9 1 6 1 true 2.200 "terminal: 8.89 ± 2.59 h (intravenous) +terminal: 6.14- 8.83 h (subcutaneous) " +small molecule DB06802 Nepafenac 1.53 -4.1 1.97e-02 g/l 254.2839 86.18 74.46 26.63 4 3 2 15.82 1.83 0 2 1 true +small molecule DB06803 Niclosamide 4.49 -4.6 7.99e-03 g/l 327.12 95.15 80.51 28.47 3 4 2 6.89 -4.4 -1 2 1 true +small molecule DB06804 Nonoxynol-9 3.49 -6.5 2.14e-04 g/l 616.8235 103.3 169.01 77.07 35 10 1 15.12 -2.7 0 1 0 +small molecule DB06809 Plerixafor 0.62 -4 4.72e-02 g/l 502.782 78.66 155.01 60.51 4 8 6 10.54 4 3 0 6.0 - 7.5 "Terminal elimination half-life, NHL patients: 4.4 hours; +Terminal elimination half-life, MM patients: 5.6 hours; +Terminal elimination half-life, Hodgkin's lymphoma patients: 3.5 hours; +Distribution half-life: 0.3 hours " +small molecule DB06810 Plicamycin -0.23 -2.9 1.30e+00 g/l 1085.1454 358.2 257.01 114.41 15 24 11 8.49 -3.6 0 8 0 +small molecule DB06811 Polidocanol 5.15 -5.1 1.86e-03 g/l 230.3868 29.46 69.99 31.24 13 2 1 15.12 -2.7 0 0 1 true 3.94 The half-life is approximately 1.5 h. +small molecule DB06813 Pralatrexate 0.1 -4.4 1.78e-02 g/l 477.4726 207.3 126.82 47.31 10 11 5 3.44 2.86 -2 3 0 12-18 hours +small molecule DB06817 Raltegravir -0.39 444.4163 150.02 112.59 42.47 6 7 3 5.62 -1.5 -1 3 1 true 9 hours +small molecule DB06822 Tinzaparin Anti-Xa activity is 82 minutes. Anti-IIa activity is 71 minutes. +small molecule DB06827 Viomycin -3.4 -2.8 1.04e+00 g/l 685.69 390.36 171.46 66.95 10 15 16 10.5 10.14 3 2 0 +small molecule DB06828 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole 3.3 -2.9 2.88e-01 g/l 226.2738 29.95 67.35 24.88 4 1 1 16.76 -4.9 0 3 1 true +small molecule DB06829 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID 4.52 -5.7 9.01e-04 g/l 454.335 95.86 106.5 42.62 7 6 3 3.07 4.88 -2 3 1 true +small molecule DB06830 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) 0.15 -1.4 1.10e+01 g/l 276.1611 135.29 57.59 23.73 7 7 5 0.69 -5.2 -2 0 1 true +small molecule DB06831 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE 2.74 -4.8 6.41e-03 g/l 450.901 96.36 121.58 44.03 4 6 1 9.91 3.88 0 5 1 true +small molecule DB06832 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL 3.28 -3.4 1.03e-01 g/l 271.2432 66.49 81.69 27.21 2 3 2 7.53 1 0 3 1 true +small molecule DB06833 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE 5.82 -5.5 1.16e-03 g/l 332.4818 16.96 116.17 40.36 5 1 1 10.25 1 4 1 +small molecule DB06834 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide 3.01 -4.2 2.03e-02 g/l 362.425 82.94 105.26 39.47 4 3 3 13.91 4.38 0 4 1 true +small molecule DB06835 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID -0.57 -3.2 2.98e-01 g/l 482.53 146.79 123.81 48.88 11 7 4 1.52 9.42 -1 2 1 true +small molecule DB06836 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE 1.52 -3.8 6.56e-02 g/l 389.878 107.86 95.92 38.04 4 6 3 8.81 -1.9 0 2 1 true +small molecule DB06837 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide 0.7 -3.4 1.62e-01 g/l 370.3991 118.89 98.65 38.08 6 5 5 8.79 -0.99 0 3 1 true +small molecule DB06838 methyl L-phenylalaninate 0.8 -1.8 3.11e+00 g/l 179.2157 52.32 49.89 19.38 4 2 1 6.97 0 1 1 true +small molecule DB06839 N-(ethoxycarbonyl)-L-leucine 1.25 -1.2 1.26e+01 g/l 203.2356 75.63 49.99 21.32 6 3 2 4.07 -1 0 1 true +small molecule DB06840 diethyl [(1R)-1,5-diaminopentyl]boronate 0.85 -1.5 6.26e+00 g/l 202.102 70.5 54.13 25.13 9 4 2 10.26 2 0 1 true +small molecule DB06841 D-phenylalanyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-prolinamide 0.33 -4 4.50e-02 g/l 451.97 156.14 129.93 46.67 11 6 5 12.47 11.81 2 2 1 true +small molecule DB06842 (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one 1.94 -3 2.88e-01 g/l 278.3468 59.59 76.8 30.9 7 3 2 13.35 -2.2 0 2 1 true +small molecule DB06843 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE -1.8 -2.1 2.35e+00 g/l 315.2224 145.61 71.01 28.02 3 8 3 1.16 4.97 -2 3 1 true +small molecule DB06844 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE 2.82 -4.2 3.16e-02 g/l 449.506 113.41 119.4 44.38 5 7 2 6.23 2.55 -1 5 1 true +small molecule DB06845 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide 0.57 -3.3 1.85e-01 g/l 371.4766 111.31 115.18 41.82 7 5 4 15.31 11.49 2 3 1 true +small molecule DB06846 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-DIHYDROXY-HEPTANOIC ACID 3.88 -4.8 6.91e-03 g/l 413.4818 82.69 114.05 44.66 9 4 3 4.62 -2.7 -1 3 1 true +small molecule DB06847 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine 3.96 -5 3.85e-03 g/l 358.4363 87.05 108.49 40.49 5 5 2 17.61 7.29 1 3 1 true +small molecule DB06848 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine 3.7 -5.4 1.84e-03 g/l 424.579 55.56 119.9 47.52 3 3 1 9.47 1 5 1 true +small molecule DB06849 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine 2.91 -4.4 1.38e-02 g/l 348.4382 55.56 104.39 39.29 3 3 1 9.47 1 4 1 true +small molecule DB06850 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide 0.85 -3.5 1.37e-01 g/l 385.5031 111.31 119.78 43.07 7 5 4 15.26 11.49 2 3 1 true +small molecule DB06851 N-(pyridin-3-ylmethyl)aniline 2.47 -1.9 2.10e+00 g/l 184.2371 24.92 58.71 20.73 3 2 1 4.86 0 2 1 true +small molecule DB06852 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE 3.74 -4.2 2.66e-02 g/l 419.907 73.05 119.22 44.19 3 4 3 7.95 7.88 1 6 1 true +small molecule DB06853 N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide 1.26 -3.7 7.93e-02 g/l 399.5297 111.31 124.38 45.49 7 5 4 15.22 11.49 2 3 1 true +small molecule DB06854 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 3.48 -4.7 5.99e-03 g/l 328.3672 98.78 118.86 36.64 3 4 4 8.85 10.61 1 4 1 true +small molecule DB06855 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 3.13 -4.3 1.82e-02 g/l 342.3675 108.01 114.15 36.49 5 5 4 9.29 8.59 1 3 1 true +small molecule DB06856 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE 4.33 -5.2 2.19e-03 g/l 381.4433 95.12 117.98 41.96 4 4 4 9.78 9.02 1 4 1 true +small molecule DB06857 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE 3.05 -4.8 6.30e-03 g/l 429.64 99.2 108.45 36.66 3 4 4 7.21 10.23 1 2 1 true +small molecule DB06858 N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide 1.62 -4 4.60e-02 g/l 413.5563 111.31 128.98 48.17 7 5 4 15.22 11.49 2 3 1 true +small molecule DB06859 N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE 3 -4.6 9.57e-03 g/l 394.896 100.67 127.27 41.87 10 6 3 9.85 1 2 1 true +small molecule DB06860 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 1.92 -2.6 7.37e-01 g/l 272.686 50.27 72.74 26.76 1 3 0 -0.24 0 3 1 true +small molecule DB06861 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE 0.8 -2.7 4.37e-01 g/l 226.3153 87.17 73.55 25.7 7 4 3 14.75 12.87 1 1 1 true +small molecule DB06862 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID -0.16 -2.6 6.59e-01 g/l 277.317 103.7 64.82 25.65 4 5 4 2.44 -6.4 -1 1 1 true +small molecule DB06864 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID -0.41 -1.9 2.73e+00 g/l 240.2094 111.9 57.88 22.36 5 6 3 3.63 -3.1 -2 1 1 true +small molecule DB06865 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID 2.12 -4.1 3.32e-02 g/l 382.4528 127.63 117.52 42.4 8 6 5 4.52 12.88 0 3 1 true +small molecule DB06866 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID 2.34 -4.6 1.06e-02 g/l 396.4794 116.63 122.01 44.84 9 6 4 4.5 12.87 0 3 1 true +small molecule DB06867 3,6,9,12,15,18-HEXAOXAICOSANE 0.48 -2.7 6.20e-01 g/l 294.3844 55.38 77.73 35.87 17 6 0 -3.4 0 0 1 true +small molecule DB06868 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide 2.9 -4.2 2.08e-02 g/l 336.856 49.41 92.14 36.47 6 2 1 14.72 -0.086 0 2 1 true +small molecule DB06869 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE 2.31 -4.3 2.18e-02 g/l 479.012 113.76 126.63 51 9 5 3 14.01 8.19 1 3 1 true +small molecule DB06870 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE 3.95 -4.2 1.99e-02 g/l 312.4458 37.3 95.42 36.54 2 2 1 18.9 -0.14 0 4 1 true +small molecule DB06871 17-METHYL-17-ALPHA-DIHYDROEQUILENIN 4.54 -5.1 2.18e-03 g/l 282.3768 40.46 84.5 32.7 0 2 2 9.79 -3 0 4 1 true +small molecule DB06872 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE 1.14 -3 3.22e-01 g/l 294.326 78.87 75.68 29.35 6 4 2 9.47 -2.7 0 2 1 true +small molecule DB06873 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE 2.04 -4.8 6.09e-03 g/l 382.4098 88.1 103.14 40.11 9 5 2 9.95 -2.7 0 3 1 true +small molecule DB06874 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL 3.52 -4.3 2.32e-02 g/l 450.288 114.85 113.15 42.25 5 6 2 12.15 1.72 0 3 1 +small molecule DB06875 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE 4.24 -4.7 5.47e-03 g/l 279.2652 64.25 77.54 28.23 1 3 2 7.93 -6.2 0 3 1 true +small molecule DB06876 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE 2.97 -4 4.39e-02 g/l 412.487 77.15 123.93 46.6 4 5 2 12.44 7.88 1 5 1 true +small molecule DB06877 N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE 2.63 -3.4 1.26e-01 g/l 280.3244 64.78 83.15 30.25 3 2 2 11.59 1.64 0 3 1 true +small molecule DB06878 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide 1.3 -2.9 4.46e-01 g/l 323.818 75.43 86.14 33.68 5 3 2 14.62 8.14 1 2 1 true +small molecule DB06879 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE 2.15 -3.8 7.33e-02 g/l 412.4358 98.08 108.79 41.23 2 6 1 5.63 0 4 1 true +small molecule DB06880 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE 1.05 -3.1 1.93e-01 g/l 263.3785 72.35 76.42 30.6 4 3 2 9.26 2 2 1 true +small molecule DB06881 (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE -0.29 -1.4 8.11e+00 g/l 210.1217 104.06 44.89 17.6 5 5 3 1.36 -4.5 -2 0 1 true +small molecule DB06882 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea 4.36 -4.9 5.28e-03 g/l 399.4882 84.97 123.11 43.68 4 3 3 11.23 4.33 0 4 1 +small molecule DB06883 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea 3.64 -4.2 1.98e-02 g/l 349.4295 84.97 106.66 37.77 4 3 3 11.55 4.3 0 3 1 true +small molecule DB06884 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE 2.48 -4.2 1.69e-02 g/l 284.3529 61.36 94.73 32.42 5 3 3 8.4 3.51 0 2 1 true +small molecule DB06885 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid 2.57 -3.5 7.91e-02 g/l 261.1972 58.89 57.7 22.49 6 4 1 3.87 2.07 -1 1 1 true +small molecule DB06886 N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL 1.87 -4.5 1.49e-02 g/l 467.5573 107.97 127.63 50.41 10 4 3 13.29 -2.8 0 3 1 true +small molecule DB06887 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER 0.43 -3.5 1.10e-01 g/l 385.435 125.04 94.08 38.91 4 5 3 -1.4 -4.4 -1 2 1 true +small molecule DB06888 (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE 1.86 -3.1 3.35e-01 g/l 403.4338 86.27 116.32 42.01 0 6 2 8.26 7.01 1 6 1 true +small molecule DB06889 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one 1.19 -3.4 1.22e-01 g/l 288.328 87.13 77.68 28.49 2 5 1 4.1 1.83 -1 4 1 true +small molecule DB06890 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE 2.69 -3.1 1.75e-01 g/l 240.3003 41.99 72.66 25.62 4 2 1 13.25 5.65 0 2 1 true +small molecule DB06891 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE 1.04 -3.2 2.18e-01 g/l 387.819 158.13 79.05 31.34 3 7 3 6.42 -0.78 -1 2 1 true +small molecule DB06892 (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide 2.71 -4.5 1.56e-02 g/l 452.1671 70.92 92.99 34.91 5 4 2 8.13 -2.8 0 2 1 true +small molecule DB06893 1-DECANE-SULFONIC-ACID 1.6 -3.5 7.27e-02 g/l 222.345 54.37 58.13 26 9 3 1 -0.59 -1 0 1 true +small molecule DB06894 1-DODECANOL 5.36 -4.9 2.60e-03 g/l 186.3342 20.23 58.94 25.86 10 1 1 16.84 -2 0 0 1 true +small molecule DB06896 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide 4.31 -5.4 1.73e-03 g/l 458.4163 87.32 122.63 44.85 5 3 2 13.1 5.02 0 5 1 true +small molecule DB06897 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol 5.34 -4.3 2.21e-02 g/l 407.893 71.18 116.95 43.85 7 4 2 15.96 3.67 0 4 1 true +small molecule DB06898 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol 2.15 -2.5 7.26e-01 g/l 240.2606 76.96 70.57 25.71 1 4 2 9.76 5.46 0 3 1 true +small molecule DB06899 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE 2.05 -3.9 5.88e-02 g/l 414.524 127.23 117.66 44.38 5 6 3 15.24 7.77 1 3 1 true +small molecule DB06900 1-[4-(hydroxymethyl)phenyl]guanidine 0.3 -2.3 8.58e-01 g/l 165.1924 82.13 59.01 17.53 2 4 4 15.1 10.64 1 1 1 true +small molecule DB06901 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL 1.23 -1.6 4.22e+00 g/l 168.2328 37.3 48.31 19.16 4 2 1 14.82 -2.8 0 1 1 true +small molecule DB06902 4-(1-methyl-1-phenylethyl)phenol 4.7 -4 2.09e-02 g/l 212.2869 20.23 77.29 24.42 2 1 1 10.08 -5.5 0 2 1 true +small molecule DB06903 (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid 3.59 -3.8 4.15e-02 g/l 234.334 37.3 67.41 26.71 1 2 1 4.94 -1 3 1 true +small molecule DB06904 (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE 1.83 -2.3 1.43e+00 g/l 299.343 72.91 73.22 30.38 7 3 0 15.1 -6.8 0 2 1 true +small molecule DB06905 (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid 0.71 -4.6 8.13e-03 g/l 331.4492 72.55 99.17 38.17 9 4 2 4.01 10.01 0 1 1 true +small molecule DB06906 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER 0.38 -1.1 1.62e+01 g/l 183.1647 98.33 46.44 17.32 3 5 2 12.6 0.91 0 1 1 true +small molecule DB06907 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID 3.85 -4 2.87e-02 g/l 308.116 63.33 84.69 28.97 2 3 1 3.73 -0.76 -1 3 1 true +small molecule DB06908 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID 5.38 -4.5 1.48e-02 g/l 438.903 77.49 128.8 46.95 8 4 1 4.02 0.37 -1 4 1 +small molecule DB06909 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide 2.61 -3.9 4.73e-02 g/l 379.4555 81.07 121.09 41.51 6 5 2 14.78 5.16 0 4 1 true +small molecule DB06910 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE 2.97 -3.2 2.50e-01 g/l 406.5173 64.01 119.09 44.59 8 3 2 13.23 -0.62 0 3 1 true +small molecule DB06911 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide 1.77 -3.7 7.18e-02 g/l 351.871 75.43 95.29 37.11 6 3 2 14.74 8.12 1 2 1 true +small molecule DB06912 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE 3.1 -4.2 1.66e-02 g/l 264.3169 68.28 75.48 28.51 12 4 0 14.25 -4 0 0 1 true +small molecule DB06913 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE 3.57 -4.1 3.04e-02 g/l 357.275 78.91 73.33 27.01 6 3 3 6.87 1.58 0 1 1 true +small molecule DB06914 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE 2.22 -3.2 1.83e-01 g/l 292.761 36.28 77.76 30.1 5 3 0 6.75 0 3 1 true +small molecule DB06915 naphthalene-1,2,4,5,7-pentol 0.66 -2.1 1.65e+00 g/l 208.1675 101.15 52.41 19.17 0 5 5 8.48 -5.7 0 2 1 true +small molecule DB06916 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE 2.24 -3.1 3.21e-01 g/l 420.4644 94.4 125.17 44.64 6 7 1 14.84 6.25 0 5 1 true +small molecule DB06917 (4-fluorophenyl)(pyridin-4-yl)methanone 2 -2.6 5.47e-01 g/l 201.1964 29.96 54.69 19.56 2 2 0 3.18 0 2 1 true +small molecule DB06918 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE 2.84 -4.6 5.84e-03 g/l 249.3104 65.66 88.87 28.78 2 2 3 14.55 11.17 1 3 1 true +small molecule DB06919 D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide 2.05 -4.6 9.16e-03 g/l 385.887 75.43 106.24 39.34 6 3 2 14.65 7.7 1 3 1 true +small molecule DB06920 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE 3.35 -4.8 7.17e-03 g/l 484.907 90.98 128.79 47.29 5 4 2 11.46 -1.5 0 4 1 true +small molecule DB06921 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID -0.63 -2.7 9.39e-01 g/l 454.477 146.79 114.47 45.38 9 7 4 1.51 9.4 -1 2 1 true +small molecule DB06922 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid 2.33 -4.8 6.74e-03 g/l 389.3576 111.98 103.12 39.03 5 6 2 3.07 -7 -2 4 1 true +small molecule DB06923 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE 2.84 -4.6 5.86e-03 g/l 249.3104 65.66 88.87 29.14 2 2 3 14.95 11.21 1 3 1 true +small molecule DB06924 (2R)-2-benzyl-3-nitropropanoic acid 1.44 -2.7 4.45e-01 g/l 209.1986 83.12 52.64 19.68 5 4 1 3.94 -1 1 1 true +small molecule DB06925 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE 4.34 -5.6 9.88e-04 g/l 422.4025 80.9 115.13 42.03 4 4 2 11.49 4.04 0 4 1 +small molecule DB06926 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid 5.88 -5 2.98e-03 g/l 296.4449 57.53 90.03 36.54 14 3 2 4.99 -1.6 -1 0 0 +small molecule DB06927 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE 3.52 -3 2.42e-01 g/l 265.2634 77.39 74.16 28.03 2 3 2 8.75 -3.4 0 3 1 true +small molecule DB06928 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID 1.33 -2.7 8.27e-01 g/l 426.1408 111.9 85.13 34.13 8 6 3 1.82 -3 1 1 true +small molecule DB06929 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide 0.65 -3.2 1.91e-01 g/l 316.3981 99.28 99.86 35.14 6 4 3 15.27 11.48 1 2 1 true +small molecule DB06930 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide 2.73 -4.2 2.28e-02 g/l 318.3724 83.9 104.48 34.36 4 3 3 13.3 6.79 0 3 1 true +small molecule DB06931 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) 0.7 -1.6 8.20e+00 g/l 304.2143 135.29 66.79 27.94 9 7 5 0.69 -5.2 -2 0 1 true +small molecule DB06932 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine 2.76 -4.5 1.09e-02 g/l 334.3718 96.28 98.03 36.3 2 6 2 5.96 0 4 1 true +small molecule DB06933 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide 3.99 -5.6 1.12e-03 g/l 432.538 83.98 122.62 47.15 5 5 2 10.14 5.65 0 4 1 true +small molecule DB06934 (1R)-3-chloro-1-phenylpropan-1-ol 2.28 -1.9 2.12e+00 g/l 170.636 20.23 46.75 17.96 3 1 1 14.44 -3 0 1 1 true +small molecule DB06935 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID 3.41 -3.9 2.88e-02 g/l 234.1982 37.3 58.88 21.49 2 2 1 3.92 -1 2 1 true +small molecule DB06936 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide 1.42 -3.3 1.63e-01 g/l 344.4512 99.28 109.01 39.26 7 4 3 15.36 11.48 1 2 1 true +small molecule DB06937 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL 2.18 -2.5 8.56e-01 g/l 243.2149 86.72 64.53 23.67 1 4 3 8.2 -0.92 0 3 1 true +small molecule DB06938 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide 4.69 -5.1 3.48e-03 g/l 461.824 91.93 111.39 42.77 6 4 3 11.64 6.56 0 4 1 true +small molecule DB06939 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE 1.15 -2.7 7.22e-01 g/l 327.4374 66.64 87.09 36.01 4 3 1 8.49 1 2 1 true +small molecule DB06940 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide 1.78 -4.3 2.00e-02 g/l 382.4164 109.65 117.73 41.2 6 6 3 12.86 2.69 0 3 1 true +small molecule DB06941 (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide 2.44 -3.4 1.18e-01 g/l 277.388 57.22 83.02 29.95 3 4 1 11.82 7.77 1 2 1 true +small molecule DB06942 N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide 1.72 -3.9 4.62e-02 g/l 378.4674 99.28 119.96 41.3 7 4 3 15.24 11.48 1 3 1 true +small molecule DB06943 (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol 3 -4.2 1.77e-02 g/l 311.42 46.61 82.57 32.65 4 3 1 9.92 -4.9 0 2 1 true +small molecule DB06944 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide 3.8 -4.7 6.50e-03 g/l 291.3471 57.78 87.02 32.31 4 2 2 12.91 2.58 0 4 1 true +small molecule DB06945 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide 2.36 -4 4.41e-02 g/l 445.41 101.93 100.21 38.91 6 5 2 8.66 -4.1 0 3 1 true +small molecule DB06946 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid 0.28 -1.4 7.39e+00 g/l 200.1638 77.76 44.88 17.61 3 4 3 3.27 -3.6 -1 1 1 true +small molecule DB06947 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide 0.06 -3.5 1.14e-01 g/l 331.4127 125.3 103.01 36.51 6 5 4 15.28 11.48 2 2 1 true +small molecule DB06948 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE 4.54 -4.2 2.05e-02 g/l 323.3922 75.72 94.16 35.97 5 5 2 9.88 2 0 4 1 true +small molecule DB06949 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide 5.32 -5 4.63e-03 g/l 464.107 81.92 103.89 39.33 3 4 3 6.44 0.33 -1 3 1 true +small molecule DB06950 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide 5 -4.6 1.02e-02 g/l 448.494 81.92 92.25 35.74 3 4 3 6.44 -0.26 -1 2 1 true +small molecule DB06951 (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid 0.28 -2.8 5.19e-01 g/l 315.342 120.77 73.94 29.73 6 6 3 3.15 -2 1 1 true +small molecule DB06952 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID 0.92 -1.3 8.80e+00 g/l 192.1681 66.76 48.77 18.05 1 4 2 2.85 -5.1 -1 2 1 true +small molecule DB06953 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE 4.27 -4.7 1.02e-02 g/l 474.341 87.52 128.82 47.58 6 5 0 6.26 0 4 1 +small molecule DB06954 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl sulfamate 3.08 -4.1 2.68e-02 g/l 371.472 103.53 92.82 37.24 4 5 1 10.53 -6 0 3 1 true +small molecule DB06955 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid 4.66 -5.8 6.74e-04 g/l 454.262 121.97 117.14 43.12 2 4 5 3.21 -2 5 1 true +small molecule DB06956 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE 3.35 -4.1 2.86e-02 g/l 371.774 115.31 99.46 35.85 4 5 4 7.53 1.01 0 3 1 true +small molecule DB06957 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL 2.49 -3.4 1.78e-01 g/l 462.95 109.76 122.62 46.82 5 7 3 8.01 5.39 0 4 1 true +small molecule DB06958 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE 1.45 -3 4.04e-01 g/l 365.815 113.51 97.06 37.12 4 6 5 7.91 8.72 1 3 1 true +small molecule DB06959 (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE 3.33 -6.1 3.20e-04 g/l 394.4684 73.39 119.38 44.08 6 5 1 13.74 9.53 1 5 1 true +small molecule DB06960 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide 5.27 -5.1 2.96e-03 g/l 341.5286 69.56 101.34 43.32 16 3 3 13.59 -0.68 0 0 1 true +small molecule DB06961 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide 3.36 -3.6 1.13e-01 g/l 457.907 108.06 122.39 47.19 6 6 3 7.44 6.86 1 4 1 true +small molecule DB06962 (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone 3.49 -4.3 2.04e-02 g/l 412.4804 68.7 114.75 45.89 4 3 1 9.47 1 5 1 true +small molecule DB06963 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide 4.2 -4.9 4.62e-03 g/l 399.4882 85.83 120.45 45.2 7 4 2 16 8.17 1 4 1 true +small molecule DB06964 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE 3.82 -3.7 7.95e-02 g/l 388.802 104.82 101.23 38.75 5 5 3 7.17 -2.7 0 3 1 true +small molecule DB06965 HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER 3.86 -3.9 3.73e-02 g/l 298.3575 46.53 83.3 33.69 10 2 1 1.96 -1 1 1 true +small molecule DB06966 HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER 3.86 -3.9 3.73e-02 g/l 298.3575 46.53 83.3 33.64 10 2 1 1.96 -1 1 1 true +small molecule DB06967 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE 4.03 -4.4 1.58e-02 g/l 375.4668 91.98 114.96 43.18 6 5 2 17.18 7.76 1 4 1 true +small molecule DB06968 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) 2.07 -2.4 9.73e-01 g/l 218.2981 35.64 64.56 25.14 7 2 0 7.09 1 2 1 true +small molecule DB06969 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide 4.6 -5.3 2.49e-03 g/l 480.411 93.37 125.57 49.78 7 6 2 13.9 8.03 1 4 1 true +small molecule DB06970 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE 3.5 -4.9 5.87e-03 g/l 437.963 90.27 112.65 43.27 5 4 1 7.71 -4.8 0 3 1 true +small molecule DB06971 N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA 2.45 -4.2 1.93e-02 g/l 311.3352 85.59 86.11 33.49 5 4 2 10.06 -4.8 0 2 1 true +small molecule DB06972 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile 4.3 -4.8 7.05e-03 g/l 408.28 67.89 109.32 41.13 3 3 0 1.06 0 4 1 true +small molecule DB06973 4,4'-PROPANE-2,2-DIYLDIPHENOL 3.81 -3.4 8.65e-02 g/l 228.2863 40.46 79.28 25.41 2 2 2 9.78 -5.5 0 2 1 true +small molecule DB06974 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one 2.74 -4.3 2.37e-02 g/l 468.525 120.66 126.35 49.19 6 7 2 6.28 -3.2 -1 4 1 true +small molecule DB06976 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA 1.21 -4 3.95e-02 g/l 366.417 102.15 105.03 39.94 3 4 4 10.63 9.17 1 5 1 true +small molecule DB06977 (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE 2.56 -4.6 9.76e-03 g/l 383.4457 89.18 116.37 41.77 6 5 2 13.42 9.5 1 5 1 true +small molecule DB06978 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide 4.38 -4.2 2.51e-02 g/l 444.075 91.15 93.91 36.36 4 5 3 6.44 0.011 -1 2 1 true +small molecule DB06979 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid 5.04 -5.1 2.70e-03 g/l 313.459 78.87 87.73 36.85 13 4 2 2.96 -1.1 -1 1 0 +small molecule DB06980 (2S)-2-(1H-indol-3-yl)hexanoic acid 3.42 -3.3 1.06e-01 g/l 231.2903 53.09 66.83 25.68 5 2 2 4.82 -1 2 1 true +small molecule DB06981 (2S)-2-(1H-indol-3-yl)pentanoic acid 2.99 -2.8 3.81e-01 g/l 217.2637 53.09 62.23 23.51 4 2 2 4.77 -1 2 1 true +small molecule DB06982 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid 4.29 -5.1 3.03e-03 g/l 374.4739 91.42 104.49 42.48 11 3 3 4.76 -1 2 1 true +small molecule DB06983 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol 2.47 -4 3.08e-02 g/l 331.3712 75.34 107.26 36.31 5 5 2 14.54 4.82 0 4 1 true +small molecule DB06984 (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL -0.01 -1.7 5.64e+00 g/l 269.36 72.72 71.72 28.75 4 4 4 12.88 8.25 1 2 1 true +small molecule DB06985 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid 3.68 -4.6 1.01e-02 g/l 392.3717 69.64 99.41 36.92 4 3 2 3.53 -3 -1 3 1 true +small molecule DB06986 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE 2.95 -4.7 6.46e-03 g/l 332.805 65.12 84.55 33.88 2 2 3 9.3 -1.5 0 4 1 true +small molecule DB06987 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANAMIDE 0.57 -2.8 4.29e-01 g/l 266.3361 84.58 73.51 29.98 8 4 3 14.08 9.67 1 1 1 true +small molecule DB06988 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE -0.27 -3.6 7.92e-02 g/l 314.3358 116.14 88.21 32.53 6 6 4 1.46 9.09 0 2 1 true +small molecule DB06989 {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID 1.37 -4.8 6.57e-03 g/l 407.438 119 100.92 40.11 9 5 2 -1.4 -6.9 -1 2 1 true +small molecule DB06990 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID 0.84 -3.5 1.05e-01 g/l 346.2949 138.68 86.89 34.38 8 8 3 3.98 2.93 -1 2 1 true +small molecule DB06991 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide 2.83 -4.8 5.82e-03 g/l 346.447 83.12 98.96 38.53 6 4 3 9.97 2.02 0 2 1 true +small molecule DB06992 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone 4.05 -4.2 2.00e-02 g/l 326.4078 33.2 93.43 36.19 2 2 0 0.4 0 3 1 true +small molecule DB06993 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine 0.38 -2.9 6.55e-01 g/l 458.523 113.76 119.31 45.04 7 7 3 19.67 8.37 1 4 1 true +small molecule DB06994 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine 3.65 -4.2 2.62e-02 g/l 453.958 99.08 126.23 46.63 7 5 1 19.65 7.55 1 4 1 true +small molecule DB06995 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide 3.05 -5 3.66e-03 g/l 398.3628 106.34 103.42 37.31 5 4 3 10.63 7.54 1 3 1 true +small molecule DB06996 D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide 0.63 -3.5 1.28e-01 g/l 359.4659 125.3 112.16 40.41 7 5 4 15.36 11.48 2 2 1 true +small molecule DB06997 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide 3.99 -5.3 2.10e-03 g/l 422.3842 96.11 109.44 39.9 5 3 3 10.63 5.02 0 4 1 true +small molecule DB06998 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid 4.14 -4.9 6.71e-03 g/l 499.195 87.07 102.06 40.06 6 5 2 2.3 -4.9 -1 2 1 true +small molecule DB06999 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide 3.59 -5 4.22e-03 g/l 413.826 91.92 96.83 38.45 5 4 2 7.17 1.65 0 3 1 true +small molecule DB07000 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide 3.3 -5.1 3.59e-03 g/l 442.439 104.81 110.48 42.58 5 5 2 7.28 4.67 0 4 1 true +small molecule DB07001 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine 2.23 -3.5 5.90e-02 g/l 210.296 45.11 67.43 22.66 2 3 2 7.4 1 2 1 true +small molecule DB07002 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile 2.24 -3.7 6.46e-02 g/l 336.3877 78.25 96.99 36.69 4 5 1 7.97 1 3 1 true +small molecule DB07003 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine 1.2 -2.6 4.65e-01 g/l 182.243 47.61 48.02 18.69 0 3 1 6.71 0 2 1 true +small molecule DB07004 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide 1.68 -4.1 2.37e-02 g/l 279.358 66.3 76.31 30.89 6 1 3 11.8 -3 0 1 1 true +small molecule DB07005 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide -0.1 -4.5 1.32e-02 g/l 394.49 127.04 123.91 43.2 7 4 4 15.24 11.48 2 3 1 true +small molecule DB07006 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE 3.24 -4.3 1.90e-02 g/l 416.426 100.79 116.36 44.07 5 5 3 8.1 -2.4 0 5 1 true +small molecule DB07007 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine 1.77 -4.2 1.86e-02 g/l 329.417 68.87 90.38 35.16 3 5 2 17.21 9.18 1 4 1 true +small molecule DB07008 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE 3.5 -3.7 7.27e-02 g/l 374.3496 80.52 109.18 36.27 5 5 0 6.43 0 5 1 true +small molecule DB07009 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL 3.87 -3.5 8.21e-02 g/l 277.2741 66.49 88.24 29.31 1 3 2 8.84 0.32 0 4 1 true +small molecule DB07010 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE 4.46 -5.2 2.60e-03 g/l 376.839 73.57 107.67 39.59 5 2 3 11.61 1.63 0 4 1 true +small molecule DB07011 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE 3.16 -3.7 7.37e-02 g/l 377.4363 48.75 116.08 41.33 5 5 0 8.16 1 5 1 true +small molecule DB07012 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE 0 -2.7 4.20e-01 g/l 201.1848 96.16 55.1 19.36 0 4 3 11.06 5.13 0 3 1 true +small molecule DB07013 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE 1.93 -4.5 1.32e-02 g/l 465.563 125.04 122.92 49.54 9 6 3 8.83 0.91 0 2 1 true +small molecule DB07014 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole 3.34 -3.6 9.52e-02 g/l 360.36 66.61 101.43 36.18 5 5 0 -2.1 0 4 1 true +small molecule DB07015 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine -0.13 -2.4 1.27e+00 g/l 339.3916 92.42 91.6 36.19 2 5 1 8.32 1 4 1 true +small molecule DB07016 (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline 1.03 -2.6 5.06e-01 g/l 211.281 46.17 57.49 22.02 1 3 2 5.83 2.71 -1 2 1 true +small molecule DB07017 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one 2.65 -3.7 6.22e-02 g/l 310.387 61.69 81.35 30.87 3 4 2 14.19 -0.78 0 2 1 true +small molecule DB07018 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE 3.18 -3.6 8.12e-02 g/l 328.4485 41.57 101.5 37.88 7 3 1 11.82 4.42 0 2 1 true +small molecule DB07019 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE 3.57 -5.4 1.70e-03 g/l 459.602 102.59 125.16 49.71 1 5 1 7.22 1 3 1 true +small molecule DB07020 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide 3.52 -3.6 9.41e-02 g/l 370.3642 112.49 117.03 38.32 4 4 3 9.75 1.67 0 5 1 true +small molecule DB07021 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine 1.18 -3.5 9.75e-02 g/l 318.2964 56.73 77.88 29.14 1 3 1 9.26 1 4 1 true +small molecule DB07022 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE 1.71 -4.3 1.98e-02 g/l 427.474 142.57 125.98 44.97 8 6 4 10.86 11.5 1 3 1 true +small molecule DB07023 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE 0.79 -3.4 1.52e-01 g/l 384.194 139.78 106.38 40.72 8 8 4 14.65 11.7 1 3 1 true +small molecule DB07024 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE 1.88 -2.9 4.81e-01 g/l 403.406 124.37 102.54 39.88 2 7 3 8.4 -3.8 0 4 1 true +small molecule DB07025 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE 3.41 -4.7 7.09e-03 g/l 386.4894 74.15 119.44 45.42 4 3 3 11.76 10.27 2 5 1 true +small molecule DB07026 (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE 1.34 -2.9 4.58e-01 g/l 383.3978 100.13 99.56 39.77 4 5 3 10.04 -4.1 0 4 1 true +small molecule DB07027 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide 1.78 -3.9 4.45e-02 g/l 369.4326 75.43 101.65 38.55 6 3 2 14.67 7.7 1 3 1 true +small molecule DB07028 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID 3.77 -5.1 3.55e-03 g/l 416.626 75.63 89.84 35.58 6 4 2 2.97 -1.4 -1 2 1 true +small molecule DB07029 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE 3.79 -4 3.70e-02 g/l 388.3761 80.52 113.77 38.46 5 5 0 6.43 0 5 1 true +small molecule DB07030 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID 2.88 -4.7 7.55e-03 g/l 364.737 121.45 89.32 34.28 7 6 2 3 -1.3 -1 2 1 true +small molecule DB07031 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID 4.55 -5.5 1.16e-03 g/l 399.4552 86.63 109.98 42.27 4 4 3 3.87 -3.9 -1 3 1 true +small molecule DB07032 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL 3.19 -3.3 1.12e-01 g/l 226.2274 53.6 63.87 24.14 1 2 2 9.13 -3.3 0 3 1 true +small molecule DB07033 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE 1.64 -3.2 1.48e-01 g/l 240.2573 65.45 71.14 25.07 2 3 2 9.41 0.45 0 3 1 true +small molecule DB07034 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID 1.47 -3.6 8.29e-02 g/l 343.2876 125.65 84.63 34.2 6 8 3 2.96 1.56 -2 3 1 true +small molecule DB07035 (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE 3.97 -4.4 1.74e-02 g/l 406.2177 62.12 98.23 35.5 4 3 1 10.34 -4.7 0 2 1 true +small molecule DB07036 (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol 3.6 -3.9 4.13e-02 g/l 362.3672 58.92 92.66 35.7 3 4 2 9.31 -4.1 0 4 1 true +small molecule DB07037 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL 0.6 -2.3 1.19e+00 g/l 262.2646 116.99 71.41 26.28 5 6 3 12.44 9.2 1 2 1 true +small molecule DB07038 2-(cyclohexylamino)benzoic acid 2.15 -3 2.11e-01 g/l 219.2796 49.33 64.52 24.18 3 3 2 2.17 5.02 -1 2 1 true +small molecule DB07039 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide 2.29 -4.3 2.24e-02 g/l 447.2265 106.14 102.44 38.44 5 5 2 11.95 -4 0 2 1 true +small molecule DB07040 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide 0.71 -2.8 4.89e-01 g/l 273.2193 108.3 69.28 25.06 1 4 2 13.45 1.19 0 3 1 true +small molecule DB07041 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide 3.8 -4.9 5.79e-03 g/l 428.4864 129.04 125.96 45.28 6 6 3 14.89 4.11 0 4 1 true +small molecule DB07042 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide 2.09 -3.9 4.66e-02 g/l 354.4096 148.49 102.89 38.49 6 7 4 13.58 6.7 0 3 1 true +small molecule DB07043 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide 2.55 -3.6 1.05e-01 g/l 407.4722 140.04 118.54 44.05 4 9 2 13.64 3.25 0 4 1 true +small molecule DB07044 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide 4.94 -4.8 8.44e-03 g/l 492.945 81.92 95.07 36.75 3 4 3 6.44 -0.21 -1 2 1 true +small molecule DB07045 (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 1.39 -2.9 5.11e-01 g/l 441.269 151.57 107.08 42.57 5 9 5 12.45 4.7 0 4 1 true +small molecule DB07046 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide 3.21 -4.7 1.03e-02 g/l 498.648 90.82 100.72 39.63 7 5 4 11.97 -3 0 2 1 true +small molecule DB07047 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID 4.85 -4.1 2.42e-02 g/l 283.107 57.53 70.04 26.49 2 3 2 2.7 -6.3 -1 2 1 true +small molecule DB07048 N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide 2.97 -4.2 2.37e-02 g/l 338.465 89.26 91.47 37.63 7 3 2 10.19 0.61 0 2 1 true +small molecule DB07049 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine 4.05 -4.7 7.84e-03 g/l 417.522 86.44 114.97 44.68 4 5 0 -1.5 0 3 1 true +small molecule DB07050 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide 0.26 -2.9 4.38e-01 g/l 320.369 132.11 69.33 27.64 3 6 2 6.4 -2.8 -1 2 1 true +small molecule DB07051 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 0.4 -3.9 3.55e-02 g/l 245.297 45.37 92.15 27.55 4 1 1 1.99 0 2 1 true +small molecule DB07052 5'-S-ethyl-5'-thioadenosine 0.42 -1.8 5.00e+00 g/l 311.36 119.31 78.83 31.6 4 7 3 12.47 4.99 0 3 1 true +small molecule DB07053 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID 5.3 -4.6 1.22e-02 g/l 476.445 86.72 117.62 46.02 11 5 1 3.96 -2.7 -1 4 0 +small molecule DB07054 (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL 3.73 -4.3 2.55e-02 g/l 465.4439 82.54 116.96 45.07 10 7 3 13.22 8.7 1 3 1 true +small molecule DB07055 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione 0.36 -2.2 1.38e+00 g/l 243.2215 91.84 65.11 23.3 3 5 1 4.42 -1.2 -1 3 1 true +small molecule DB07056 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide 3.23 -3.7 8.37e-02 g/l 395.904 79.37 102.94 40.28 6 4 1 6.8 1.68 -1 2 1 true +small molecule DB07057 (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid 0.72 -1.1 1.58e+01 g/l 221.2093 77.84 55 21.43 2 4 2 3.82 -4.2 -1 2 1 true +small molecule DB07058 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione 3.51 -4.2 1.96e-02 g/l 324.357 60.67 100.24 33.96 3 3 1 6.47 4.94 -1 4 1 true +small molecule DB07059 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE 1.35 -3.2 2.32e-01 g/l 398.4588 136.46 111.22 43.1 5 7 3 15.18 7.77 1 3 1 true +small molecule DB07060 3-(INDOL-3-YL) LACTATE 1.33 -2 2.12e+00 g/l 205.2099 73.32 54.55 20.7 3 3 3 4.14 -3.9 -1 2 1 true +small molecule DB07061 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL 4.39 -5 3.61e-03 g/l 340.5023 37.19 104.3 42.21 5 2 2 14.44 10.21 1 4 1 true +small molecule DB07062 N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide 1.72 -3.2 3.33e-01 g/l 493.557 150.17 125.12 50.02 5 7 3 6.82 -3.1 0 4 1 true +small molecule DB07063 {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID 3.94 -4.5 1.10e-02 g/l 376.352 55.12 89.01 33.81 4 3 1 4.22 1.45 -1 4 1 true +small molecule DB07064 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE 3.25 -3.5 1.01e-01 g/l 324.4168 43.78 97.28 36.56 1 2 1 9.44 -1.6 0 3 1 true +small molecule DB07065 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine 4.6 -4.8 7.60e-03 g/l 427.31 78.9 123.92 42.16 5 5 1 5.02 0 4 1 true +small molecule DB07066 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE 3.24 -4.8 5.60e-03 g/l 345.803 73.99 88.41 35.1 2 2 3 9.29 -2 0 4 1 true +small molecule DB07067 (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE 0.88 -3.1 2.71e-01 g/l 378.446 119.39 108.15 39.89 5 6 1 19.22 7.53 1 3 1 true +small molecule DB07068 (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID 1.33 -4 4.31e-02 g/l 488.552 157.33 118.78 49.99 14 6 3 -1.4 -6.9 -1 1 1 true +small molecule DB07069 3-Hydroxyhippuric acid 0.52 -1.8 2.91e+00 g/l 195.1721 86.63 48.1 18.47 3 4 3 3.25 -1.6 -1 1 1 true +small molecule DB07070 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid 3.93 -5.3 2.13e-03 g/l 427.3894 75.63 102.38 39.94 9 4 2 4.08 -1.9 -1 2 1 true +small molecule DB07071 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE 0.26 -2.8 4.17e-01 g/l 263.101 100.59 77.5 29.5 5 6 4 14.65 12.1 1 2 1 true +small molecule DB07072 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE 2.91 -4.2 2.74e-02 g/l 419.3674 59.97 94.99 37.24 3 4 1 9.87 1 4 1 true +small molecule DB07073 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one 2.18 -2.7 5.57e-01 g/l 266.359 42.43 70.9 28.85 1 4 0 16.31 1.18 0 3 1 true +small molecule DB07074 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER 2.4 -4.3 1.74e-02 g/l 377.3933 125.5 118.76 40.09 5 5 4 9.16 11.28 1 3 1 true +small molecule DB07075 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE 3.32 -4.5 1.16e-02 g/l 384.4769 97.52 116.27 44.59 4 4 3 13.02 10.28 2 5 1 true +small molecule DB07076 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE 4.24 -5.3 1.68e-03 g/l 373.4476 88.2 122.59 42.18 5 4 3 11.79 11.12 1 4 1 true +small molecule DB07077 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE 0.42 -2.5 6.77e-01 g/l 235.047 100.59 69.7 25.37 3 6 4 14.65 9.44 1 2 1 true +small molecule DB07078 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE 3.49 -3.9 4.58e-02 g/l 332.3526 74.35 97.95 36.55 3 3 3 9.82 -2.1 0 4 1 true +small molecule DB07079 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol 3.21 -4.5 8.97e-03 g/l 284.394 43.37 76.71 30.44 7 3 1 10.19 -4.9 0 1 1 true +small molecule DB07080 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE 3.83 -4.7 8.67e-03 g/l 481.333 57.61 90.51 35.14 7 3 1 7.45 -6.1 0 2 1 true +small molecule DB07081 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE 2.16 -4.2 2.79e-02 g/l 421.3402 77.04 102.18 34.86 5 4 1 8.78 1 3 1 true +small molecule DB07082 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL 3.96 -3.9 4.49e-02 g/l 341.1729 32.26 58.98 22.41 6 2 2 7.51 1.23 0 1 1 true +small molecule DB07083 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide 2.6 -4.5 1.27e-02 g/l 379.4953 75.43 110.66 42.21 7 3 2 15.59 7.66 1 3 1 true +small molecule DB07084 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide 2.85 -4.3 1.88e-02 g/l 417.4523 84.48 110.98 45.33 1 7 1 14.48 -3.6 0 3 1 true +small molecule DB07085 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID 2.85 -4.8 5.43e-03 g/l 364.755 95.5 93.29 34.56 6 5 3 3.56 0.28 -1 2 1 true +small molecule DB07086 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL 2.04 -3.4 1.13e-01 g/l 260.3282 49.69 74.73 28.62 2 3 2 9.47 -2.8 0 3 1 true +small molecule DB07087 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL 2.4 -3.7 5.58e-02 g/l 276.3707 49.69 78.43 31.16 2 3 2 9.47 -2.8 0 3 1 true +small molecule DB07088 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide 1.02 -3.3 1.80e-01 g/l 372.4613 108.51 113.5 41.47 7 5 3 15.21 11.48 1 3 1 true +small molecule DB07089 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide 5.16 -5.7 7.83e-04 g/l 427.947 88.2 127.73 44.66 7 4 3 13.19 6.7 0 3 1 true +small molecule DB07090 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE 3.55 -3.9 4.06e-02 g/l 334.84 49.41 92.38 36.26 3 2 1 13.81 -0.59 0 3 1 true +small molecule DB07091 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide 1.24 -3.5 1.14e-01 g/l 386.4879 108.51 118.1 43.05 7 5 3 15.17 11.48 1 3 1 true +small molecule DB07092 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE 1.56 -3.3 2.30e-01 g/l 448.5094 96.83 125.98 46.09 5 5 1 18.91 7.39 1 4 1 true +small molecule DB07093 {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID 1.98 -4.5 1.18e-02 g/l 351.765 90.81 81.66 32.58 4 5 1 3.74 2.3 -1 3 1 true +small molecule DB07094 1-(2,2'-bithiophen-5-yl)methanamine 2.74 -3.1 1.37e-01 g/l 195.304 26.02 53.23 20.94 2 1 1 8.77 1 2 1 true +small molecule DB07095 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide 2.28 -3.8 6.65e-02 g/l 370.4885 99.28 116.41 42.23 7 4 3 15.35 11.48 1 3 1 true +small molecule DB07096 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE 1.19 -2.7 3.97e-01 g/l 212.2041 72.19 60.47 20.78 0 3 2 9.01 2.64 0 3 1 true +small molecule DB07097 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide 5.7 -5.3 2.28e-03 g/l 470.155 81.92 106.11 41.48 4 4 3 6.44 0.38 -1 2 1 +small molecule DB07098 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide 4.95 -4.7 9.12e-03 g/l 492.945 81.92 95.07 36.99 3 4 3 6.44 -0.21 -1 2 1 true +small molecule DB07099 N-[4-(benzyloxy)phenyl]glycinamide 1.75 -3.6 5.83e-02 g/l 256.2997 64.35 75.36 28.4 5 3 2 13.99 7.98 1 2 1 true +small molecule DB07100 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL 1.44 -2.6 8.20e-01 g/l 294.737 84.41 78.71 29.22 2 5 4 7.94 8.76 1 3 1 true +small molecule DB07101 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide 2.64 -4.2 3.13e-02 g/l 482.193 90.82 96.14 37.56 7 5 4 11.88 -3 0 2 1 true +small molecule DB07102 (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid -0.31 -4.5 9.40e-03 g/l 328.3624 101.65 90.64 34.76 8 5 3 1.86 9.31 0 2 1 true +small molecule DB07103 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE 1.29 -2.1 1.67e+00 g/l 199.1635 49.36 49.93 19.62 4 3 0 2.2 -4.8 -1 1 1 true +small molecule DB07104 4-amino-N-[4-(benzyloxy)phenyl]butanamide 2.34 -4.3 1.52e-02 g/l 284.3529 64.35 84.81 32.48 7 3 2 14.76 9.99 1 2 1 true +small molecule DB07105 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE 1.81 -4.3 1.90e-02 g/l 405.902 134.09 119.73 39.94 8 5 5 11.79 10.18 1 2 1 true +small molecule DB07106 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE 0.31 -2.1 1.50e+00 g/l 175.295 53.11 62.56 20.78 6 3 2 10.65 2 0 1 true +small molecule DB07107 (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE 3.12 -5.7 7.53e-04 g/l 370.447 76.82 111.74 41.93 7 4 2 17.11 9.24 1 4 1 true +small molecule DB07108 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID 3.38 -3.9 3.02e-02 g/l 216.2078 37.3 58.67 21.43 2 2 1 4.08 -1 2 1 true +small molecule DB07109 (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid 1.56 -2.4 8.71e-01 g/l 194.184 66.76 51.5 19.36 3 4 2 3.77 -4.9 -1 1 1 true +small molecule DB07110 4-(4-FLUOROBENZYL)PIPERIDINE 2.73 -3.9 2.56e-02 g/l 193.2605 12.03 56.3 21.13 2 1 1 10.35 1 2 1 true +small molecule DB07111 (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid 6.01 -5.4 1.24e-03 g/l 344.4877 57.53 112.9 39.57 14 3 2 4.64 -2.9 -1 0 0 +small molecule DB07112 N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE 2.26 -3.5 1.32e-01 g/l 372.1153 99.52 75.38 29.28 3 5 3 2.67 0.99 -1 2 1 true +small molecule DB07113 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE 3.14 -4.4 1.76e-02 g/l 469.4838 116.59 125.32 47.13 7 7 2 17.25 7.77 1 4 1 true +small molecule DB07114 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID 0.86 -1.6 4.80e+00 g/l 215.226 83.47 50 20.12 2 4 2 4.5 -1 1 1 true +small molecule DB07115 N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide 2.15 -3.9 4.37e-02 g/l 374.863 97.54 89.58 35.6 4 4 1 9.7 0 2 1 true +small molecule DB07116 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE 0.69 -2.5 1.15e+00 g/l 327.2696 101.15 78.14 31.52 4 5 3 1.23 -3.2 -2 3 1 true +small molecule DB07117 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE 2.07 -4.2 3.10e-02 g/l 458.4693 116.76 123.02 46.19 5 7 2 7.67 2.95 0 5 1 true +small molecule DB07118 7-hydroxy-4-methyl-2H-chromen-2-one 2.19 -1.9 1.99e+00 g/l 176.1687 46.53 47.81 17.42 0 2 1 7.8 -7 0 2 1 true +small molecule DB07119 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL 4.35 -4.6 6.30e-03 g/l 270.71 40.46 76.41 28.32 1 2 2 7.78 -5.5 0 3 1 true +small molecule DB07120 N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE 0.95 -3 2.92e-01 g/l 269.3018 94.24 97.24 27.91 3 4 4 15.36 9.01 1 2 1 true +small molecule DB07121 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE 1.03 -4.1 3.50e-02 g/l 413.512 121.96 104.76 41.55 6 6 3 8.45 9.06 1 2 1 true +small molecule DB07122 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine 2.01 -3.4 9.50e-02 g/l 253.2991 78.97 87.32 27.01 4 4 3 16.49 10.27 1 2 1 true +small molecule DB07123 N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE 4.49 -5 3.14e-03 g/l 293.4027 20.31 91.36 34.71 3 1 0 -0.024 0 3 1 true +small molecule DB07124 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE 2.13 -4 3.84e-02 g/l 384.4338 97.58 115.73 41.89 6 7 1 14.34 9.5 1 5 1 true +small molecule DB07125 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid 1.99 -3.6 7.30e-02 g/l 326.3498 99.75 101.79 34.33 6 6 3 3.71 4.48 -1 3 1 true +small molecule DB07126 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE 3.29 -4.3 1.89e-02 g/l 402.471 135.88 104.7 42.26 6 7 3 8.94 2.37 0 4 1 true +small molecule DB07127 {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID 2.54 -3.9 5.37e-02 g/l 455.487 144.24 128.06 45.48 7 7 2 -1.6 -1 -1 4 1 true +small molecule DB07128 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE 4.45 -4.7 6.48e-03 g/l 344.842 67.14 109.8 38.11 6 5 2 10.59 0.97 0 3 1 true +small molecule DB07129 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine 2.17 -2.5 5.38e-01 g/l 179.2588 35.25 54.97 21.16 3 2 1 9.52 1 1 1 true +small molecule DB07130 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID 2.71 -4.8 6.06e-03 g/l 357.177 83.83 75.3 30.08 5 5 2 3.09 -5 -2 2 1 true +small molecule DB07131 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide 2.87 -4.1 3.10e-02 g/l 384.5151 99.28 121.01 44.29 7 4 3 15.3 11.48 1 3 1 true +small molecule DB07132 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA 1.25 -3.5 9.11e-02 g/l 282.2973 100.34 80.92 29.34 3 3 3 13.66 0.49 0 3 1 true +small molecule DB07133 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide 1.69 -4.5 1.19e-02 g/l 365.4687 75.43 106.48 39.36 6 3 2 15.45 7.7 1 3 1 true +small molecule DB07134 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE 2.8 -4 3.09e-02 g/l 328.794 66.48 76.25 30.41 2 3 1 3.78 -4.6 -1 3 1 true +small molecule DB07135 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE 1.2 -3.5 1.52e-01 g/l 430.5189 96.83 125.95 45.57 5 5 1 18.94 7.39 1 4 1 true +small molecule DB07136 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID -0.43 -3.6 1.22e-01 g/l 496.557 146.79 128.41 50.67 12 7 4 1.52 9.43 -1 2 1 true +small molecule DB07137 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE 2.24 -3.5 1.11e-01 g/l 337.3758 86.49 93.14 36.09 4 5 1 15.08 -3.2 0 4 1 true +small molecule DB07138 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one 5.17 -5.9 5.59e-04 g/l 436.262 45.03 108.15 38.75 2 4 0 -3.2 0 4 1 true +small molecule DB07139 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid 3.67 -4.8 4.83e-03 g/l 277.296 83.12 71.26 27.53 5 4 1 4.41 -8.3 -1 2 1 true +small molecule DB07140 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine 3.98 -5 3.85e-03 g/l 358.4363 87.05 108.49 40.69 5 5 2 17.61 7.29 1 3 1 true +small molecule DB07141 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine 4.22 -5.1 2.69e-03 g/l 372.4629 87.05 113.53 43.06 5 5 2 17.61 7.29 1 3 1 true +small molecule DB07142 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine 4.61 -5.3 2.13e-03 g/l 386.4894 87.05 118.57 45.18 5 5 2 17.61 7.29 1 3 1 +small molecule DB07143 D-phenylalanyl-N-benzyl-L-prolinamide 1.59 -4.1 3.07e-02 g/l 351.4421 75.43 101.43 37.08 6 3 2 15.39 7.7 1 3 1 true +small molecule DB07144 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine 4.58 -5.2 2.17e-03 g/l 386.4894 87.05 118.57 44.56 5 5 2 17.61 7.29 1 3 1 +small molecule DB07145 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE 3.8 -5 4.14e-03 g/l 433.4996 91.76 120.08 47.66 6 5 2 8.72 5.02 0 4 1 true +small molecule DB07146 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE 4.03 -4.1 3.41e-02 g/l 398.5001 53.33 121.81 45.23 6 4 2 9.28 1 5 1 true +small molecule DB07147 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate 3.81 -5.3 2.30e-03 g/l 420.4578 97.75 113.42 44.95 8 5 2 8.86 5.02 0 4 1 true +small molecule DB07148 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one 2.66 -4.1 2.89e-02 g/l 389.808 62.21 109.54 37.22 4 3 0 14.85 -4.3 0 4 1 true +small molecule DB07149 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one 0.5 -2.8 4.44e-01 g/l 275.2816 96.69 73.3 27.43 3 4 3 10.76 4.16 0 3 1 true +small molecule DB07150 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME 4.11 -4.8 4.29e-03 g/l 263.2906 52.82 80.03 28.82 2 3 2 8.59 2.9 0 3 1 true +small molecule DB07151 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one 3.26 -4.3 1.29e-02 g/l 278.3053 62.02 80.7 30.11 2 4 1 9 -2.1 0 3 1 true +small molecule DB07152 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide 2.84 -4.2 2.11e-02 g/l 362.3604 96.45 96.8 37.09 3 5 2 9.48 1.67 0 4 1 true +small molecule DB07153 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine 2.94 -4.5 1.15e-02 g/l 356.4189 105.51 100.76 39.02 6 7 2 17.61 7.29 1 2 1 true +small molecule DB07154 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE 0.74 -3.1 2.44e-01 g/l 343.3441 75.43 82.2 31.94 4 3 2 12.92 8.78 1 2 1 true +small molecule DB07155 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE 2.95 -3 3.10e-01 g/l 286.3688 49.41 82.53 31.43 3 2 1 13.96 -0.59 0 3 1 true +small molecule DB07156 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione 3.68 -5 4.82e-03 g/l 426.306 61.44 111.42 40.8 4 4 2 8.32 9.5 1 4 1 true +small molecule DB07157 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE 0.33 -3.9 5.52e-02 g/l 450.422 148.18 113.21 45.14 11 6 4 1 9.46 -1 2 1 true +small molecule DB07158 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE 2.05 -2.5 7.83e-01 g/l 227.2618 48.99 66.69 24.35 1 2 1 8.49 -0.35 0 3 1 true +small molecule DB07159 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one 3.84 -4.2 2.91e-02 g/l 470.4536 128.75 122 45.73 7 10 3 10.57 3.56 0 4 1 true +small molecule DB07160 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE 0.88 -1 2.76e+01 g/l 273.2824 105.23 63.12 27.57 8 5 2 3.55 -4.3 -1 1 1 true +small molecule DB07161 5-phenyl-1H-indazol-3-amine 2.92 -3.2 1.34e-01 g/l 209.2465 54.7 66.22 22.88 1 2 2 15.28 2.93 0 3 1 true +small molecule DB07162 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide 2.75 -4.7 6.96e-03 g/l 344.431 100.87 97.08 36.6 3 4 3 10.16 2.93 0 3 1 true +small molecule DB07163 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE 2.38 -3.5 9.20e-02 g/l 310.3256 82.94 90.12 32.38 4 3 4 10.44 9.54 1 4 1 true +small molecule DB07164 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine 1.87 -3.8 4.02e-02 g/l 252.2746 68 83.69 26.07 3 5 1 15.1 3.06 0 4 1 true +small molecule DB07165 N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE 3.09 -4.9 5.89e-03 g/l 492.421 89.85 125.74 49.75 7 6 3 12.18 6.17 0 4 1 true +small molecule DB07167 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE 3.01 -3 3.74e-01 g/l 339.3883 89.5 97.52 36.94 4 4 2 10.01 3.99 0 3 1 true +small molecule DB07168 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile 4.03 -3.8 5.65e-02 g/l 360.4157 114.34 107.09 40.15 7 7 4 12.29 4.47 0 4 1 true +small molecule DB07169 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE 4.17 -5.6 1.18e-03 g/l 453.407 66.48 105.13 41.5 4 3 1 3.87 -1 3 1 +small molecule DB07170 5'-FLUORO-2',5'-DIDEOXYADENOSINE -0.28 -1.6 6.99e+00 g/l 253.233 99.08 59.99 23.62 2 6 2 13.97 5 0 3 1 true +small molecule DB07171 5-(2-hydroxyethyl)nonane-1,9-diol 1.85 -2 1.99e+00 g/l 204.3065 60.69 58.15 25.22 10 3 3 16.84 -1.5 0 0 1 true +small molecule DB07172 (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid 5.54 -5 2.86e-03 g/l 318.4504 57.53 102.59 37.2 13 3 2 4.58 -1.5 -1 0 1 true +small molecule DB07173 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE 0.42 -2.2 2.55e+00 g/l 376.1504 106.42 77.19 30.27 1 6 3 12.48 6.56 0 3 1 true +small molecule DB07174 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE 2.22 -3 3.71e-01 g/l 385.4601 116.59 109.74 42.41 6 7 2 17.25 7.77 1 3 1 true +small molecule DB07175 N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide 3.32 -4.7 7.62e-03 g/l 354.426 83.98 98.01 37.75 4 5 2 10.21 4.02 0 3 1 true +small molecule DB07176 5-aminonaphthalene-1-sulfonic acid -0.92 -2.3 1.14e+00 g/l 223.248 80.39 57.83 21.34 1 4 2 -1.9 3.62 -1 2 1 true +small molecule DB07177 (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID 3.27 -3.8 5.83e-02 g/l 350.4492 91.67 98.54 39.69 12 5 2 4.3 -2.9 -1 1 1 true +small molecule DB07178 5-PENTYL-2-PHENOXYPHENOL 5.59 -4.4 1.09e-02 g/l 256.3395 29.46 77.72 29.82 6 1 1 8.53 -6.3 0 2 1 +small molecule DB07179 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide 3.07 -5.1 3.18e-03 g/l 410.267 67.68 116.79 39.5 4 4 1 1.91 0 4 1 true +small molecule DB07180 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE 2.67 -4.2 2.20e-02 g/l 329.781 73.99 93.34 34.96 2 2 3 11.26 -0.6 0 3 1 true +small molecule DB07181 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide 3.42 -5.5 1.17e-03 g/l 352.3772 69.11 98.22 35.67 5 2 2 14.64 9.51 1 3 1 true +small molecule DB07182 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID 1.25 -4.4 1.66e-02 g/l 389.3853 136.5 116.49 38.83 9 7 5 1.9 10.28 -1 2 1 true +small molecule DB07183 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide 4.02 -5 3.64e-03 g/l 396.4412 76.14 118.64 41.91 7 4 2 11.49 5.41 0 4 1 true +small molecule DB07184 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione 3.72 -3.4 1.37e-01 g/l 326.454 58.64 98.14 35.71 6 3 1 9.88 -4 0 2 1 true +small molecule DB07185 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID 2.5 -4.3 1.37e-02 g/l 305.713 75.63 78.94 29.98 5 4 2 3.56 -4.9 -1 2 1 true +small molecule DB07186 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE 3.64 -3.6 1.01e-01 g/l 448.541 86.26 128.04 49.88 5 5 2 10.41 7.74 1 5 1 true +small molecule DB07187 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE 2.6 -3.8 5.16e-02 g/l 324.74 88.74 76.66 30.05 2 4 1 8.5 -4.7 0 3 1 true +small molecule DB07188 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE 4.01 -4.3 1.78e-02 g/l 355.259 49.41 92.14 36.84 3 2 1 13.36 -0.59 0 3 1 true +small molecule DB07189 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid 4.59 -6 5.13e-04 g/l 464.5119 88.52 129.82 50.58 6 5 2 4.09 3.46 -1 6 1 true +small molecule DB07190 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide 3.26 -4.6 9.61e-03 g/l 391.935 75.43 107.29 41.64 6 3 2 14.72 8.12 1 3 1 true +small molecule DB07191 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE 3.67 -4.4 1.69e-02 g/l 435.277 120.64 111.87 41.09 4 6 2 12.49 4.13 0 3 1 +small molecule DB07192 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE 3.63 -3.8 5.39e-02 g/l 365.265 49.41 90.15 35.03 3 2 1 13.69 -0.59 0 3 1 true +small molecule DB07193 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine 1.8 -4 3.89e-02 g/l 395.399 77.98 94.04 37.98 2 4 1 19.67 8.86 1 4 1 true +small molecule DB07194 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide 3.11 -5 3.70e-03 g/l 397.494 100.03 120.24 43.45 6 6 3 13.12 0.86 0 3 1 true +small molecule DB07195 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL 2.52 -3.8 5.03e-02 g/l 288.3814 49.69 83.83 32.23 2 3 2 9.47 -2.8 0 3 1 true +small molecule DB07196 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine 3 -3.8 3.22e-02 g/l 203.303 12.03 61.33 22.78 3 1 1 9.92 1 2 1 true +small molecule DB07197 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID 2.85 -4.5 1.24e-02 g/l 373.176 104.06 77.28 31.15 5 6 3 2.98 -5 -2 2 1 true +small molecule DB07198 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE 3.01 -3 2.63e-01 g/l 251.2369 77.39 69.6 26.1 1 3 2 7.9 -3.6 0 3 1 true +small molecule DB07199 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID 2.82 -5.1 3.45e-03 g/l 458.57 107.8 120.33 48.68 7 6 2 3.61 2.07 -2 3 1 true +small molecule DB07200 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID 3.51 -5.2 3.17e-03 g/l 469.474 94.91 109.92 42.77 7 5 2 4.1 -0.6 -2 3 1 +small molecule DB07201 (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid 3 -4.3 1.45e-02 g/l 281.3059 58.89 79.37 30.33 4 4 1 4.25 3.39 -1 3 1 true +small molecule DB07202 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE 4.58 -4.1 2.91e-02 g/l 336.772 55.13 104 34.34 2 2 1 12.77 0.55 0 4 1 true +small molecule DB07203 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE 5.1 -4.6 9.60e-03 g/l 357.837 75.72 98.96 38.03 5 5 2 9.88 2 0 4 1 true +small molecule DB07204 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE 3.08 -5.1 2.97e-03 g/l 395.4564 89.71 114.97 43.41 6 5 2 17.11 9.24 1 5 1 true +small molecule DB07205 N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE -0.09 -2.4 1.74e+00 g/l 417.3541 172.08 97.98 40.35 8 10 5 1.23 4.85 -2 3 1 true +small molecule DB07206 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE 3.21 -4.1 1.82e-02 g/l 237.2997 54.7 73.92 27.09 3 2 2 16.58 7.38 1 3 1 true +small molecule DB07207 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE 2.2 -4 3.24e-02 g/l 318.3327 127.46 112.05 34.56 3 5 5 6.85 11 0 4 1 true +small molecule DB07208 (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid 4.06 -4.1 2.73e-02 g/l 310.4284 74.6 90.68 36.44 14 4 2 4.49 -1.6 -1 0 1 true +small molecule DB07209 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid 4.02 -4 3.08e-02 g/l 310.4284 74.6 90.52 35.77 14 4 2 4.39 -2.9 -1 0 1 true +small molecule DB07210 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.79 -4.7 7.81e-03 g/l 380.241 55.11 108.06 36.6 4 4 1 5.02 0 4 1 true +small molecule DB07211 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE 0.87 -3.8 8.04e-02 g/l 461.983 96.02 109.64 46.39 5 5 1 9.05 -3.1 0 3 1 true +small molecule DB07212 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE 2.41 -4.2 2.27e-02 g/l 319.3572 99.2 106.74 34.4 3 4 4 9.23 11.12 1 3 1 true +small molecule DB07213 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL 3.81 -4.4 1.80e-02 g/l 427.5016 109.51 126.16 48.29 5 5 4 9.7 9.07 1 6 1 true +small molecule DB07215 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID 4.75 -5.9 5.82e-04 g/l 478.484 88.52 127.06 47.08 8 5 2 3.78 0.93 -1 3 1 true +small molecule DB07216 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE 2.62 -4 4.72e-02 g/l 473.031 65.54 129.91 50.16 2 5 1 9.23 1 5 1 true +small molecule DB07217 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide 3.85 -5 3.09e-03 g/l 300.351 52.89 81.22 30.86 2 2 1 7.76 -5 0 3 1 true +small molecule DB07218 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE 1.83 -2.2 1.48e+00 g/l 263.68 58.36 88.7 25.9 0 4 1 13.37 0.21 0 3 1 true +small molecule DB07219 BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE 2.38 -3.7 1.00e-01 g/l 473.5619 117.34 123.96 51.15 12 5 2 12.15 -3.3 0 3 1 true +small molecule DB07220 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE 3.36 -3.7 9.87e-02 g/l 453.557 98.4 127.14 47.95 5 5 2 11.5 5.43 0 5 1 true +small molecule DB07221 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM 3.02 -3.6 1.14e-01 g/l 419.3906 115.06 104.31 43.69 15 6 4 1.15 -1 0 1 true +small molecule DB07222 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE 3.54 -3.9 4.41e-02 g/l 334.84 49.41 92.38 36.48 3 2 1 13.75 -0.59 0 3 1 true +small molecule DB07223 METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE 0.76 -2.1 2.90e+00 g/l 397.4659 117.34 99.34 41.9 10 5 2 12.2 -3.3 0 2 1 true +small molecule DB07224 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE 1.04 -1.8 5.49e+00 g/l 344.3603 134.33 80.41 34.47 10 6 3 3.8 -3.6 -1 1 1 true +small molecule DB07225 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE 1.65 -2.3 1.83e+00 g/l 386.44 134.33 94.01 40.17 12 6 3 3.97 -3.1 -1 1 1 true +small molecule DB07226 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE 3.52 -4.8 6.65e-03 g/l 389.791 91.06 107.04 39.27 2 3 3 8.11 -4.5 0 5 1 true +small molecule DB07227 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE 2.96 -3.4 1.70e-01 g/l 405.88 65.16 112.98 42.35 5 4 0 17.53 6.42 0 4 1 true +small molecule DB07228 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA 2.16 -4.4 1.66e-02 g/l 379.841 88.61 102.54 39.01 7 6 2 10.31 8.77 1 2 1 true +small molecule DB07229 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE 1.44 -6.2 2.78e-04 g/l 357.4052 99.69 128.76 40.34 4 3 3 9.35 11.22 1 4 1 true +small molecule DB07230 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE 4.1 -4.1 2.66e-02 g/l 317.134 57.53 76.77 28.43 1 3 2 8.45 -6 0 3 1 true +small molecule DB07231 N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE 1.31 -3 4.84e-01 g/l 431.4822 128.34 109.92 44.52 9 6 3 3.81 -3.3 -1 3 1 true +small molecule DB07232 (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium 1.1 -3 2.75e-01 g/l 244.2923 83.8 68.62 26.31 2 3 3 9.21 8.97 1 3 1 true +small molecule DB07233 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan 2.77 -5.3 2.29e-03 g/l 426.485 108.49 113.98 44.81 8 5 3 3.27 -4.9 -1 3 1 true +small molecule DB07234 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione 2.58 -3.6 6.69e-02 g/l 293.3199 71.09 86.09 30.99 5 5 2 10.93 5.88 0 3 1 true +small molecule DB07235 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE 4.14 -5.5 1.29e-03 g/l 436.358 92.93 114.87 44.87 7 5 3 14.17 9.02 1 3 1 true +small molecule DB07236 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL 4.08 -3.6 6.89e-02 g/l 277.2741 66.49 79 28.98 1 3 2 8.9 -0.67 0 4 1 true +small molecule DB07237 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone 4.78 -5.8 6.40e-04 g/l 363.473 38.33 105.27 41.29 6 3 1 10.38 1 4 1 true +small molecule DB07238 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide 2.34 -3.9 6.31e-02 g/l 446.492 99.85 114.37 45.61 6 4 2 15.34 -1.7 0 4 1 true +small molecule DB07239 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile 2.42 -3.6 7.16e-02 g/l 296.754 67.63 84 30.42 1 3 1 9.73 1 3 1 true +small molecule DB07240 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid 2.67 -4.1 1.97e-02 g/l 267.2793 58.89 74.8 28.73 4 4 1 4.23 3.34 -1 3 1 true +small molecule DB07241 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole 3.83 -4.6 9.59e-03 g/l 355.3462 104.9 100.46 37.79 1 3 5 3.59 -8.8 -1 6 1 true +small molecule DB07242 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile 3.06 -3.5 1.07e-01 g/l 377.268 61.06 99.22 38.62 0 3 1 11.74 8.35 1 4 1 true +small molecule DB07243 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE 2.07 -2.5 9.83e-01 g/l 285.341 58.22 79.3 30.32 3 3 1 11.64 9.33 1 4 1 true +small molecule DB07244 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE 3.88 -4.7 7.40e-03 g/l 355.3845 89.85 101.98 36.59 5 5 3 17.36 7.79 1 3 1 true +small molecule DB07245 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE 4.57 -5.2 2.05e-03 g/l 304.3856 48.14 94.43 35.14 5 3 1 7.38 1 3 1 true +small molecule DB07246 (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE 2.4 -4.2 2.58e-02 g/l 404.361 118.72 88.59 34.11 7 5 3 8.6 1.86 0 2 1 true +small molecule DB07247 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA 2.69 -4.8 5.60e-03 g/l 358.3932 104.03 103.71 38.95 4 3 4 9.42 8.22 1 4 1 true +small molecule DB07248 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE 3.19 -3.9 4.88e-02 g/l 377.3966 83.32 114.73 39.2 6 7 1 13.24 6.22 0 4 1 true +small molecule DB07249 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine 4.75 -4.4 1.99e-02 g/l 470.949 77.97 126.12 50.52 8 8 1 12.85 9.03 1 5 1 true +small molecule DB07250 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE 4.45 -3.9 5.29e-02 g/l 430.842 95.99 109.92 42.34 7 9 2 12.63 5.03 0 4 1 true +small molecule DB07251 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE 4.23 -4.2 2.60e-02 g/l 417.846 99.65 110.04 42.3 8 9 2 12.28 3.3 0 3 1 true +small molecule DB07252 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide 3.23 -4.2 2.67e-02 g/l 419.842 128.46 102.68 38.98 5 8 3 10.23 5.03 0 4 1 true +small molecule DB07253 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine 3.62 -4.3 2.22e-02 g/l 418.854 102.44 104.53 39.59 5 8 2 12.3 5.03 0 4 1 true +small molecule DB07254 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE 3.75 -4 4.02e-02 g/l 433.869 114.47 107.21 40.89 5 8 3 9.9 5.03 0 4 1 true +small molecule DB07255 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE 4.19 -4 3.77e-02 g/l 425.868 80.77 114.03 42.05 5 8 2 12.71 5.03 0 5 1 true +small molecule DB07256 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE 3.26 -4.1 2.97e-02 g/l 383.788 111.39 99.6 36.94 5 7 3 12.5 5.03 0 4 1 true +small molecule DB07257 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione 3.06 -4.3 1.68e-02 g/l 354.787 71.33 96.81 36.31 3 3 2 8.06 -2.5 0 4 1 true +small molecule DB07258 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol 2.19 -2.6 6.82e-01 g/l 298.3795 45.59 87.02 33.13 6 4 1 13.6 8.97 1 3 1 true +small molecule DB07259 1-(4-thiophen-2-ylphenyl)methanamine 2.53 -3.3 8.82e-02 g/l 189.277 26.02 56.56 21.27 2 1 1 9.44 1 2 1 true +small molecule DB07260 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline 3.74 -4.3 1.26e-02 g/l 282.3801 33.29 87.26 33.32 6 3 2 10.56 1 3 1 true +small molecule DB07261 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE 1.43 -4.2 2.93e-02 g/l 453.537 118.28 117.35 46.94 4 6 2 8.65 7.08 1 5 1 true +small molecule DB07262 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE 0.94 -4.1 2.26e-02 g/l 276.281 85.75 86.33 24.64 4 4 4 10.03 2 1 1 true +small molecule DB07263 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid 3.37 -6 5.07e-04 g/l 495.25 74.6 114.8 42.36 7 4 2 0.49 -7.6 -1 3 1 +small molecule DB07264 (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE 4.66 -5.3 2.08e-03 g/l 459.3 93.8 118.66 43.8 6 3 4 11.54 1.63 0 4 1 true +small molecule DB07265 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID 3.09 -4.4 1.72e-02 g/l 400.3835 108.63 109.53 41.51 4 5 3 4.07 -5.6 -1 5 1 true +small molecule DB07266 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one 3.91 -4.1 2.75e-02 g/l 348.4415 64.78 103.66 40.91 1 2 2 14.98 2.87 0 5 1 true +small molecule DB07267 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine 3.62 -4.4 1.29e-02 g/l 313.3559 63.59 102.92 34.25 3 5 1 15.03 7.68 1 4 1 true +small molecule DB07268 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE 2.69 -3.6 7.26e-02 g/l 321.3333 113.16 91.01 33.51 5 6 4 9.63 5.12 0 3 1 true +small molecule DB07269 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID 0.01 -4.3 2.27e-02 g/l 448.4492 138.95 116.95 46.14 11 6 4 1.53 9.49 -1 2 1 true +small molecule DB07270 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE 4.66 -4.6 1.24e-02 g/l 464.322 107.45 114.94 43.65 4 5 2 6.58 3.64 -1 4 1 true +small molecule DB07271 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE 1.81 -3.9 4.85e-02 g/l 411.3421 75.43 87.35 34.03 6 3 2 10.54 8.77 1 2 1 true +small molecule DB07272 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE 2.5 -4.3 2.00e-02 g/l 435.272 119.49 106.3 39.76 7 7 2 11.85 2.41 0 2 1 true +small molecule DB07273 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE 0.56 -2.3 1.51e+00 g/l 318.777 100.7 75.93 30.24 2 5 2 3.22 1.13 -1 2 1 true +small molecule DB07274 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide 4.66 -5.4 1.80e-03 g/l 414.4532 69.68 116.78 44.48 6 4 1 15.5 5.89 0 5 1 true +small molecule DB07275 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one 2.64 -4 3.92e-02 g/l 411.474 99.07 112.18 43.27 4 6 2 6.46 0.84 -1 4 1 true +small molecule DB07276 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE 2.51 -4.1 2.65e-02 g/l 341.3612 93.47 92.29 35.5 7 6 1 13.95 -3.1 0 2 1 true +small molecule DB07277 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE 0.47 -3.2 2.91e-01 g/l 449.973 96.02 105.03 44.92 6 5 1 9.22 -3.1 0 3 1 true +small molecule DB07278 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE 0.7 -3.6 1.22e-01 g/l 447.957 96.02 105.35 44.56 5 5 1 9.18 -3.1 0 3 1 true +small molecule DB07279 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE 3.84 -3.7 6.64e-02 g/l 355.4739 54.46 106.89 40.8 8 4 1 8.79 1 2 1 true +small molecule DB07280 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE 3 -4.4 1.76e-02 g/l 400.4763 80.4 116.43 44.37 5 7 1 4.56 0 4 1 true +small molecule DB07281 N~3~-BENZYLPYRIDINE-2,3-DIAMINE 1.62 -2.5 6.56e-01 g/l 199.2517 50.94 63.72 22.1 3 3 2 7.12 1 2 1 true +small molecule DB07282 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid 1.52 -2.9 2.56e-01 g/l 223.2252 68.12 58.19 22.81 6 5 1 3.73 2.8 -1 1 1 true +small molecule DB07283 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid 4.22 -4.8 5.29e-03 g/l 305.3704 42.23 91.42 33.98 3 2 1 3.09 -1 4 1 true +small molecule DB07284 N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE 2.88 -4 2.80e-02 g/l 276.3357 63.83 86.7 30.7 4 4 2 7.12 1 3 1 true +small molecule DB07285 (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID 1.6 -2.3 1.47e+00 g/l 294.272 80.67 61.17 24.99 6 5 1 3.46 -4.8 -1 1 1 true +small molecule DB07286 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE 1 -2.5 1.09e+00 g/l 305.716 84.64 74.79 29.36 1 4 1 12.27 -3.1 0 3 1 true +small molecule DB07287 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL 5.69 -4.8 5.24e-03 g/l 346.207 42.35 91.05 34.13 4 2 1 8.41 4.86 0 3 1 +small molecule DB07288 N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide 3.5 -4.8 4.91e-03 g/l 337.803 54.02 99.05 35.14 5 3 2 11.88 5.02 0 3 1 true +small molecule DB07289 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID 4.3 -5.7 8.68e-04 g/l 462.314 95.86 110.1 42.94 8 6 3 2.93 3.58 -2 3 1 true +small molecule DB07290 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE 0.12 -2.5 1.16e+00 g/l 346.374 104.73 81.08 32.84 4 5 3 8.68 -4.1 0 2 1 true +small molecule DB07291 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile 1.9 -2.8 3.63e-01 g/l 218.642 67.63 58.9 21.27 1 3 1 2.03 0 2 1 true +small molecule DB07292 4-(2-amino-1,3-thiazol-4-yl)phenol 1.94 -2.1 1.36e+00 g/l 192.238 59.14 52.19 19.65 1 3 2 9.46 4.08 0 2 1 true +small molecule DB07293 benzyl (2-oxopropyl)carbamate 0.89 -2.7 3.98e-01 g/l 207.2258 55.4 55.23 21.7 5 2 1 13.78 -7.6 0 1 1 true +small molecule DB07294 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID 4.55 -5.5 1.16e-03 g/l 399.4552 86.63 109.98 41.93 4 4 3 3.87 -3.9 -1 3 1 true +small molecule DB07295 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID 3.12 -3.9 4.39e-02 g/l 351.3096 115.14 91.3 33.01 4 6 3 2.36 -5.5 -2 3 1 true +small molecule DB07296 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE 5.23 -6 3.48e-04 g/l 348.779 46.53 99.38 36.97 2 2 1 6.76 -6.4 -1 4 1 true +small molecule DB07297 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE 3.28 -3.8 6.36e-02 g/l 399.4882 66.22 120.95 44.63 6 5 2 17.79 9.25 1 5 1 true +small molecule DB07298 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID 0.76 -3.1 1.82e-01 g/l 253.231 96.72 56.78 22.76 4 6 2 3.36 0.89 -2 2 1 true +small molecule DB07299 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE 0.27 -4.2 2.48e-02 g/l 440.603 152.23 116.74 48.11 14 7 5 12.08 6.52 0 1 1 true +small molecule DB07300 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine 2.14 -3.8 5.62e-02 g/l 365.3859 97.31 111.52 39.09 6 7 1 6.77 0 4 1 true +small molecule DB07301 9H-CARBAZOLE 3.69 -3.4 6.69e-02 g/l 167.2066 15.79 53.47 18.82 0 0 1 14.97 0 3 1 true +small molecule DB07302 (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid 5.88 -5 3.22e-03 g/l 296.4449 57.53 90.03 36.81 14 3 2 4.68 -1.6 -1 0 0 +small molecule DB07303 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE 2.67 -4.1 2.46e-02 g/l 306.3617 73.06 93.16 33.79 5 5 2 7.12 1 3 1 true +small molecule DB07304 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID 3.42 -3.8 4.36e-02 g/l 272.1768 59.67 53.79 22.19 4 3 1 3.13 -4.7 -1 2 1 true +small molecule DB07305 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID 2.89 -3.8 3.96e-02 g/l 267.622 96.26 62.85 23.74 3 4 1 3.13 -4.8 -1 2 1 true +small molecule DB07306 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE 2.89 -3.3 1.37e-01 g/l 283.754 54.46 75.31 29.74 4 3 1 5.45 0 2 1 true +small molecule DB07307 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide 4.77 -5.8 6.86e-04 g/l 393.4803 54.88 121.38 44.63 4 3 1 15.4 2.54 0 5 1 +small molecule DB07308 5-(2-CHLOROBENZYL)-2-FUROIC ACID 3.64 -3.7 4.33e-02 g/l 236.651 50.44 60.28 22.72 3 2 1 3.15 -4.4 -1 2 1 true +small molecule DB07309 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID 3.48 -4.7 7.50e-03 g/l 390.637 83.47 82.57 32.31 3 4 2 3.87 -1 2 1 true +small molecule DB07310 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one 3.31 -4.4 1.31e-02 g/l 320.306 41.46 71.45 26.8 3 3 1 -1.8 0 2 1 true +small molecule DB07311 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE 2.85 -3.8 5.73e-02 g/l 348.784 85.37 92.24 34.79 0 5 2 10.29 -0.42 0 3 1 true +small molecule DB07312 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE 4.18 -4.3 1.88e-02 g/l 377.63 72.2 83.44 33.15 2 3 1 6.58 -2.4 -1 3 1 true +small molecule DB07313 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID 2.37 -3.6 7.21e-02 g/l 291.322 83.47 75.19 29.25 3 4 2 4.03 -1 2 1 true +small molecule DB07314 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA 1.78 -3.7 6.12e-02 g/l 333.73 109.16 85.13 31.85 4 6 2 10.44 -3.8 0 2 1 true +small molecule DB07315 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide 2.6 -4 3.47e-02 g/l 330.766 85.35 90.14 34.98 4 3 4 11.71 -3 0 3 1 true +small molecule DB07316 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide 2.01 -4 4.42e-02 g/l 453.4978 86.87 114.05 45.35 8 4 2 10.7 9.12 1 4 1 true +small molecule DB07317 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one 1.54 -2.1 1.35e+00 g/l 189.2105 38.33 54.65 19.94 2 2 1 15.65 -0.84 0 2 1 true +small molecule DB07318 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE 1.94 -3.3 1.64e-01 g/l 320.2941 92.65 80.64 29.99 4 4 3 10.15 6.1 0 3 1 true +small molecule DB07319 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE 2.63 -3.8 5.64e-02 g/l 316.156 90.71 91.3 28.53 1 5 2 15.59 5.43 0 3 1 true +small molecule DB07320 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID 4.28 -5.2 2.81e-03 g/l 401.5008 78.01 119.27 47.56 5 4 3 3.89 10.43 0 5 1 true +small molecule DB07321 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE 4.46 -4.3 2.37e-02 g/l 480.321 103.55 114.86 44.89 5 6 1 6.58 2.29 -1 4 1 true +small molecule DB07322 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 3.03 -4.1 2.82e-02 g/l 331.386 83.47 87.63 34.35 3 4 2 4.07 -1 3 1 true +small molecule DB07323 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 3.54 -5 4.56e-03 g/l 432.508 86.71 116.71 45.11 6 5 2 4.07 8.67 0 3 1 true +small molecule DB07324 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE 1.53 -4.1 2.41e-02 g/l 321.3333 93.37 95.19 33.5 5 5 2 16.61 4.09 0 3 1 true +small molecule DB07325 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE 0.55 -3.4 1.50e-01 g/l 389.429 136.3 101.7 39.63 5 7 3 9.69 4.02 0 3 1 true +small molecule DB07326 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide 4.05 -4 4.40e-02 g/l 433.771 92.94 105.6 38.2 5 5 2 8.75 0.83 0 4 1 true +small molecule DB07327 (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE 4.21 -5.6 1.04e-03 g/l 440.129 72.19 99.21 37 5 3 2 12.16 -0.67 0 2 1 true +small molecule DB07328 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE 0.24 -3.1 3.17e-01 g/l 403.4754 125.79 109.06 43.47 7 5 4 12.79 9.45 2 3 1 true +small molecule DB07329 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID 0.66 -3 3.43e-01 g/l 346.2729 143.89 82.64 32.55 10 8 3 -0.81 8.57 -2 1 1 true +small molecule DB07330 trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium 2.02 -2.9 3.39e-01 g/l 286.3721 75.01 83.49 32.7 4 3 2 9.95 9.56 1 3 1 true +small molecule DB07331 2-(4-NITROPHENYL)ACETIC ACID 1.72 -2.4 7.91e-01 g/l 181.1455 83.12 44.69 16.27 3 4 1 3.07 -9.7 -1 1 1 true +small molecule DB07332 ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE 3.99 -5.5 1.19e-03 g/l 351.227 72.19 93.57 34.8 5 3 2 12.13 -0.69 0 2 1 true +small molecule DB07333 N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE 4.11 -4.3 2.62e-02 g/l 476.547 106.35 128.18 49.71 8 6 2 9.2 4.72 0 5 1 true +small molecule DB07334 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE 3.89 -4.2 2.69e-02 g/l 435.496 94.32 117.48 45.21 7 6 1 9.29 4.38 0 4 1 true +small molecule DB07335 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL 2.22 -2.7 5.37e-01 g/l 269.3018 89.85 88.83 28.51 2 5 2 9.54 6.58 0 3 1 true +small molecule DB07336 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL 4.6 -4.6 9.65e-03 g/l 356.3773 86.82 113.29 39.24 3 4 3 9.66 3.94 0 5 1 true +small molecule DB07337 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE 4.13 -4.4 1.37e-02 g/l 375.814 116.3 106.56 37.74 4 6 3 12.39 5.08 0 4 1 true +small molecule DB07338 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID 3.87 -5.6 8.52e-04 g/l 361.657 92.35 77.66 28.44 5 4 1 2.03 -9.1 -1 2 1 true +small molecule DB07339 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione 0.08 -0.42 6.80e+01 g/l 179.1727 57.61 48.56 17.39 0 4 1 14.09 3.88 0 2 1 true +small molecule DB07340 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine 4.39 -4 3.55e-02 g/l 393.4854 90.99 115.04 44.46 5 7 3 9.71 4.55 0 5 1 true +small molecule DB07341 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside 0.26 -2 4.43e+00 g/l 421.5256 143.86 103.97 46.71 11 9 5 12.96 8.7 1 2 1 true +small molecule DB07342 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone 2.79 -3 2.62e-01 g/l 244.3321 34.89 69.29 26.9 3 2 0 17.92 6.73 0 4 1 true +small molecule DB07343 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE 3.96 -4.3 1.98e-02 g/l 373.196 109.74 97.12 35.36 4 6 2 11.9 3.22 0 3 1 +small molecule DB07344 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL -0.01 -2 2.40e+00 g/l 266.3312 66.38 68.23 31.49 15 6 1 15.12 -2.7 0 0 1 true +small molecule DB07345 4-(2-aminoethyl)-2-cyclohexylphenol 3.34 -3.7 4.51e-02 g/l 219.3226 46.25 67.46 26.34 3 2 2 10.77 9.76 1 2 1 true +small molecule DB07346 4-(2-aminoethyl)-2-ethylphenol 0.99 -1.9 2.12e+00 g/l 165.2322 46.25 50.91 19.28 3 2 2 10.64 9.74 1 1 1 true +small molecule DB07347 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE 1.42 -2.7 3.85e-01 g/l 203.234 60.16 48.85 19.28 3 3 1 9.28 1 1 1 true +small molecule DB07348 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE 1.73 -2.5 8.12e-01 g/l 280.3594 66.76 78.75 30.85 0 3 2 14.42 -2.7 0 2 1 true +small molecule DB07349 (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE 1.87 -2.5 1.59e+00 g/l 455.4569 151.65 106.77 46.57 21 6 2 1.89 -3 -1 0 1 true +small molecule DB07350 (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide 1.89 -3.7 5.39e-02 g/l 284.3098 71.33 81.3 30.18 5 3 2 9.52 -5.2 0 2 1 true +small molecule DB07351 O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE 1.21 -4.3 2.13e-02 g/l 464.4056 151.26 113.15 44.96 12 6 4 0.9 -5.1 -2 2 1 true +small molecule DB07352 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 3.07 -3.4 1.18e-01 g/l 270.2369 86.99 72.91 26.78 1 5 3 6.63 -5.2 -1 3 1 true +small molecule DB07353 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL -0.82 -2 2.17e+00 g/l 210.2728 92.5 59.54 23.58 5 4 4 10.42 9.78 2 1 1 true +small molecule DB07354 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM 0.56 -5.5 1.26e-03 g/l 322.3346 51.06 89 35.29 2 4 1 11.52 5.44 0 5 1 true +small molecule DB07355 3-(heptyloxy)benzoic acid 4.44 -4.1 1.74e-02 g/l 236.3068 46.53 67.45 27.6 8 3 1 3.84 -4.9 -1 1 1 true +small molecule DB07356 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE 0.46 -3.2 1.66e-01 g/l 249.3519 72.35 70.92 28.34 3 3 2 9.26 2 2 1 true +small molecule DB07357 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL -0.48 -0.86 3.61e+01 g/l 263.3306 105.17 65.41 29.37 7 6 4 12.67 8.81 1 1 1 true +small molecule DB07358 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide 2.1 -3.3 1.72e-01 g/l 346.431 98.72 95.79 35.06 4 5 2 9.57 1.98 0 3 1 true +small molecule DB07359 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide 3.76 -4.3 2.19e-02 g/l 458.555 85.59 121.77 45.44 6 5 1 8.2 1.73 0 4 1 true +small molecule DB07360 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea 4 -5.1 3.49e-03 g/l 464.487 91.83 116.11 43.76 7 5 3 10.17 3.86 0 4 1 true +small molecule DB07361 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea 3.75 -4.7 9.71e-03 g/l 430.934 91.83 114.94 42.35 6 5 3 10.16 3.86 0 4 1 true +small molecule DB07362 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea 3.03 -4.6 1.10e-02 g/l 462.451 109.65 128 43.58 7 6 3 10.17 2.74 0 4 1 true +small molecule DB07363 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) 0.53 -3.6 7.75e-02 g/l 346.446 106.33 80.35 33.51 4 4 2 8.17 0 2 1 true +small molecule DB07364 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE 3.35 -3.9 3.61e-02 g/l 267.3257 61.8 78.25 30.03 4 3 2 10.03 2.82 0 3 1 true +small molecule DB07365 NAPHTHALEN-2-YL-3-ALANINE -0.44 -3 2.21e-01 g/l 215.2478 63.32 61.57 22.6 3 3 2 2.61 9.42 0 2 1 true +small molecule DB07366 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER 0.08 -2.9 4.70e-01 g/l 334.4133 96.69 101.96 37.28 9 4 3 12.4 10.2 1 2 1 true +small molecule DB07367 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol 1.1 -1.9 3.71e+00 g/l 316.3932 105.75 80.43 35.56 7 7 4 12.16 2.52 0 2 1 true +small molecule DB07368 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE -0.28 -2.4 7.67e-01 g/l 198.242 84.01 61.73 19.45 2 4 2 19.69 10.39 1 1 1 true +small molecule DB07369 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide 3.5 -5.6 1.14e-03 g/l 455.957 82.6 126.45 46.42 4 4 1 18.21 -0.061 0 4 1 true +small molecule DB07370 (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol 1.32 -2.5 1.18e+00 g/l 332.459 96.52 86.66 37.17 7 6 4 12.18 4.18 0 2 1 true +small molecule DB07371 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID 4.54 -6.1 2.16e-04 g/l 264.3184 37.3 79.91 29.65 3 2 1 5.03 -1 3 1 true +small molecule DB07372 ANTHRACENE 4.56 -5.6 4.84e-04 g/l 178.2292 0 58.96 20.61 0 0 0 0 3 1 true +small molecule DB07373 ANDROSTA-1,4-DIENE-3,17-DIONE 2.78 -4.2 1.69e-02 g/l 284.3927 34.14 84.7 32.47 0 2 0 18.83 -5 0 4 1 true +small molecule DB07374 ANISOMYCIN 0.97 -2.1 2.07e+00 g/l 265.305 67.79 69.3 28.19 5 4 2 13.77 9.22 1 2 1 true +small molecule DB07375 5-BETA-ANDROSTANE-3,17-DIONE 3.4 -4.6 7.39e-03 g/l 288.4244 34.14 82.78 33.78 0 2 0 19.78 -7.1 0 4 1 true +small molecule DB07376 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID) 0.73 -2.7 5.45e-01 g/l 251.302 57.61 67.56 25.42 2 4 1 -1.9 4.89 -1 2 1 true +small molecule DB07377 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE 1.23 -3.9 4.55e-02 g/l 359.871 104.45 92.98 37.09 8 4 4 9.49 8.37 1 1 1 true +small molecule DB07378 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL 0.51 -1.5 1.00e+01 g/l 291.3838 105.17 74.61 33.61 9 6 4 12.67 8.81 1 1 1 true +small molecule DB07379 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL 3.11 -3.7 8.22e-02 g/l 403.909 113.91 113.8 43.58 7 7 4 13.99 4.47 0 3 1 true +small molecule DB07380 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) 1.94 -4 2.70e-02 g/l 259.2244 46.17 59.12 22.47 5 2 1 11.1 -1.1 0 1 1 true +small molecule DB07381 S-Atrolactic Acid 1.07 -0.93 1.97e+01 g/l 166.1739 57.53 43.42 16.54 2 3 2 3.81 -4.2 -1 1 1 true +small molecule DB07382 N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine 3.43 -4.2 2.13e-02 g/l 332.3625 107.2 93.8 35.67 5 6 4 12.38 6.69 0 5 1 true +small molecule DB07383 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE 1.28 -2.2 1.56e+00 g/l 277.2397 69.56 61.28 23.68 5 3 3 7.86 -0.71 0 1 1 true +small molecule DB07384 1-ACETYL-2-CARBOXYPIPERIDINE 0.16 0.25 3.03e+02 g/l 171.1937 57.61 42.23 17.44 1 3 1 4 -0.82 -1 1 1 true +small molecule DB07385 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE 2.35 -2.6 7.44e-01 g/l 322.3578 62.31 93.69 34.9 3 4 1 13.44 -1.3 0 4 1 true +small molecule DB07387 3-(BUTYLSULPHONYL)-PROPANOIC ACID -0.12 -1.1 1.38e+01 g/l 194.249 71.44 45.02 19.79 6 4 1 3.98 -1 0 1 true +small molecule DB07388 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE 2.27 -3.1 2.22e-01 g/l 263.3354 54.46 75.54 29.2 4 3 1 7.39 1 2 1 true +small molecule DB07389 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE 1.64 -3.9 3.69e-02 g/l 280.3244 91.8 82.44 30.83 4 4 2 14.54 7.07 1 2 1 true +small molecule DB07390 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE 2.21 -4.4 1.48e-02 g/l 337.421 96.01 88.7 33.83 5 4 4 6.76 -1.4 -1 2 1 true +small molecule DB07391 (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE 0.81 -2 2.18e+00 g/l 197.2343 82.01 52.86 21.03 3 4 1 15.23 7.04 1 1 1 true +small molecule DB07392 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE 2.7 -3.9 2.75e-02 g/l 215.683 62.73 62.22 22.59 4 5 2 14.48 3.2 0 1 1 true +small molecule DB07393 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE 5.35 -4.9 4.64e-03 g/l 368.4107 25.78 110.35 40.48 3 2 0 4.14 0 5 1 +small molecule DB07394 AUROVERTIN B 4.02 -4.6 1.10e-02 g/l 460.5168 100.52 125.5 50.42 8 6 1 12.91 -3.7 0 3 1 true +small molecule DB07395 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid 3.83 -5.6 1.18e-03 g/l 438.69 104.73 85.4 34.22 5 5 3 3.9 -5.3 -1 2 1 true +small molecule DB07396 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid 3.31 -4.9 6.35e-03 g/l 455.815 98.74 108.1 40.96 4 5 3 3.25 4.41 -1 3 1 true +small molecule DB07397 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide 1.35 -4.4 2.02e-02 g/l 467.498 151.98 121.61 47.15 5 6 4 7.43 0.67 0 5 1 true +small molecule DB07398 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE 1.79 -3.7 5.47e-02 g/l 264.343 72.19 71.08 28.2 3 2 2 10.4 -1.3 0 3 1 true +small molecule DB07400 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE 0.21 -3.1 2.95e-01 g/l 419.5178 125.79 124.01 46.08 12 5 4 12.27 10.2 1 2 1 true +small molecule DB07401 METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE 3.67 -4.8 6.18e-03 g/l 403.3875 103.56 108.74 39.33 8 5 0 0.94 0 3 1 true +small molecule DB07402 Azapropazone 0.92 -2.7 6.41e-01 g/l 298.3397 56.22 85.69 31.94 2 4 0 0.52 7.58 0 3 1 true +small molecule DB07403 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE 2.48 -5.1 3.92e-03 g/l 478.87 103.78 109.74 42.55 6 5 2 9.44 -0.99 0 2 1 true +small molecule DB07404 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID 1.82 -3.6 1.17e-01 g/l 434.3161 135.29 109.55 41.4 6 7 5 0.69 -5.2 -2 3 1 true +small molecule DB07405 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE 1.94 -3.9 4.78e-02 g/l 382.3667 107.4 98.8 36.95 1 6 2 9.88 5.75 0 4 1 true +small molecule DB07406 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE 1.87 -4.7 9.61e-03 g/l 440.519 119.22 120.62 47.61 6 5 4 9.31 8.43 1 4 1 true +small molecule DB07407 5-(2-METHOXYPHENYL)-2-FUROIC ACID 2.81 -3.2 1.23e-01 g/l 218.2054 59.67 57.18 21.84 3 3 1 3.13 -4.5 -1 2 1 true +small molecule DB07408 5-(2-NITROPHENYL)-2-FUROIC ACID 2.36 -3.5 7.93e-02 g/l 233.177 96.26 58.04 21.24 3 4 1 3.13 -4.9 -1 2 1 true +small molecule DB07409 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID 1.84 -3.6 1.04e-01 g/l 434.3161 135.29 109.55 41.53 6 7 5 0.69 -5.2 -2 3 1 true +small molecule DB07410 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID 1.73 -3.8 7.14e-02 g/l 448.2996 148.43 109.59 41.28 5 7 5 0.69 -3.8 -2 4 1 true +small molecule DB07411 PHENYLALANINE BORONIC ACID 0.4 -1.9 1.84e+00 g/l 164.997 66.48 42.97 18.22 3 3 3 9.08 1 1 1 true +small molecule DB07412 1-biphenyl-2-ylmethanamine 2.61 -3.4 7.65e-02 g/l 183.249 26.02 59.67 21.22 2 1 1 9.67 1 2 1 true +small molecule DB07413 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine 2.44 -4.1 3.85e-02 g/l 466.641 131.34 128.44 54.78 15 8 4 12.47 10.16 1 3 1 true +small molecule DB07414 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one 1.85 -4.1 2.89e-02 g/l 396.459 87.04 107.02 40.9 4 5 1 6.08 0.095 -1 4 1 true +small molecule DB07415 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine 3.52 -4.5 1.23e-02 g/l 386.377 118.98 102.24 37.68 7 6 2 14.64 8.92 1 3 1 true +small molecule DB07416 (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE 3.32 -3.6 7.21e-02 g/l 302.4064 72.83 80.28 35.26 15 3 1 14.58 -3 0 0 1 true +small molecule DB07418 bis(4-nitrophenyl) hydrogen phosphate 2.08 -4.5 1.16e-02 g/l 340.1822 147.4 77.82 27.79 6 6 1 0.85 -1 2 1 true +small molecule DB07419 (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 3.68 -5 4.26e-03 g/l 416.754 82.35 94.35 36.22 6 4 2 11.95 -4 0 2 1 true +small molecule DB07420 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid 0.94 -2.9 5.35e-01 g/l 386.357 121.13 92.11 35.9 8 6 3 -1.1 -8.7 -2 2 1 true +small molecule DB07421 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile 2.99 -4.6 1.07e-02 g/l 411.3319 131.33 97.45 36.92 8 7 3 11.57 -2 0 2 1 true +small molecule DB07422 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide 3.47 -4.8 8.48e-03 g/l 474.2589 104.38 92.01 34.12 7 5 2 11.77 -4 0 2 1 true +small molecule DB07423 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide 2.61 -5.6 1.09e-03 g/l 441.3579 133.48 105.8 40.1 8 6 3 11.77 -4 0 2 1 true +small molecule DB07424 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate 2.89 -2.5 1.42e+00 g/l 484.628 78.9 87.36 41.18 10 3 0 -7.5 0 2 1 +small molecule DB07425 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid 4.23 -5.1 2.61e-03 g/l 328.4022 66.76 94.6 36.6 6 4 2 3.93 -4.9 -1 2 1 +small molecule DB07426 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) 1.84 -3.9 5.26e-02 g/l 450.3155 144.52 111.04 42.21 7 8 5 0.65 -4.9 -2 3 1 true +small molecule DB07427 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine 2.94 -2.4 8.92e-01 g/l 229.2744 31.35 65.96 25.32 4 3 0 3.78 0 2 1 true +small molecule DB07428 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine 2.74 -2.5 6.90e-01 g/l 229.2744 31.35 66.48 25.1 4 3 0 4.99 0 2 1 true +small molecule DB07429 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid 2.69 -4.8 6.64e-03 g/l 455.323 103.78 107.92 41.49 6 5 2 3.55 -4.1 -1 2 1 true +small molecule DB07430 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one 3.86 -5.4 1.53e-03 g/l 374.459 66.91 106.92 41.3 1 4 2 15.79 5 0 5 1 true +small molecule DB07431 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one 1.01 -3.7 5.10e-02 g/l 277.342 76.38 75.47 28.67 2 4 3 15.86 8.8 1 3 1 true +small molecule DB07432 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate 0.12 -2.6 1.04e+00 g/l 381.3804 149.71 93.48 38.56 7 8 5 11.77 -0.64 0 2 1 true +small molecule DB07433 (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE -0.18 -2.6 7.16e-01 g/l 259.3021 96.53 64.64 26.83 6 3 3 12.68 -1.4 0 0 1 true +small molecule DB07434 HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE 1.07 -4.6 1.05e-02 g/l 457.4366 182.45 117.55 44.11 10 7 5 8.78 -4.5 0 2 1 true +small molecule DB07435 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE 2.43 -4.1 2.18e-02 g/l 304.3392 60.69 88.44 33.21 0 3 3 12.87 -3.3 0 5 1 true +small molecule DB07436 N-(1-PHENYL-PROPYL)-FORMAMIDE 2.03 -2.3 7.92e-01 g/l 163.2163 29.1 48.43 18.21 3 1 1 16.14 -0.48 0 1 1 true +small molecule DB07437 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE 0.48 -2.5 8.18e-01 g/l 276.2878 78.87 72.06 28.24 6 4 2 9.95 -2.7 0 2 1 true +small molecule DB07439 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE 1.73 -4.5 1.22e-02 g/l 398.4092 108.33 114.42 40.95 9 6 3 6.64 -2.7 -1 3 1 true +small molecule DB07440 4-TERT-BUTYLBENZENESULFONIC ACID 1 -2.9 2.60e-01 g/l 214.281 54.37 55.35 22.21 2 3 1 -1.8 -1 1 1 true +small molecule DB07441 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID 1.7 -3.8 5.14e-02 g/l 335.3566 93.43 91.94 34.36 4 5 2 2.97 -1.7 -1 3 1 true +small molecule DB07443 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide 3.12 -4.5 9.36e-03 g/l 278.3053 73.12 83.56 30.26 3 3 2 6.41 -3.2 -1 2 1 true +small molecule DB07444 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE 1.96 -4 2.87e-02 g/l 321.3731 77.12 94.52 35.93 3 3 2 8.29 10.31 1 4 1 true +small molecule DB07445 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE 3.42 -3.7 7.70e-02 g/l 415.037 94.81 85.29 32.61 3 5 3 6.44 3.51 -1 2 1 true +small molecule DB07446 N-(biphenyl-4-ylsulfonyl)-D-leucine 2.09 -4.8 5.51e-03 g/l 347.429 83.47 92.5 37.06 6 4 2 3.43 -1 2 1 true +small molecule DB07447 5-beta-DIHYDROTESTOSTERONE 3.37 -4.5 9.98e-03 g/l 290.4403 37.3 83.6 34.47 0 2 1 19.38 -0.88 0 4 1 true +small molecule DB07448 (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid -0.11 -3.7 7.09e-02 g/l 361.3719 100.62 97.68 37.12 9 5 3 -0.057 9.92 -1 2 1 true +small molecule DB07449 N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE 0.07 -2.9 3.40e-01 g/l 276.3342 108.07 87.06 29.81 7 4 4 14.99 12.82 1 1 1 true +small molecule DB07450 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE 2.42 -4.6 1.20e-02 g/l 449.202 83.55 96.73 36.95 2 4 1 8.43 -6.2 0 4 1 true +small molecule DB07451 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA 2.86 -4.2 2.94e-02 g/l 422.248 91.32 99.28 37 5 4 3 8.94 2.13 0 3 1 true +small molecule DB07452 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one -0.07 -2.5 6.13e-01 g/l 216.1994 122.18 59.27 21.19 0 5 4 11.01 5.75 0 3 1 true +small molecule DB07453 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE 4.73 -5.5 8.71e-04 g/l 272.2974 26.3 83.42 29.73 1 2 0 15.56 -5.4 0 4 1 true +small molecule DB07454 (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE 2.82 -5 4.10e-03 g/l 371.107 95.15 72.71 27.04 5 4 2 11.83 -4 0 1 1 true +small molecule DB07455 N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethanesulfonamide 2.46 -5.3 2.10e-03 g/l 424.577 92.34 112.68 45.99 7 4 2 10.95 0 2 1 true +small molecule DB07456 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE 4.5 -5 4.28e-03 g/l 438.5209 70.13 129.42 49.07 5 3 2 9.55 10.23 1 6 1 true +small molecule DB07457 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE 3.44 -4.7 8.42e-03 g/l 384.4305 92.91 112.14 41.77 5 3 3 9.61 10.41 1 5 1 true +small molecule DB07458 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE 4.5 -5 4.28e-03 g/l 438.5209 70.13 129.42 48.54 5 3 2 9.55 10.23 1 6 1 true +small molecule DB07459 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE 3.4 -4.4 1.10e-02 g/l 304.3425 51.22 88.21 32.64 5 2 1 14.77 4.14 0 3 1 true +small molecule DB07460 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE 3.93 -4.3 2.11e-02 g/l 468.936 100.64 128.7 49.53 7 8 3 12.79 4.02 0 4 1 true +small molecule DB07461 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE -0.17 -1.3 1.33e+01 g/l 273.3303 66.64 75.59 27.95 3 4 1 14.21 8.03 1 3 1 true +small molecule DB07462 (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE 2.36 -3.3 1.22e-01 g/l 259.2143 103.35 67.92 24.37 3 5 2 6.2 -7 -1 2 1 true +small molecule DB07463 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol 1.67 -3.6 8.61e-02 g/l 335.468 91.06 96.44 37.74 7 5 3 13.47 8.66 1 3 1 true +small molecule DB07464 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID -0.16 -2.6 6.80e-01 g/l 267.043 127.09 61.66 25.96 5 6 5 2.76 -0.97 -1 1 1 true +small molecule DB07465 (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile 0.88 -2.1 2.26e+00 g/l 315.41 90.35 83.99 33.84 2 4 2 14.74 7.9 1 5 1 true +small molecule DB07466 (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID 1.37 -4.2 2.11e-02 g/l 327.14 106.86 84.4 33.99 7 5 4 4.04 -2.1 -1 2 1 true +small molecule DB07467 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide 2.52 -4 3.42e-02 g/l 365.835 92.5 103.31 35.76 3 4 2 8.85 0.097 0 3 1 true +small molecule DB07468 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one 1.93 -3.1 2.06e-01 g/l 292.3318 52.9 87.25 31.39 1 4 1 11.55 2.38 0 4 1 true +small molecule DB07469 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one 2.01 -3.2 1.94e-01 g/l 292.3318 52.9 87.25 31.65 1 4 1 11.55 2.35 0 4 1 true +small molecule DB07470 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one 1.82 -3 2.57e-01 g/l 278.3053 52.9 82.2 29.32 1 4 1 11.54 2.25 0 4 1 true +small molecule DB07471 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE 4.02 -4.6 1.04e-02 g/l 457.93 88.6 128.32 46.75 7 5 1 14.13 6 0 4 1 true +small molecule DB07472 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE 3.45 -4.7 6.15e-03 g/l 281.372 20.31 83.29 30.35 1 1 0 -1.7 0 4 1 true +small molecule DB07473 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER 2.93 -4.3 1.47e-02 g/l 325.382 46.61 88.85 33.31 3 2 0 -2.2 0 4 1 true +small molecule DB07474 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE 1.79 -4.1 3.02e-02 g/l 397.4326 100.52 124.13 42.73 5 5 3 9 6.43 0 5 1 true +small molecule DB07475 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE 0.89 -3.9 5.32e-02 g/l 384.237 124.44 99.37 40.6 9 6 4 13.04 -0.7 0 2 1 true +small molecule DB07476 N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE 2.17 -4.2 1.91e-02 g/l 308.376 89.26 81.76 29.27 3 3 3 5.35 -4.1 -1 2 1 true +small molecule DB07477 BIPHENYL-4-YL-ACETALDEHYDE 3.49 -3.8 3.72e-02 g/l 212.2439 37.3 62.5 23.13 3 2 1 4.71 -1 2 1 true +small molecule DB07478 1,1'-BIPHENYL-3,4-DIOL 2.51 -2.6 4.26e-01 g/l 186.2066 40.46 55.16 19.89 1 2 2 9.19 -6.3 0 2 1 true +small molecule DB07479 (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL 1.95 -3.6 6.74e-02 g/l 280.3178 60.69 80.68 30.35 0 3 3 12.88 -3.3 0 4 1 true +small molecule DB07480 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN 1.24 -3.2 2.07e-01 g/l 360.193 133.52 81.5 30.57 6 6 4 1.49 -3 2 1 true +small molecule DB07481 tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate 0.42 -3 2.53e-01 g/l 279.2951 121.6 73.55 28.51 4 4 4 11.03 5.45 0 2 1 true +small molecule DB07482 (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE -0.52 -0.85 3.02e+01 g/l 212.054 72.8 50.91 22.55 2 4 3 9.82 1 2 1 true +small molecule DB07483 1,1'-BIPHENYL-2-SULFINIC ACID 2.29 -2.1 1.69e+00 g/l 218.272 37.3 62.34 22.3 2 2 1 0.96 -1 2 1 true +small molecule DB07484 (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid 0.24 -2.4 9.74e-01 g/l 269.2506 123.58 64.94 24.95 7 6 3 3.9 -4.4 -2 1 1 true +small molecule DB07485 4,4'-cyclohexane-1,1-diyldiphenol 4.77 -4.3 1.41e-02 g/l 268.3502 40.46 91.28 30.36 2 2 2 9.76 -5.5 0 3 1 true +small molecule DB07486 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline 4.22 -4.7 8.91e-03 g/l 476.435 55.56 113.08 42.19 6 3 1 3.3 0 3 1 true +small molecule DB07487 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE 1.9 -2.6 6.45e-01 g/l 225.2008 49.36 57.51 22.81 2 3 0 2.19 -4.9 -1 2 1 true +small molecule DB07488 {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE 2.5 -3.9 4.85e-02 g/l 355.411 85.94 110.57 38.31 5 6 2 10.84 3.78 0 3 1 true +small molecule DB07489 {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE 1.87 -5.8 6.74e-04 g/l 348.802 69.26 99.5 34.34 4 3 3 12.12 1.92 0 3 1 +small molecule DB07490 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL 4.35 -5.1 2.80e-03 g/l 322.701 111.87 81.78 29.44 4 5 1 4.39 -7.6 -1 2 1 true +small molecule DB07491 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid 2.5 -4.3 2.06e-02 g/l 417.834 100.62 68.14 26.29 2 5 3 2.55 0.16 -2 1 1 true +small molecule DB07492 BROMAMPHENICOL 1.41 -3.1 3.44e-01 g/l 412.031 115.38 78.83 30.17 6 5 3 7.67 -2.8 0 1 1 true +small molecule DB07493 (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE 3.75 -4.3 1.89e-02 g/l 341.159 58.2 86.62 30.99 0 3 2 7.25 -2.6 0 4 1 true +small molecule DB07494 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE 1.31 -8.1 2.76e-06 g/l 348.5011 9.23 118.43 41 2 1 0 -4.2 1 5 1 true +small molecule DB07495 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE 3.65 -4.1 3.24e-02 g/l 387.817 107.47 103.48 39.22 5 5 4 7.84 -0.32 0 3 1 true +small molecule DB07496 1,3-DIPHENYLUREA 3.1 -3.4 9.12e-02 g/l 212.2472 41.13 66.05 21.91 2 1 2 11.53 -4.5 0 2 1 true +small molecule DB07497 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL 0.36 -2.4 8.97e-01 g/l 228.311 58.2 59.13 23.93 5 2 2 13.59 -1.9 0 2 1 true +small molecule DB07498 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID 1.93 -3.1 1.99e-01 g/l 277.2328 122.04 79.34 26.72 6 6 1 4.06 -2.6 -1 2 1 true +small molecule DB07499 N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide 1.43 -3.3 1.65e-01 g/l 324.425 116.78 102.98 33.99 7 6 4 14.62 11.97 1 2 1 true +small molecule DB07500 (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 4.49 -5 3.22e-03 g/l 338.397 66.76 101.54 37.37 6 4 2 8.03 -4.9 0 2 1 +small molecule DB07501 (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL 3.83 -4.1 3.50e-02 g/l 458.352 82.54 118.02 46.3 9 7 3 13.63 8.7 1 3 1 true +small molecule DB07502 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol 3.23 -2.9 4.53e-01 g/l 322.111 86.72 72.16 27.03 1 4 3 7.44 -0.96 0 3 1 true +small molecule DB07503 (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE 1.75 -3.3 1.33e-01 g/l 285.224 64.63 60.06 23.81 1 4 1 7.4 -5 0 3 1 true +small molecule DB07504 (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL 3.83 -4.1 3.50e-02 g/l 458.352 82.54 118.02 46.26 9 7 3 13.63 8.7 1 3 1 true +small molecule DB07505 N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide 2.81 -5.4 1.61e-03 g/l 416.577 58.64 117.69 46.04 9 4 1 11.06 1 3 1 true +small molecule DB07506 L-BENZYLSUCCINIC ACID 1.43 -2.1 1.47e+00 g/l 208.2106 74.6 52.81 20.5 5 4 2 4.25 -2 1 1 true +small molecule DB07507 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 3.79 -4.7 5.99e-03 g/l 329.3487 57.61 96.15 35.29 2 3 1 8.15 -1.9 0 4 1 true +small molecule DB07508 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE 3.34 -4 3.72e-02 g/l 419.499 113.86 127.53 45.13 5 5 3 7.69 11.51 1 4 1 true +small molecule DB07509 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron 3.88 -5.8 6.89e-04 g/l 404.302 45.24 115.15 45.8 12 2 1 4.53 -1 3 1 true +small molecule DB07510 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid 1.52 -4.2 1.55e-02 g/l 254.1863 74.6 61.05 21.4 4 4 2 3.04 -7.2 -1 1 1 true +small molecule DB07511 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile 1.88 -4 2.69e-02 g/l 262.2628 61.17 74.75 27.35 1 3 0 -1.8 0 3 1 true +small molecule DB07512 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE 4.05 -5 3.46e-03 g/l 314.72 52.6 82.5 31.28 4 3 0 -4.9 0 3 1 true +small molecule DB07513 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE 3.49 -5 3.70e-03 g/l 329.778 47.56 89.92 34.67 5 3 1 8.82 1 3 1 true +small molecule DB07514 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one 3.5 -4.5 1.12e-02 g/l 397.4723 84.14 121.22 44.87 2 5 2 16.46 4.27 0 5 1 true +small molecule DB07515 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL 0.85 -3.8 7.80e-02 g/l 457.948 110.83 124.77 46.85 8 8 5 12.14 9.43 2 3 1 true +small molecule DB07516 (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid 2.1 -3.6 6.92e-02 g/l 252.65 74.6 65.43 23.76 4 4 2 3.28 -6.8 -1 1 1 true +small molecule DB07517 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC 1.68 -3 2.17e-01 g/l 240.2524 87.74 61.08 25.26 6 4 2 3.87 -3.4 -2 1 1 true +small molecule DB07518 (2R)-2-ETHYL-1-HEXANESULFONIC ACID 0.93 -2.5 7.21e-01 g/l 210.291 63.6 50.4 22.47 7 3 1 -1.2 -1 0 1 true +small molecule DB07519 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one 3.5 -5 3.84e-03 g/l 351.4421 67.92 102.7 39.61 5 4 1 19.17 6.79 0 3 1 true +small molecule DB07520 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE 0.8 -2.9 5.69e-01 g/l 482.493 113.76 107.33 42.97 9 6 3 11.96 9.2 1 3 1 true +small molecule DB07521 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL 2.76 -5.1 3.88e-03 g/l 484.485 71.92 128.43 52.39 8 6 4 12.21 10.51 2 4 1 true +small molecule DB07522 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE 1.66 -4.5 1.15e-02 g/l 370.465 92.42 102.51 39.57 6 4 3 10.11 8.98 1 3 1 true +small molecule DB07524 N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine 3.19 -3.4 8.77e-02 g/l 209.2465 40.71 63.43 22.81 2 2 2 17.41 4.13 0 3 1 true +small molecule DB07525 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine 3.52 -4 2.33e-02 g/l 238.2845 37.91 71.14 25.82 3 2 1 16.08 4.29 0 3 1 true +small molecule DB07526 N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE 2.48 -4.7 7.55e-03 g/l 409.566 78.51 113.33 45.48 9 4 3 9.7 4.63 0 2 1 true +small molecule DB07527 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE 1.21 -4.2 2.36e-02 g/l 392.512 101.65 107.65 42.86 7 5 3 10.91 9.01 1 2 1 true +small molecule DB07528 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one 3.54 -4.8 5.84e-03 g/l 396.3652 72.11 104.82 38.35 3 4 1 16.46 3.93 0 4 1 true +small molecule DB07529 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE 0.89 -2.6 4.58e-01 g/l 205.236 65.84 66.09 19.99 1 3 2 10.85 4.16 0 2 1 true +small molecule DB07530 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol 5.22 -5.7 1.07e-03 g/l 482.4995 60.69 115.82 45.78 8 3 3 6.43 -2.7 -1 2 1 true +small molecule DB07531 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE 1.6 -3.8 5.71e-02 g/l 350.37 119.47 85.78 33.25 3 4 2 7.89 -3.3 0 3 1 true +small molecule DB07532 N-hexanoyl-L-homoserine 0.51 -1.3 1.12e+01 g/l 217.2622 86.63 54.78 23.71 8 4 3 4.14 -0.47 -1 0 1 true +small molecule DB07533 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE 1.47 -3.6 9.64e-02 g/l 363.411 112.26 103.15 35.69 3 4 3 9.94 1.47 0 3 1 true +small molecule DB07534 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE 1.76 -3.5 1.05e-01 g/l 349.385 126.25 98.26 33.85 3 4 3 9.97 1.47 0 3 1 true +small molecule DB07535 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one 1.45 -3.3 1.29e-01 g/l 254.2872 83.27 74.27 27.37 3 3 3 11.45 4.42 0 3 1 true +small molecule DB07536 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide 1.53 -4.4 1.59e-02 g/l 437.4883 111.13 115.61 47.75 8 6 4 8.71 6.85 0 3 1 true +small molecule DB07537 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide 3.26 -4.7 6.62e-03 g/l 366.4567 97.11 109.29 41.64 6 4 3 11.75 5.88 0 3 1 true +small molecule DB07538 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE 2.8 -3.9 5.46e-02 g/l 417.383 126.25 104.23 36.15 4 4 3 8.76 1.47 0 3 1 true +small molecule DB07539 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID 2.27 -3.6 8.08e-02 g/l 314.316 103.39 93.35 31.12 3 4 3 3.9 1.47 -1 3 1 true +small molecule DB07540 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE 1.93 -3.5 1.15e-01 g/l 363.411 126.25 102.54 35.88 3 4 3 9.97 1.43 0 3 1 true +small molecule DB07541 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid 1.84 -4.6 1.12e-02 g/l 467.301 158.07 104.49 44.52 6 8 4 3.55 -5.5 -2 3 1 true +small molecule DB07542 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID 0.27 -3.2 1.98e-01 g/l 285.4222 83.55 79.84 33.81 8 4 3 4.56 9.87 0 1 1 true +small molecule DB07543 (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol 3.12 -4 3.10e-02 g/l 298.3795 57.28 87.79 34.14 6 3 3 14.03 9.67 1 3 1 true +small molecule DB07544 N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE 3.7 -4.4 1.52e-02 g/l 418.775 88.41 91.25 35.7 4 3 2 4.04 -4.6 -1 3 1 true +small molecule DB07545 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE 4.35 -4.8 7.11e-03 g/l 413.3957 78.94 108.19 40.09 7 5 3 13.09 5.16 0 4 1 +small molecule DB07546 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid 2.6 -3.4 1.67e-01 g/l 376.4118 97.86 117.48 40.01 6 6 2 3.85 4.48 -1 4 1 true +small molecule DB07547 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID 3.45 -5 4.06e-03 g/l 398.455 107.26 102.72 40.53 4 5 2 3.82 -9 -1 3 1 true +small molecule DB07548 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE 1.83 -4.2 2.46e-02 g/l 432.3991 99.58 104.66 39.86 8 6 2 11.66 3.12 0 3 1 true +small molecule DB07549 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE 0.83 -5.6 1.23e-03 g/l 448.4415 102.44 122.42 42.8 8 4 4 11.75 3.27 0 3 1 true +small molecule DB07550 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE 2.92 -5.2 3.14e-03 g/l 467.829 99.26 120.28 41.34 8 5 2 12.46 2.02 0 3 1 true +small molecule DB07551 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE 2.57 -2.9 2.96e-01 g/l 254.719 86.52 71.84 26.02 5 6 2 14.4 -0.43 0 1 1 true +small molecule DB07552 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE 2.57 -2.9 2.96e-01 g/l 254.719 86.52 71.84 26.01 5 6 2 14.4 -0.43 0 1 1 true +small molecule DB07553 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE 3.68 -5 3.13e-03 g/l 301.3041 46.17 74.78 29.09 9 2 1 13.96 -3.5 0 1 1 true +small molecule DB07555 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine 1.11 -5.3 2.11e-03 g/l 369.2117 49.54 70.62 29.82 7 3 1 -11 -4.3 1 1 1 true +small molecule DB07556 N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE 1.02 -3.9 5.25e-02 g/l 393.457 108.83 100.09 39.07 7 6 2 8.71 4.81 0 2 1 true +small molecule DB07557 (5BETA)-PREGNANE-3,20-DIONE 4.06 -5.4 1.29e-03 g/l 316.4776 34.14 91.88 37.74 1 2 0 19.34 -7.1 0 4 1 true +small molecule DB07558 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE 2.22 -3.8 5.96e-02 g/l 383.5255 104.37 104.68 43.47 13 4 3 12.49 -1.1 0 0 1 true +small molecule DB07559 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide 4.43 -5.1 2.66e-03 g/l 347.195 73.12 93.16 34.19 3 3 2 5.87 -3.2 -1 2 1 true +small molecule DB07560 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide 2.33 -3.2 2.07e-01 g/l 303.3993 71.09 86.26 33.76 5 3 2 12.36 5.63 0 2 1 true +small molecule DB07561 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide 3.6 -4.8 5.43e-03 g/l 322.3578 82.35 94.77 35.26 5 4 2 6.39 -3.2 -1 2 1 true +small molecule DB07562 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE 4.21 -4.4 1.41e-02 g/l 325.431 53.94 94.37 36 4 5 1 14.57 5.85 0 3 1 true +small molecule DB07563 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine 4.04 -4 4.42e-02 g/l 418.5777 63.21 127.9 49.29 5 5 1 8.15 2 5 1 true +small molecule DB07564 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 0.2 -3.1 2.31e-01 g/l 329.3571 120.66 91.86 35.44 4 7 4 11.13 6.76 0 4 1 true +small molecule DB07565 CHLORAMPHENICOL SUCCINATE 1.34 -3.6 1.12e-01 g/l 423.202 158.75 93.25 37.34 11 7 3 3.68 -3.4 -1 1 1 true +small molecule DB07567 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL 5.26 -5 4.44e-03 g/l 445.55 62.16 129.81 50.08 6 5 2 9.78 8.9 1 5 1 +small molecule DB07568 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE 1.97 -4.3 2.26e-02 g/l 425.484 113.94 110.16 40.65 5 6 2 7.64 5.62 0 4 1 true +small molecule DB07569 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE 2.15 -4.6 7.98e-03 g/l 349.491 71.09 98.9 39.08 7 3 2 12.4 5.63 0 2 1 true +small molecule DB07570 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID 4.75 -5.5 1.33e-03 g/l 446.5381 71.77 127.28 49.78 5 4 1 3.9 -4 -1 5 1 true +small molecule DB07571 N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE 2.51 -4.7 8.46e-03 g/l 428.5213 107.89 118.3 46.66 11 4 4 9.5 -2.8 0 2 1 true +small molecule DB07572 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate 0.94 -4.1 3.08e-02 g/l 349.405 97.39 91.44 35.31 7 5 2 10.4 4.88 0 2 1 true +small molecule DB07573 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol 1.3 -1.6 6.75e+00 g/l 265.348 41.93 75.66 29.76 5 4 1 14.08 6.66 0 2 1 true +small molecule DB07574 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE 2.96 -4.8 6.29e-03 g/l 431.502 83.09 119.2 44.95 6 6 2 9.45 -2.8 0 3 1 true +small molecule DB07575 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE 1.29 -3.1 2.32e-01 g/l 270.3694 72.27 81.91 31.04 6 3 3 14 9.71 2 2 1 true +small molecule DB07577 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE 2.13 -2.4 7.71e-01 g/l 214.2664 77.82 66.74 23.4 2 4 2 17.22 7.77 1 2 1 true +small molecule DB07578 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE 3.52 -4 3.36e-02 g/l 372.443 51.02 116.62 39.41 3 4 0 5.33 0 5 1 true +small molecule DB07579 BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE -0.87 -1.9 5.02e+00 g/l 436.368 188.18 91.57 40.67 9 10 4 2.62 -3.8 -2 2 1 true +small molecule DB07580 BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE -0.88 -1.4 1.83e+01 g/l 462.4052 170.6 99.39 43.16 6 10 2 2.62 -3.8 -2 3 1 true +small molecule DB07581 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID -0.11 -2.8 3.89e-01 g/l 271.3957 83.55 75.24 31.75 7 4 3 4.52 9.87 0 1 1 true +small molecule DB07582 N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE 1.77 -3.1 3.52e-01 g/l 446.5829 107.61 119.3 49.78 8 4 3 14.66 0.035 0 4 1 true +small molecule DB07583 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE 2.07 -5 4.41e-03 g/l 431.936 80.32 112.83 44.63 6 5 2 10.1 9.17 1 4 1 true +small molecule DB07584 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine 2.4 -3.8 4.42e-02 g/l 291.3106 95.17 95.27 30.27 3 5 3 10.46 6.38 0 4 1 true +small molecule DB07585 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine 1.62 -3.4 1.17e-01 g/l 274.709 73.49 73.65 26.86 1 4 2 12.01 6.83 0 4 1 true +small molecule DB07586 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE 3.03 -5.3 2.15e-03 g/l 417.4571 98.74 121.48 46.1 5 4 3 9.61 -0.86 0 3 1 true +small molecule DB07587 N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE 1.49 -3.4 2.10e-01 g/l 490.472 128.16 107.04 42.58 10 6 3 6.11 2.03 -1 3 1 true +small molecule DB07588 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID 3.9 -5.2 2.52e-03 g/l 385.3722 121.97 107.53 38.58 2 4 5 3.21 -2 5 1 true +small molecule DB07589 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE 2.32 -3.7 9.44e-02 g/l 485.52 121.52 116.6 45.69 11 6 4 9.56 8.73 1 3 1 true +small molecule DB07590 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE 0.62 -4 3.08e-02 g/l 322.208 80.39 77.13 31.27 7 4 2 1.62 8.94 0 1 1 true +small molecule DB07591 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE 1.35 -2.9 2.88e-01 g/l 239.294 71.09 60.53 24.35 3 3 2 9.93 -0.16 0 2 1 true +small molecule DB07592 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE 3.7 -4.5 9.58e-03 g/l 305.4119 55.4 87.15 34.78 10 2 1 14.01 -7.3 0 1 1 true +small molecule DB07593 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE 3.84 -4.8 5.34e-03 g/l 317.4226 55.4 90.04 35.91 9 2 1 13.95 -7.3 0 2 1 true +small molecule DB07594 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL 3.61 -3.5 1.04e-01 g/l 352.3838 87.6 99.05 37.36 3 5 3 9.21 2.57 0 4 1 true +small molecule DB07595 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE 1.06 -5.4 1.51e-03 g/l 381.249 57.7 118.71 36.91 4 3 2 11.65 5.02 1 4 1 true +small molecule DB07596 (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate 3.9 -4.8 6.59e-03 g/l 404.523 102.41 106.17 44.39 4 5 1 10.5 -4.9 0 4 1 true +small molecule DB07597 CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL 0.28 -1.2 1.08e+01 g/l 163.2163 46.25 48.07 18.17 0 2 2 13.89 9.42 1 2 1 true +small molecule DB07598 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE 1.21 -1.4 9.70e+00 g/l 247.2466 48 62.77 25.24 0 4 0 -2 0 4 1 true +small molecule DB07599 [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID -0.48 -3.1 2.07e-01 g/l 258.063 130.06 56.14 24.85 5 7 4 11.93 3.95 0 1 1 true +small molecule DB07601 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol 3.19 -3.2 2.27e-01 g/l 389.833 90.99 104.65 39.65 5 6 3 7.47 6.67 0 4 1 true +small molecule DB07602 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE -0.14 -4.4 1.57e-02 g/l 411.477 130.23 113.53 42.83 9 7 4 1.76 9.14 0 3 1 true +small molecule DB07603 N-hexanoyl-L-homocysteine 1.98 -2.3 1.15e+00 g/l 233.328 66.4 60.81 25.48 8 3 3 4.25 -0.47 -1 0 1 true +small molecule DB07604 (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE 2.47 -3.3 1.69e-01 g/l 336.3844 73.4 104 36.18 1 4 2 3.56 2 -2 5 1 true +small molecule DB07605 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE 1.64 -4.7 8.97e-03 g/l 476.956 98.94 118.65 47.49 2 4 1 9.63 -0.32 0 5 1 true +small molecule DB07606 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE 5.31 -4.4 1.73e-02 g/l 465.717 99.74 117.32 44.12 3 5 3 8.87 -1.3 0 4 1 true +small molecule DB07607 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE 3.99 -4.4 2.08e-02 g/l 485.341 58.64 129.46 45.36 4 3 1 11.8 4.89 0 4 1 true +small molecule DB07608 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide 3.21 -5.3 1.99e-03 g/l 447.917 112.9 129.07 46.58 7 4 4 10.47 9.71 1 4 1 true +small molecule DB07609 N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE 1.61 -2.5 6.75e-01 g/l 202.2524 29.27 59.85 22.77 3 2 0 8.52 1 2 1 true +small molecule DB07610 NAPHTHALENE-1,2-DIOL 2.06 -2.4 7.10e-01 g/l 160.1693 40.46 46.47 16.4 0 2 2 9.04 -6.3 0 2 1 true +small molecule DB07611 DECANE-1-THIOL 6.24 -4.8 3.08e-03 g/l 174.347 0 55.77 23.8 8 0 1 10.2 -9.6 0 0 1 true +small molecule DB07612 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE 5.03 -5.1 2.92e-03 g/l 360.3762 63.83 98.58 35.95 4 4 2 18.54 3.95 0 3 1 true +small molecule DB07613 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole 3 -2.8 3.64e-01 g/l 211.2194 54.71 60.59 22.23 2 2 1 13.64 0.63 0 3 1 true +small molecule DB07614 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE 2.81 -3.6 5.22e-02 g/l 227.285 41.57 74.6 24.21 2 2 1 14.17 1.88 0 3 1 true +small molecule DB07615 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid 2.89 -4.6 8.40e-03 g/l 327.3313 84.86 91.52 34.2 6 5 2 3.55 -2 -1 2 1 true +small molecule DB07616 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid 4.69 -4.8 5.91e-03 g/l 344.36 82.45 88.48 34.21 4 5 3 3.39 2.38 -1 3 1 +small molecule DB07617 N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE 1.2 -2.8 3.31e-01 g/l 188.2258 38.06 54.55 21.03 3 2 1 8.61 1 2 1 true +small molecule DB07618 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE 2.98 -3.7 7.95e-02 g/l 421.5352 104.11 123.66 47.24 5 5 3 11.88 10.21 1 5 1 true +small molecule DB07619 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide 4.23 -4.9 5.21e-03 g/l 432.4786 53.43 112.22 43.88 6 3 1 10.69 5.49 0 4 1 true +small molecule DB07620 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE 3.43 -6.2 2.66e-04 g/l 459.181 125.78 94.86 35.09 5 6 0 18.1 0 2 1 +small molecule DB07621 (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE 1.04 -2 1.76e+00 g/l 174.1992 52.05 49.78 18.83 2 2 1 8.06 1 2 1 true +small molecule DB07622 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA 2.06 -4.2 3.03e-02 g/l 437.518 106.25 120.75 46.71 3 6 3 8.74 6.63 0 5 1 true +small molecule DB07623 4,4'-DIPYRIDYL DISULFIDE 2.16 -3.1 1.92e-01 g/l 220.314 25.78 58.15 21.46 3 2 0 4.6 0 2 1 true +small molecule DB07624 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide 0.94 -3.4 1.94e-01 g/l 449.488 103.94 104.93 42.67 6 5 2 10.63 7.15 1 3 1 true +small molecule DB07625 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide 3.06 -4.9 4.27e-03 g/l 372.458 82.81 108.51 41.26 9 5 2 11.06 9.27 1 2 1 true +small molecule DB07626 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide 4.63 -5.2 3.14e-03 g/l 445.982 76.82 128.67 50.7 8 5 2 11.55 9.28 1 3 1 true +small molecule DB07627 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE 1.38 -4 3.75e-02 g/l 351.464 82.62 97.68 38 6 3 4 9.43 -2.7 0 2 1 true +small molecule DB07628 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one 3.09 -3.8 5.28e-02 g/l 327.376 37.6 89.71 33.64 2 2 0 -2.5 0 4 1 true +small molecule DB07629 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE 3.19 -5 4.45e-03 g/l 472.003 90.12 125.69 51.19 4 4 3 11.98 6.61 0 5 1 true +small molecule DB07630 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE 3.19 -5 4.45e-03 g/l 472.003 90.12 125.69 51.5 4 4 3 11.98 6.61 0 5 1 true +small molecule DB07631 N-DODECYL-N,N-DIMETHYLGLYCINATE 1.17 -6.9 4.03e-05 g/l 271.4387 40.13 103.5 34.96 13 2 0 2.62 0 0 1 true +small molecule DB07632 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide 1.62 -3.2 1.61e-01 g/l 275.735 85.94 72.93 24.53 2 4 1 7.07 -2.1 0 2 1 true +small molecule DB07633 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside 0.75 -1.9 5.72e+00 g/l 422.5103 138.07 102.72 46.19 11 9 5 12.22 -3 0 2 1 true +small molecule DB07634 (2,6-DIMETHYL-PHENOXY)-ACETIC ACID 2.07 -2.2 1.17e+00 g/l 180.2005 46.53 48.69 18.84 3 3 1 4.04 -4.9 -1 1 1 true +small molecule DB07635 bis(4-hydroxyphenyl)methanone 2.77 -3 1.90e-01 g/l 214.2167 57.53 60.6 22.24 2 3 2 7.55 -6.9 0 2 1 true +small molecule DB07636 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE 2.83 -4.3 1.48e-02 g/l 279.355 67.26 74.73 30.11 6 4 1 6.93 -0.81 -1 2 1 true +small molecule DB07637 3,5 DIBROMOTYROSINE -0.27 -3.5 1.21e-01 g/l 338.981 83.55 62.34 24.94 3 4 3 0.36 9.44 -1 1 1 true +small molecule DB07638 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL 3.78 -3.8 5.32e-02 g/l 318.3146 49.69 81.09 30.4 1 3 2 9.35 -4.9 0 4 1 true +small molecule DB07639 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER 2.87 -5.8 7.64e-04 g/l 433.5426 99.6 125.52 48.17 9 5 3 10.31 2 4 1 true +small molecule DB07640 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione 4.72 -4.9 4.40e-03 g/l 322.4391 52.6 94.59 38.52 11 4 0 -4.7 0 1 0 +small molecule DB07641 DECYL(DIMETHYL)PHOSPHINE OXIDE 4.82 -5.1 1.74e-03 g/l 218.3159 17.07 65.77 27.55 9 1 0 -7.4 0 0 1 true +small molecule DB07642 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine 3.23 -3.9 4.88e-02 g/l 381.4466 90.29 110.02 41.08 5 6 2 16.54 8.31 2 4 1 true +small molecule DB07643 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine 4.52 -5 3.81e-03 g/l 432.346 90.29 119.42 45.27 5 6 2 16.54 7.83 2 4 1 true +small molecule DB07644 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine 3.35 -4.2 1.82e-02 g/l 314.77 87.05 88.76 32.39 3 5 2 16.54 7.59 1 3 1 true +small molecule DB07645 SEBACIC ACID 1.93 -2.4 9.12e-01 g/l 202.2475 74.6 51.14 22.6 9 4 2 4.72 -2 0 1 true +small molecule DB07646 UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE 1.78 -5.9 2.84e-04 g/l 215.3755 26.88 68.11 28.95 10 1 0 4.17 0 0 1 true +small molecule DB07647 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL 3.93 -4.7 7.44e-03 g/l 344.4097 73.83 105.13 37.69 5 4 3 12.28 7.07 1 4 1 true +small molecule DB07648 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL 2.58 -4.1 2.75e-02 g/l 360.4091 94.06 106.67 38.77 6 5 4 12.27 7.07 1 4 1 true +small molecule DB07649 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol 1.54 -3.8 5.51e-02 g/l 369.484 91.06 107.18 40.51 6 5 3 13.47 8.67 1 4 1 true +small molecule DB07650 DECYL FORMATE 4.86 -4.3 9.57e-03 g/l 186.2912 26.3 54.4 23.84 10 1 0 -6.8 0 0 1 true +small molecule DB07651 N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE 0.92 -5.1 3.64e-03 g/l 483.4023 158.82 115.02 44.53 10 6 5 0.5 -1.4 -1 2 1 true +small molecule DB07652 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE 0.25 -2.2 2.10e+00 g/l 324.2145 96.22 68.46 27.37 4 5 3 1.24 -3.2 -2 2 1 true +small molecule DB07653 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE 3.58 -3.8 5.50e-02 g/l 345.3514 88.25 98.26 35.37 5 5 2 4.68 2.09 -1 4 1 true +small molecule DB07654 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC 3.44 -3.7 7.35e-02 g/l 345.3945 62.39 102.7 37.41 5 4 1 15.58 2.03 0 4 1 true +small molecule DB07655 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE 3.35 -4.5 9.47e-03 g/l 330.3831 73.83 100.71 35.66 5 4 3 12.28 7.07 1 4 1 true +small molecule DB07656 N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROPANAMIDE 3.7 -4.6 9.34e-03 g/l 393.5218 62.3 115.62 46.01 9 3 1 15.63 4.93 0 3 1 true +small molecule DB07657 PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER 4.08 -5.3 2.30e-03 g/l 423.5243 105.09 111.48 48.87 20 4 3 1.91 0.13 -1 0 1 true +small molecule DB07658 AC-(D)PHE-PRO-BOROLYS-OH 0.63 -3 4.53e-01 g/l 432.322 144.99 112.01 46.69 11 6 5 12.51 10.2 1 2 1 true +small molecule DB07659 AC-(D)PHE-PRO-BOROHOMOLYS-OH 0.93 -3.3 2.11e-01 g/l 446.348 144.99 116.62 48.87 12 6 5 12.51 10.2 1 2 1 true +small molecule DB07660 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH 0.23 -2.9 5.92e-01 g/l 418.295 144.99 107.41 44.67 10 6 5 12.5 9.9 1 2 1 true +small molecule DB07661 1,6-DIHYDROXY NAPHTHALENE 1.99 -2.4 6.64e-01 g/l 160.1693 40.46 46.47 16.45 0 2 2 9.44 -5.5 0 2 1 true +small molecule DB07662 N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE 3.49 -4.7 8.07e-03 g/l 369.215 66.91 94.73 34.85 4 4 2 14.42 3.97 0 3 1 true +small molecule DB07663 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID 1.58 -3.8 5.21e-02 g/l 355.2983 132.21 88.65 34.32 5 7 3 2.79 -6 -2 3 1 true +small molecule DB07664 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE 2.94 -4.7 8.75e-03 g/l 425.436 140.95 106.51 38.86 4 6 4 8.99 -0.5 0 3 1 true +small molecule DB07665 N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide 1.72 -4 4.70e-02 g/l 435.403 148.94 127.6 40.73 10 8 5 11.28 9.88 1 2 1 true +small molecule DB07666 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE 2.26 -4.5 1.51e-02 g/l 448.461 89.18 111.91 43.04 4 6 1 19.69 9.44 1 4 1 true +small molecule DB07667 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID 3.87 -3.9 3.86e-02 g/l 270.2833 82.25 79.7 28.63 3 5 2 3.36 0.42 -1 2 1 true +small molecule DB07668 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID 2.79 -2.5 7.52e-01 g/l 249.3056 60.77 73.32 27.91 5 4 2 3.82 4.85 -1 1 1 true +small molecule DB07669 2,3-DIMETHYL-1,4-NAPHTHOQUINONE 2.3 -2.8 3.12e-01 g/l 186.2066 34.14 54.9 19.68 0 2 0 -7.2 0 2 1 true +small molecule DB07670 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE 2.76 -3.2 1.87e-01 g/l 327.401 55.2 90.44 34.16 3 3 0 2.06 0 3 1 true +small molecule DB07671 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL 4.76 -4.4 1.22e-02 g/l 282.2924 111.87 75.28 28.28 7 5 1 4.57 -7.5 -1 1 1 true +small molecule DB07672 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE 0.08 -5.5 7.13e-04 g/l 249.424 26.88 69.72 27.93 2 1 0 3.69 0 2 1 true +small molecule DB07673 DEAMINO-METHYL-PHENYLALANINE 2.28 -2.3 8.63e-01 g/l 164.2011 37.3 46.54 17.78 3 2 1 4.76 -1 1 1 true +small molecule DB07674 O,O-DIETHYL HYDROGEN THIOPHOSPHATE 1.22 -1.4 6.06e+00 g/l 170.167 38.69 41.1 15.88 4 1 1 2.86 -1 0 1 true +small molecule DB07675 (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID 4.77 -4.6 9.85e-03 g/l 419.4697 68.23 117.08 44.68 9 5 1 3.73 -4.1 -1 4 1 +small molecule DB07676 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one 2.6 -3.7 7.60e-02 g/l 365.3826 106.94 104.94 38.88 7 6 4 14.18 0.097 0 4 1 true +small molecule DB07677 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one 0.33 -1.9 2.39e+00 g/l 182.243 41.46 50.18 18.76 0 2 1 11.51 1.07 0 2 1 true +small molecule DB07678 (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL 5.44 -5.4 1.26e-03 g/l 326.4724 40.46 99.87 39.92 2 2 2 9.67 -0.88 0 4 1 +small molecule DB07679 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid 1.64 -3.2 2.30e-01 g/l 362.4201 104.73 94.81 37.19 2 5 3 3.79 -0.14 -1 2 1 true +small molecule DB07680 [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID 3.25 -4.8 7.15e-03 g/l 431.829 86.63 110.86 40.15 4 4 3 1.52 -8.4 -1 4 1 true +small molecule DB07681 DODECANESULFONATE ION 4.3 -4.3 1.45e-02 g/l 249.39 57.2 66.22 29.94 11 3 0 -0.59 -1 0 1 true +small molecule DB07683 N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine 2.48 -4.6 8.59e-03 g/l 363.451 83.47 92.26 36.95 4 4 2 3.97 -9.2 -1 3 1 true +small molecule DB07684 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID 0.9 -3 2.70e-01 g/l 251.302 57.61 67.56 25.66 2 4 1 -2 4.85 -1 2 1 true +small molecule DB07685 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE 3.31 -4.5 1.31e-02 g/l 402.471 124.5 116.02 41.37 6 7 2 10.76 -0.21 0 4 1 true +small molecule DB07686 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE 2.9 -4.2 2.40e-02 g/l 387.459 127.3 115.02 40.58 5 7 3 10.76 1.52 0 4 1 true +small molecule DB07687 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE 1.58 -3.8 6.55e-02 g/l 402.474 153.32 118.35 42.13 5 8 4 10.93 10.28 1 4 1 true +small molecule DB07688 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE 2.86 -4.1 3.11e-02 g/l 388.444 124.5 111.29 39.19 5 7 2 10.76 -0.22 0 4 1 true +small molecule DB07689 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE 1.5 -3.4 1.69e-01 g/l 436.4671 162.24 121.65 46.04 6 9 3 15.87 3.06 0 4 1 true +small molecule DB07690 (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID 3.3 -4.3 1.73e-02 g/l 392.572 77.76 109.2 46.28 4 4 3 4.65 -0.35 -1 4 1 true +small molecule DB07691 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid 2.23 -4.8 6.91e-03 g/l 436.48 103.78 118.72 44.6 4 5 2 3.55 -4.1 -1 4 1 true +small molecule DB07692 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine 1.68 -3.4 1.89e-01 g/l 460.472 93.22 103.47 42.49 2 6 0 -4.6 0 4 1 true +small molecule DB07693 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide 4.95 -5.3 2.13e-03 g/l 399.077 49.33 88.9 33.24 2 2 2 6.72 -3.2 -1 2 1 +small molecule DB07694 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide 5.96 -5.7 9.62e-04 g/l 439.914 49.33 88.43 32.6 2 2 2 6.72 -4.3 -1 2 1 +small molecule DB07695 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide 4.32 -4.7 8.82e-03 g/l 415.077 69.56 90.88 34.89 2 3 3 6.72 -3.2 -1 2 1 +small molecule DB07696 methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate 0.35 -2 2.18e+00 g/l 245.2723 81.7 59.73 24.88 7 3 1 13.48 -7 0 0 1 true +small molecule DB07697 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine 1.33 -3.5 1.60e-01 g/l 454.517 102.45 109.5 45.3 3 7 0 -4.4 0 4 1 true +small molecule DB07698 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine 3.95 -4.8 5.12e-03 g/l 335.79 68.24 107.21 34.52 3 4 2 14.72 3.7 0 4 1 true +small molecule DB07700 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN 4.98 -6.4 1.63e-04 g/l 395.5344 69.39 112.62 46.38 1 2 1 14.77 -0.88 0 5 1 +small molecule DB07701 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE 4.14 -4.9 4.50e-03 g/l 379.492 38.77 112.11 43.3 6 4 0 17.02 8.62 1 4 1 true +small molecule DB07702 (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL 2.54 -3.4 1.19e-01 g/l 288.3814 60.69 81.27 32.97 0 3 3 10.33 -3.2 0 4 1 true +small molecule DB07703 (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE 2.6 -3.1 2.45e-01 g/l 296.4018 63.6 82.8 33.23 1 3 1 14.45 -3 0 1 1 true +small molecule DB07704 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE 1.95 -4.1 2.89e-02 g/l 335.3599 105.39 95.9 35.54 4 5 3 11.09 4.05 0 4 1 true +small molecule DB07705 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE 4.67 -5.4 1.48e-03 g/l 381.684 27.05 98.26 37.59 6 2 0 6.77 0 3 1 +small molecule DB07706 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE 3.39 -3.8 5.11e-02 g/l 288.3814 60.69 81.89 33.09 0 3 3 9.67 -0.88 0 4 1 true +small molecule DB07707 (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL 3.18 -4.7 7.06e-03 g/l 316.4345 49.69 91.06 36.53 2 3 2 10.31 -0.89 0 4 1 true +small molecule DB07708 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL 3.6 -3.1 2.22e-01 g/l 260.676 58.28 69.27 25.77 1 3 2 9.31 0.54 0 3 1 true +small molecule DB07710 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE 0.65 -4.2 3.19e-02 g/l 478.562 162.84 124.14 51.86 14 7 4 9.96 8 1 2 1 true +small molecule DB07711 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol 2.1 -2.8 4.40e-01 g/l 277.3653 89.85 79.55 31.05 7 5 2 14.81 5.11 0 2 1 true +small molecule DB07712 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL 3.14 -3 2.44e-01 g/l 254.2839 58.28 74.13 27.53 2 3 2 9.41 1.39 0 3 1 true +small molecule DB07713 (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID 1.43 -2.9 4.61e-01 g/l 399.398 112.93 98.92 38.92 6 6 3 1.48 -4.8 -1 2 1 true +small molecule DB07714 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID 2.59 -4.1 2.37e-02 g/l 286.3224 71.44 79.57 31.07 6 4 1 3.99 -7.2 -1 2 1 true +small molecule DB07715 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE 2.66 -3.1 2.22e-01 g/l 270.2369 94.83 72.13 26.57 0 5 3 7.39 -4.2 0 3 1 true +small molecule DB07716 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL 0.36 -2.3 2.19e+00 g/l 422.4688 106.84 107.92 45.46 1 8 3 12.96 -3 0 5 1 true +small molecule DB07717 (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE 4.39 -5.5 1.55e-03 g/l 446.5697 46.53 119.93 48.99 5 3 1 14.69 -2.9 0 5 1 +small molecule DB07718 3-(4-HYDROXY-PHENYL)PYRUVIC ACID 1.12 -2.1 1.49e+00 g/l 180.1574 74.6 44.69 16.78 3 4 2 2.91 -6 -1 1 1 true +small molecule DB07719 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER 0.43 -3.5 1.10e-01 g/l 385.435 125.04 94.08 38.82 4 5 3 -1.4 -4.4 -1 2 1 true +small molecule DB07720 EPIBATIDINE 1.98 -2.6 4.67e-01 g/l 208.687 24.92 57.39 22.07 1 2 1 10.54 1 3 1 true +small molecule DB07721 DIETHYL 4-METHOXYPHENYL PHOSPHATE 1.95 -1.8 4.59e+00 g/l 260.2234 53.99 63.84 25.63 7 2 0 -4.8 0 1 1 true +small molecule DB07722 3-(4-NITRO-PHENOXY)-PROPAN-1-OL 1.66 -2 1.93e+00 g/l 197.1879 75.28 51 19.45 5 4 1 15.9 -2.4 0 1 1 true +small molecule DB07723 3-(5-methoxy-1H-indol-3-yl)propanoic acid 1.94 -2.8 3.36e-01 g/l 219.2365 62.32 59.52 22.98 4 3 2 4.45 -4.8 -1 2 1 true +small molecule DB07724 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid 2.42 -4.2 2.44e-02 g/l 389.422 94.83 99 39.74 6 6 1 3.53 -4.5 -1 3 1 true +small molecule DB07726 2-tert-butylbenzene-1,4-diol 2.61 -1.8 2.75e+00 g/l 166.217 40.46 48.69 18.38 1 2 2 9.94 -5.4 0 1 1 true +small molecule DB07728 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE 2.94 -4 3.24e-02 g/l 307.3217 57.78 85.93 32.32 2 2 2 11.95 3.56 0 4 1 true +small molecule DB07729 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide 1.94 -3.5 8.44e-02 g/l 283.2605 83.56 89.17 27.24 3 4 2 4.28 -1 -1 3 1 true +small molecule DB07730 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE 0.62 -1.7 4.73e+00 g/l 225.221 83.47 54.03 20.24 1 4 2 4.21 -6 -1 2 1 true +small molecule DB07731 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL 1.96 -2.7 4.24e-01 g/l 218.2153 125.67 65.01 21.67 2 6 4 8.4 4.09 0 2 1 true +small molecule DB07732 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE 0.46 -2.4 1.35e+00 g/l 331.281 112.93 76.73 30.15 5 5 3 1.5 -2 2 1 true +small molecule DB07733 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE 2.84 -3.9 4.21e-02 g/l 309.331 46.92 79.16 27.77 4 2 2 10.07 -1.3 0 2 1 true +small molecule DB07734 N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide 2.41 -3.7 5.39e-02 g/l 292.44 32.34 86.61 34.37 6 2 2 10.21 8.62 1 2 1 true +small molecule DB07735 N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide 2.27 -4.4 1.37e-02 g/l 352.492 50.8 99.54 39.92 8 4 2 10.2 7.55 1 2 1 true +small molecule DB07736 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide 1.17 -3.6 7.12e-02 g/l 297.392 44.37 80.6 31.29 5 3 3 10.08 8.06 1 2 1 true +small molecule DB07737 (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide 1.62 -3.9 4.41e-02 g/l 311.418 44.37 85.31 33.32 6 3 3 10.19 8.06 1 2 1 true +small molecule DB07738 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide 2.96 -4.9 5.78e-03 g/l 431.388 50.8 107.16 43.2 8 4 2 10.2 6.72 0 2 1 true +small molecule DB07739 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE 1.1 -3 3.61e-01 g/l 330.441 49.41 84.2 33.25 2 3 1 7.21 1 3 1 true +small molecule DB07740 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID 2.96 -3.6 7.69e-02 g/l 330.4596 94.83 90.13 38.5 14 5 3 5.08 -2.7 -1 0 1 true +small molecule DB07741 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE 2.23 -4 4.60e-02 g/l 444.4926 75.59 114.99 44.61 5 4 2 9.83 2 5 1 true +small molecule DB07742 N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE 1.9 -4.3 1.81e-02 g/l 326.318 89.26 77.24 29.94 4 3 2 9.95 -1.3 0 2 1 true +small molecule DB07743 S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE 3.9 -4.2 2.48e-02 g/l 363.314 71.78 82.5 33.5 6 3 1 4.84 -0.46 -1 3 1 true +small molecule DB07744 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-PROPIONYLAMINO]-4-OXO-PENTANOIC ACID 1.02 -3.8 7.29e-02 g/l 435.4709 150.9 109.35 44.28 12 6 4 3.99 -4 -1 1 1 true +small molecule DB07745 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE 1.02 -3.3 1.52e-01 g/l 329.1664 105.09 60.27 25.88 7 5 3 1.54 -0.85 -2 1 1 true +small molecule DB07746 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID 3.24 -4.2 2.33e-02 g/l 337.366 83.47 85.05 33.28 4 4 2 3.91 -1 2 1 true +small molecule DB07747 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE 1.22 -3.7 6.83e-02 g/l 352.836 78.43 90.22 34.68 3 4 3 7.64 8.44 1 3 1 true +small molecule DB07748 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE 0.77 -2 3.45e+00 g/l 365.22 122.16 63.35 27.83 7 6 3 1.5 -5.3 -2 1 1 true +small molecule DB07749 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE 1.47 -3.9 4.17e-02 g/l 304.3841 75.27 84.61 33.47 8 3 2 12.68 -1.1 0 1 1 true +small molecule DB07750 (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL 4.38 -4.3 2.00e-02 g/l 448.346 82.54 120.01 47.32 9 7 3 13.61 8.7 1 3 1 true +small molecule DB07751 (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL 3.45 -4.1 3.61e-02 g/l 415.4364 82.54 111.2 42.79 9 7 3 11.33 8.7 1 3 1 true +small molecule DB07752 FARNESYL 6.08 -4 2.19e-02 g/l 206.3669 0 73.21 27.82 6 0 0 0 0 1 +small molecule DB07753 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID 3.48 -4 2.15e-02 g/l 234.1982 37.3 58.88 21.54 2 2 1 4.05 -1 2 1 true +small molecule DB07754 N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid 0.61 -3.6 9.00e-02 g/l 402.395 153.03 92.14 38.08 11 7 5 3.11 -2.5 -3 1 1 true +small molecule DB07755 (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL 4.38 -4.3 2.00e-02 g/l 448.346 82.54 120.01 47.25 9 7 3 13.61 8.7 1 3 1 true +small molecule DB07756 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL 3.64 -5 4.22e-03 g/l 426.428 79.37 105.05 40.02 6 4 3 7.59 8.42 1 3 1 true +small molecule DB07757 (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one 5.1 -4.7 7.06e-03 g/l 335.236 37.3 84.77 32.77 3 2 1 8.93 -6.1 0 3 1 true +small molecule DB07758 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID 4.1 -3.9 3.12e-02 g/l 257.07 50.44 60.33 23.51 2 2 1 3.13 -4.7 -1 2 1 true +small molecule DB07759 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID 3.34 -3.7 5.04e-02 g/l 256.1774 50.44 56.69 21.35 3 2 1 3.13 -4.7 -1 2 1 true +small molecule DB07760 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid 0.88 -3.5 1.04e-01 g/l 346.2949 138.68 86.89 34.11 8 8 3 4.01 2.98 -1 2 1 true +small molecule DB07761 (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL 3.45 -4.1 3.61e-02 g/l 415.4364 82.54 111.2 42.83 9 7 3 11.33 8.7 1 3 1 true +small molecule DB07762 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID 1.22 -3.4 1.08e-01 g/l 292.3303 95.5 81.44 31.14 6 4 3 4.02 -3.3 -1 1 1 true +small molecule DB07763 (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE 3.44 -4.3 1.45e-02 g/l 318.2749 58.64 78.28 28.43 3 3 1 14.26 -9.4 0 3 1 true +small molecule DB07764 FLUORESCIN 3.99 -4.3 1.59e-02 g/l 334.3222 86.99 91.84 33.88 2 4 3 3.89 -6 -1 4 1 true +small molecule DB07765 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE 1.63 -3.3 2.42e-01 g/l 450.4936 153.45 125.89 47.89 6 9 2 15.87 3 0 4 1 true +small molecule DB07766 (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME} 1.7 -3.4 1.44e-01 g/l 365.3826 103.18 104.42 39.33 5 6 4 10.69 6.85 0 4 1 true +small molecule DB07767 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID 1.58 -2.3 9.06e-01 g/l 194.184 66.76 51.5 19.29 3 4 2 3.77 -4.9 -1 1 1 true +small molecule DB07768 (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE 2.99 -3.9 3.33e-02 g/l 288.4244 37.3 84.43 33.8 0 2 1 19.09 -0.88 0 4 1 true +small molecule DB07769 S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE 2.69 -5.5 1.21e-03 g/l 402.2971 104.38 91.15 34.2 7 5 2 11.77 -4 0 2 1 true +small molecule DB07770 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID 3.68 -5.3 2.17e-03 g/l 391.436 83.47 97.21 38.88 4 4 2 3.82 -9 -1 3 1 true +small molecule DB07771 [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID 2.79 -4.9 4.40e-03 g/l 359.3976 95.86 98.43 39.39 11 5 3 1.66 -4.6 -2 0 1 true +small molecule DB07772 (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID 1.43 -2.9 4.61e-01 g/l 399.398 112.93 98.92 39.12 6 6 3 1.48 -4.8 -1 2 1 true +small molecule DB07773 5-FLUOROINDOLE PROPANOL PHOSPHATE 1.27 -2.6 6.11e-01 g/l 273.1974 82.55 64.41 24.8 5 3 3 1.8 -2 2 1 true +small molecule DB07775 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE 4.09 -3.9 5.27e-02 g/l 444.028 107.22 90.22 34.9 1 6 4 6.18 -5.2 -1 3 1 true +small molecule DB07776 2-PHENYL-4H-CHROMEN-4-ONE 3.54 -4.4 8.19e-03 g/l 222.2387 26.3 66.97 23.79 1 2 0 15.63 -5.4 0 3 1 true +small molecule DB07778 FAMOXADONE 4.81 -5.2 2.15e-03 g/l 374.3893 67.87 104.09 37.34 5 3 1 14.26 -8.7 0 4 1 +small molecule DB07779 N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE 2.05 -4.2 2.41e-02 g/l 383.4591 75.43 106.85 40.87 7 3 2 14.99 8.81 1 3 1 true +small molecule DB07780 FARNESYL DIPHOSPHATE 2.4 -3.7 8.07e-02 g/l 382.3261 113.29 96.73 37.92 11 5 3 1.77 -2 0 1 true +small molecule DB07781 N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA 2.07 -4.5 9.67e-03 g/l 345.395 82.86 94.42 35.23 6 4 2 10.86 3.67 0 2 1 true +small molecule DB07782 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE 0.65 -2.3 1.63e+00 g/l 353.0864 165.09 61.93 23.87 6 8 4 1.9 1.21 -2 1 1 true +small molecule DB07783 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE 2.88 -4.1 3.20e-02 g/l 445.5136 115.17 127.7 48.16 10 4 3 13.54 3.53 0 4 1 true +small molecule DB07784 [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID 1.12 -2.9 6.04e-01 g/l 429.4232 142.11 106 42.89 6 6 3 3.47 -1.1 -1 4 1 true +small molecule DB07785 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE 2.08 -4 3.69e-02 g/l 339.3883 90.37 94.87 36.33 7 4 2 13.88 3.53 0 3 1 true +small molecule DB07786 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE 3.78 -4 4.36e-02 g/l 424.88 107.17 123.54 43.94 7 4 2 13.88 3.53 0 4 1 true +small molecule DB07787 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE 3.66 -4.2 2.49e-02 g/l 393.454 52.65 112.12 42.83 6 3 1 9.36 8.75 1 4 1 true +small molecule DB07788 (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE 1.75 -3 3.30e-01 g/l 362.3738 113.29 96.77 36.21 1 6 3 9.59 -3.3 0 2 1 true +small molecule DB07789 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea 3.17 -3.4 2.01e-01 g/l 494.454 158.04 123.71 45.79 8 9 5 8.4 5.57 0 4 1 true +small molecule DB07790 N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE 2.21 -3.5 1.37e-01 g/l 430.524 111.03 115.35 46.66 8 7 2 10.61 6.25 0 3 1 true +small molecule DB07791 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE 1.91 -3.2 2.51e-01 g/l 384.455 101.8 102.35 39.88 5 6 2 10.63 6.25 0 4 1 true +small molecule DB07792 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE 1.81 -4.8 7.12e-03 g/l 446.907 114.53 110.62 45.47 6 4 4 9.29 -2 0 4 1 true +small molecule DB07793 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE 0.82 -3.5 1.28e-01 g/l 402.855 104.86 104 40.5 4 4 2 11.4 1.45 0 4 1 true +small molecule DB07794 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE 2.97 -3.9 4.31e-02 g/l 327.3427 97.78 108.19 33.93 2 5 2 13.47 2.61 0 5 1 true +small molecule DB07795 3,7,3',4'-TETRAHYDROXYFLAVONE 2.03 -3.3 1.51e-01 g/l 286.2363 107.22 74.88 27.64 1 6 4 6.32 -3.9 -1 3 1 true +small molecule DB07796 (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE 0.35 -3.6 1.01e-01 g/l 407.4607 92.23 122.14 42.66 4 4 2 16.93 11.49 2 5 1 true +small molecule DB07797 N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA 3.14 -5.1 2.78e-03 g/l 354.83 59.07 93.51 35.46 6 3 2 10.88 3.68 0 2 1 true +small molecule DB07798 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE 1.02 -3.2 2.03e-01 g/l 340.337 58.2 73.84 29.7 5 3 2 9.69 7.21 1 2 1 true +small molecule DB07800 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE 3.58 -5.1 3.49e-03 g/l 480.923 108.47 128.05 48 5 5 2 6.22 0.48 -1 4 1 true +small molecule DB07801 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide 2.34 -4.5 1.48e-02 g/l 423.5114 124.69 122.96 46.11 12 6 4 9.87 5.08 0 3 1 true +small molecule DB07802 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE 3.64 -3.6 8.47e-02 g/l 333.961 46.53 63.04 24.13 0 2 1 6.34 -7.3 -1 2 1 true +small molecule DB07803 2-phenyl-1H-imidazole-4-carboxylic acid 1.83 -1.8 3.17e+00 g/l 188.1827 65.98 61 19.06 2 3 2 1.27 5.47 -1 2 1 true +small molecule DB07804 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE 0.79 -3.2 3.29e-01 g/l 488.969 137.59 123.49 47.62 5 7 2 7.1 -2.5 0 4 1 true +small molecule DB07805 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE 3.28 -4.6 6.85e-03 g/l 279.686 29.1 65.42 24.81 4 1 1 13.81 -3.8 0 1 1 true +small molecule DB07806 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 1.46 -4.9 5.32e-03 g/l 441.543 107.53 118.94 46.01 8 5 4 2.89 6.19 -1 3 1 true +small molecule DB07807 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL 0.85 -1.4 1.03e+01 g/l 265.348 63.93 74.76 30.05 5 4 3 13.51 8.69 1 2 1 true +small molecule DB07808 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid 1.22 -2.5 7.28e-01 g/l 241.1909 66.4 54.99 20.46 3 3 2 3.52 -4.5 -1 2 1 true +small molecule DB07809 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE 3.12 -4.8 5.61e-03 g/l 344.4097 91.86 116.31 36.75 6 5 3 19.32 11.48 1 3 1 true +small molecule DB07810 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE 2.23 -3.3 1.32e-01 g/l 274.2687 97.99 73.71 27.85 4 5 4 8 -3.6 0 2 1 true +small molecule DB07811 N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide 3.81 -4 3.33e-02 g/l 347.4103 68.02 112.93 39.53 4 3 1 15.4 -0.42 0 4 1 true +small molecule DB07812 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide 2.85 -5 3.25e-03 g/l 362.448 83.8 102.96 39.09 5 3 3 13.79 8.74 1 4 1 true +small molecule DB07813 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE 1.12 -3.6 9.42e-02 g/l 368.4296 104.53 103.01 39.47 5 4 3 12.49 7.84 1 3 1 true +small molecule DB07814 GIBBERELLIN A3 0.66 -2.2 1.95e+00 g/l 346.3744 104.06 86.42 34.81 1 5 3 4.16 -0.9 -1 5 1 true +small molecule DB07815 GIBBERELLIN A4 1.38 -2.4 1.19e+00 g/l 332.3909 83.83 84.08 34.67 1 4 2 4.29 -3 -1 5 1 true +small molecule DB07816 N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID 3.85 -4.7 7.28e-03 g/l 384.4305 97.51 112.15 41.16 6 6 3 2.97 9.49 0 3 1 true +small molecule DB07817 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea 1.78 -3.4 1.70e-01 g/l 444.531 107.53 117.39 45.7 4 6 2 10.1 6.42 0 4 1 true +small molecule DB07818 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE 2.49 -3.6 5.33e-02 g/l 232.063 49.33 56.26 21.34 2 2 2 9.55 -5.1 0 1 1 true +small molecule DB07819 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE 1.65 -3 1.95e-01 g/l 197.618 49.33 51.45 19.23 2 2 2 9.56 -5.1 0 1 1 true +small molecule DB07820 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL 3.13 -3.9 4.63e-02 g/l 330.4213 58.64 95.49 37.22 6 3 1 10.23 -3.9 0 2 1 true +small molecule DB07821 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE 1.42 -1.9 1.87e+00 g/l 164.1824 26.3 43 17.52 3 1 0 -6.6 0 0 1 true +small molecule DB07822 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE 1.42 -1.9 1.87e+00 g/l 164.1824 26.3 43 17.55 3 1 0 -6.6 0 0 1 true +small molecule DB07823 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid 0.56 -1.2 1.34e+01 g/l 237.2518 74.68 57 23.11 2 4 1 3.72 -6.1 -1 3 1 true +small molecule DB07824 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one -0.63 -2 1.81e+00 g/l 194.1939 86.8 62.83 18.8 2 5 2 4.65 0.65 -1 2 1 true +small molecule DB07825 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid 0.75 -2.2 1.43e+00 g/l 247.2466 74.68 63.42 25.17 3 4 1 3.63 -4.1 -1 2 1 true +small molecule DB07826 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide 4.41 -5.9 4.75e-04 g/l 365.81 55.4 102.26 36.77 6 3 1 12.58 -4.9 0 3 1 true +small molecule DB07827 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID 3.79 -5 4.13e-03 g/l 424.448 77.92 119.03 45.72 6 4 1 4.07 -7.4 -1 4 1 true +small molecule DB07829 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE 3.04 -3.4 8.89e-02 g/l 239.2477 41.57 67.71 23.52 2 2 1 14.96 4.28 0 3 1 true +small molecule DB07830 (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE 2.38 -3.5 1.13e-01 g/l 392.3717 64.79 95.12 37.48 4 4 1 8.86 1 4 1 true +small molecule DB07831 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE 4.06 -5.5 1.37e-03 g/l 429.4349 70.23 117.84 43.14 8 3 3 11.12 2.12 0 3 1 true +small molecule DB07832 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde 4.84 -5.3 1.73e-03 g/l 361.417 75.11 101.51 38.67 4 5 2 10.04 6.99 0 4 1 true +small molecule DB07833 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide 4.18 -3.9 5.51e-02 g/l 394.4253 91.81 127.96 42.51 4 4 1 11.04 -0.89 0 4 1 true +small molecule DB07834 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide 3.91 -4.1 2.88e-02 g/l 347.4103 68.02 112.62 40.15 5 3 1 14.91 -0.15 0 4 1 true +small molecule DB07835 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide 3.64 -5.8 6.15e-04 g/l 348.4382 58.2 103.34 40.4 6 2 2 14.78 -0.084 0 4 1 true +small molecule DB07836 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL 3.96 -4.8 6.63e-03 g/l 408.3907 74.22 92.3 40.76 18 4 1 1.9 -3.9 -1 0 1 true +small molecule DB07837 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid 5.39 -6.2 2.32e-04 g/l 378.4226 65.98 112.97 42.2 4 3 2 4.84 3.79 -1 5 1 true +small molecule DB07838 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE 3.64 -5.1 3.03e-03 g/l 372.418 86.36 103.03 36.63 4 4 1 6.1 -4.2 -1 3 1 true +small molecule DB07839 N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE 5.12 -4.1 3.34e-02 g/l 436.5466 88.42 126.11 50.03 10 5 3 8.8 5.46 0 4 1 true +small molecule DB07840 (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol 4.06 -4.9 4.52e-03 g/l 364.3449 54.71 101.36 35.38 3 4 1 7.06 0.92 0 4 1 true +small molecule DB07841 GERANYLGERANYL DIPHOSPHATE 3.57 -5 4.63e-03 g/l 450.4432 113.29 120.53 47.53 14 5 3 1.77 -2 0 0 +small molecule DB07842 (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid 3.87 -4.3 1.33e-02 g/l 270.323 46.53 77.36 29.37 6 3 1 4.06 -4.9 -1 2 1 true +small molecule DB07843 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE 1.02 -4.1 3.41e-02 g/l 471.978 96.02 112.03 46.15 4 5 1 8.61 -3.1 0 4 1 true +small molecule DB07844 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE 1.03 -4.2 3.22e-02 g/l 471.978 96.02 112.03 46.56 4 5 1 8.61 -3.1 0 4 1 true +small molecule DB07845 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide 3.32 -4.6 1.22e-02 g/l 484.503 152.09 125.76 47.97 8 8 4 12.1 5.92 0 4 1 true +small molecule DB07846 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE 2.42 -4.6 9.08e-03 g/l 381.4681 68.45 111.64 42.36 4 4 1 12.9 0.42 0 4 1 true +small molecule DB07847 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE 1.45 -3.7 9.78e-02 g/l 465.95 96.02 115.98 46.71 4 5 1 10.04 -3.1 0 4 1 true +small molecule DB07848 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE 0.9 -3.2 2.77e-01 g/l 454.928 111.81 109.87 44.84 4 5 2 9.62 -3.1 0 4 1 true +small molecule DB07849 S-NONYL-CYSTEINE 0.99 -4 2.63e-02 g/l 247.397 63.32 69.8 30.63 11 3 2 2.51 9.14 0 0 1 true +small molecule DB07850 (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid 1.31 -2.8 3.32e-01 g/l 227.283 73.72 58.6 23.14 2 3 3 4.51 -2.4 -1 2 1 true +small molecule DB07851 (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE 3.62 -3.8 5.67e-02 g/l 326.4326 47.72 98.35 37.38 4 4 1 9.64 1 3 1 true +small molecule DB07852 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID 2.19 -3.1 1.97e-01 g/l 272.087 68.01 64.56 24.95 2 4 1 2.78 -0.18 -1 2 1 true +small molecule DB07853 [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE 4.44 -4.3 1.93e-02 g/l 381.4332 102.64 116.81 42.45 5 6 2 10.41 3.56 0 5 1 true +small molecule DB07854 N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE 0.8 -3.9 2.99e-02 g/l 239.2758 66.49 69.6 25.99 3 4 2 10.3 9.44 1 3 1 true +small molecule DB07855 (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE 2.13 -3.9 3.88e-02 g/l 301.3452 80.48 89.11 32.64 3 4 2 10.25 8.94 1 4 1 true +small molecule DB07856 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE 3.74 -5.2 2.43e-03 g/l 389.881 66.49 121.64 41.73 3 4 2 10.43 9.8 1 5 1 true +small molecule DB07857 (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE 3.74 -5 3.14e-03 g/l 297.782 54.7 87.48 32.23 4 2 2 14.63 9.68 1 3 1 true +small molecule DB07858 (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE 3.74 -5 3.14e-03 g/l 297.782 54.7 87.48 32.22 4 2 2 14.63 9.68 1 3 1 true +small molecule DB07859 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE 4.46 -5.6 8.43e-04 g/l 337.846 40.71 110.17 37.02 3 2 2 14.63 10.02 1 4 1 true +small molecule DB07860 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE 3.74 -4.2 1.63e-02 g/l 231.721 26.02 68.66 25.29 3 1 1 9.7 1 2 1 true +small molecule DB07861 (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide 3.14 -6 4.31e-04 g/l 420.481 95.5 114.8 43.4 5 4 3 8.69 -5.5 0 4 1 true +small molecule DB07862 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE 3.23 -3.2 1.67e-01 g/l 269.3449 82.75 82.66 30.23 3 4 2 16.77 5.98 0 3 1 true +small molecule DB07863 2-chloro-5-nitro-N-phenylbenzamide 3.39 -4.7 5.01e-03 g/l 276.675 74.92 73.72 26.14 3 3 1 11.31 -4.3 0 2 1 true +small molecule DB07864 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE 3.6 -4.5 8.62e-03 g/l 285.3128 38.33 79.78 29.68 4 2 1 12.88 -1.6 0 3 1 true +small molecule DB07865 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one 0.22 -2.2 1.05e+00 g/l 179.1793 83.56 51.11 17.15 2 5 2 4.58 -0.73 -1 2 1 true +small molecule DB07866 (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one 4.63 -4 2.72e-02 g/l 282.445 41.46 80.84 32.76 3 3 1 0.3 0 2 1 true +small molecule DB07867 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE 5.18 -4.8 5.59e-03 g/l 319.826 38.33 91.3 34.92 4 2 1 12.8 -1.2 0 3 1 true +small molecule DB07868 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE 6.18 -5.1 2.81e-03 g/l 335.891 29.1 97.43 37.11 4 1 1 13.22 -0.97 0 3 1 +small molecule DB07869 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE 3.75 -4 3.74e-02 g/l 351.891 46.17 98.87 37.56 4 2 1 13.21 -0.99 0 3 1 true +small molecule DB07870 (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}PHENOXY)PROPANOIC ACID 3.83 -4.5 1.04e-02 g/l 361.7 68.65 78.28 30.63 6 4 1 2.78 -0.8 -1 2 1 true +small molecule DB07871 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE 5.01 -4.7 6.93e-03 g/l 319.826 38.33 91.25 34.64 3 2 1 12.78 -1.2 0 3 1 true +small molecule DB07872 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide 3.41 -5.4 1.95e-03 g/l 474.936 81.75 122.71 45.78 6 4 2 11.57 5.25 0 4 1 true +small molecule DB07873 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID) 1.57 -2 3.11e+00 g/l 346.294 135.29 80.6 34.83 12 7 5 0.69 -5.2 -2 0 1 true +small molecule DB07874 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one 3.03 -4.3 1.67e-02 g/l 323.3889 67.92 93.34 36.02 3 4 1 18.23 6.58 0 3 1 true +small molecule DB07875 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide 2.44 -5.2 3.12e-03 g/l 490.935 101.98 123.81 47.88 6 5 3 11.57 4.78 0 4 1 true +small molecule DB07876 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE 0.58 -3.1 2.32e-01 g/l 319.422 62.3 87.38 33.43 1 4 1 8.2 1 3 1 true +small molecule DB07877 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE 2.49 -4 4.43e-02 g/l 465.367 100.11 113.8 44.11 7 7 2 18.4 10.55 1 4 1 true +small molecule DB07878 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE 3.8 -4.5 1.25e-02 g/l 368.4726 76.88 118.56 41.17 8 4 1 13.99 0.17 0 2 1 true +small molecule DB07879 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide 1.72 -3 3.46e-01 g/l 368.41 87.46 97.28 38.73 3 4 2 8.93 5.69 0 4 1 true +small molecule DB07880 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID 3.67 -3.5 8.41e-02 g/l 242.2301 82.25 69.61 24.4 3 5 2 3.36 0.25 -1 2 1 true +small molecule DB07881 N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE 1.88 -5.3 2.50e-03 g/l 476.4593 142.03 121.4 48.57 14 6 4 1.24 -1.2 -2 2 1 true +small molecule DB07882 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID 1.58 -4.7 9.89e-03 g/l 459.5353 134.91 123.51 49.52 8 6 3 4.11 -0.42 -1 4 1 true +small molecule DB07883 (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE 3.56 -5 3.23e-03 g/l 291.3868 43.09 88.06 32.19 3 2 1 7.94 1 4 1 true +small molecule DB07884 ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE 1.97 -2.2 1.62e+00 g/l 280.2948 58.64 72.37 27.61 3 3 1 12.28 -3.3 0 2 1 true +small molecule DB07885 (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE 2.26 -4.5 1.01e-02 g/l 340.461 50.8 94.46 35.61 5 3 1 8.16 -2.6 0 2 1 true +small molecule DB07886 (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione 1.79 -3.3 1.99e-01 g/l 362.4599 94.83 97.4 39.55 2 5 3 12.58 -2.8 0 4 1 true +small molecule DB07887 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE 0 -2.7 5.34e-01 g/l 249.074 100.59 72.75 27.36 4 6 4 14.65 11.83 1 2 1 true +small molecule DB07888 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER 1.22 -2.8 3.89e-01 g/l 235.2359 68.12 60.11 24.04 4 4 1 8.96 3.89 0 2 1 true +small molecule DB07889 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL 3.09 -4.1 3.30e-02 g/l 418.4915 87.81 120.71 45.99 8 7 2 13.54 8.7 1 4 1 true +small molecule DB07890 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID 1.24 -2.3 1.44e+00 g/l 260.247 77.76 66.12 25.21 5 4 3 3.62 -5.8 -1 1 1 true +small molecule DB07891 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid 3.82 -4.9 4.80e-03 g/l 372.4547 83.83 99.95 41.84 5 4 2 4.31 -5.4 -1 4 1 true +small molecule DB07892 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE 1.09 -2.8 4.87e-01 g/l 308.353 78.87 89.35 30.59 6 4 2 9.89 -2.7 0 2 1 true +small molecule DB07893 PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE 1.46 -2.7 6.71e-01 g/l 343.312 112.93 83.51 33.84 10 5 3 1.52 -1.6 -2 1 1 true +small molecule DB07894 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID 1.32 -2.8 4.06e-01 g/l 278.237 77.76 66.34 25.29 5 4 3 3.62 -6.1 -1 1 1 true +small molecule DB07895 ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID 3.35 -3.5 1.09e-01 g/l 308.3939 77.76 83.11 35.61 11 4 3 1.3 -3.9 -1 0 1 true +small molecule DB07896 (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid 0.86 -1.3 7.69e+00 g/l 168.1467 77.76 40.68 15.63 2 4 3 3.3 -4.1 -1 1 1 true +small molecule DB07897 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE 0.96 -1.5 6.03e+00 g/l 175.2685 52.49 50 22.08 9 3 3 14.6 9.5 1 0 1 true +small molecule DB07898 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE -0.11 -3.3 1.65e-01 g/l 330.2687 142.75 71.52 31.58 12 7 4 8.8 -5.2 0 0 1 true +small molecule DB07899 (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE 1.28 -3.9 3.74e-02 g/l 324.803 75.27 84.86 33.75 8 3 2 12 -1.4 0 1 1 true +small molecule DB07900 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE -0.18 -0.65 4.19e+01 g/l 189.209 86.63 45.86 18.93 5 4 3 8.61 -3.8 0 0 1 true +small molecule DB07901 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE 4.46 -4.6 8.31e-03 g/l 324.807 50.7 104.88 35.32 5 4 1 17.94 4.1 0 3 1 true +small molecule DB07902 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE 2.34 -4.1 2.42e-02 g/l 320.367 93.21 84.04 32.61 5 5 2 8.21 0.16 0 2 1 true +small molecule DB07903 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE 1.81 -4.2 1.92e-02 g/l 304.367 83.98 82.31 31.42 4 4 2 8.25 0.2 0 2 1 true +small molecule DB07905 (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione 0.95 -2.3 1.86e+00 g/l 378.3732 125.82 94.98 37.57 1 7 3 9.47 -3.3 0 3 1 true +small molecule DB07906 [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL 0.43 -2 1.97e+00 g/l 208.2139 78.08 55.9 20.68 2 4 2 15.11 8.38 1 2 1 true +small molecule DB07907 (2S)-2-HYDROXYOCTANOIC ACID 1.8 -1.2 1.12e+01 g/l 160.2108 57.53 41.77 18.19 6 3 2 4.42 -3.8 -1 0 1 true +small molecule DB07908 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN 1.35 -2.5 6.52e-01 g/l 220.2213 66.76 58.7 22.47 2 3 2 7.77 -2.4 0 2 1 true +small molecule DB07909 (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL 3.3 -5.1 2.98e-03 g/l 381.4648 86.63 108 43.82 7 4 3 4.14 -0.49 -1 3 1 true +small molecule DB07910 PHENYLALANINDIOL 0.01 -1.1 1.30e+01 g/l 167.205 66.48 46.28 17.98 3 3 3 11.85 8.8 1 1 1 true +small molecule DB07911 (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE 1.74 -3.1 1.95e-01 g/l 217.1975 74.27 69.23 21.22 5 4 0 2.92 -7.5 -1 1 1 true +small molecule DB07912 2-OXOHEPTYLPHOSPHONIC ACID 0.49 -1.2 1.16e+01 g/l 194.1654 74.6 45.61 18.66 6 4 2 1.68 -7.6 -1 0 1 true +small molecule DB07913 HOMOPHENYLALANINYLMETHANE 1.16 -2.7 3.92e-01 g/l 177.2429 43.09 53.27 20.31 4 2 1 17.62 7.98 1 1 1 true +small molecule DB07914 (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID 1.63 -2.8 3.59e-01 g/l 218.2054 74.6 60.71 21.7 4 4 2 3.48 -6.1 -1 1 1 true +small molecule DB07915 (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID 1.63 -2.8 3.59e-01 g/l 218.2054 74.6 60.71 21.71 4 4 2 3.48 -6.1 -1 1 1 true +small molecule DB07916 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID 2.39 -5.1 4.18e-03 g/l 483.537 145.69 124.27 49.96 12 7 4 4.65 0.86 -1 3 1 true +small molecule DB07917 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE 3.37 -4 4.22e-02 g/l 377.4827 66.93 113.01 41.17 8 5 1 4.87 8.97 0 4 1 true +small molecule DB07918 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE 2.56 -4.4 1.00e-02 g/l 259.3434 45.69 78.51 30.46 6 2 1 7.88 1.22 0 2 1 true +small molecule DB07919 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE 3.05 -3.5 6.13e-02 g/l 212.2472 37.91 62.37 23.45 1 2 1 13.54 6.15 0 3 1 true +small molecule DB07920 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide 1.94 -4.4 1.21e-02 g/l 304.321 92.67 76 29.67 4 4 1 10.16 0 2 1 true +small molecule DB07921 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide 0.51 -2.9 3.10e-01 g/l 246.216 92.67 51.08 20.3 3 4 1 9.73 0 1 1 true +small molecule DB07922 N-oxo-2-(phenylsulfonylamino)ethanamide 0.16 -2.4 9.05e-01 g/l 228.225 92.67 50.86 20.33 3 4 1 10.15 0 1 1 true +small molecule DB07923 octyl alpha-L-altropyranoside 1.13 -1.3 1.60e+01 g/l 292.3685 99.38 72.95 32.57 9 6 4 12.21 -3 0 1 1 true +small molecule DB07924 octyl beta-D-galactopyranoside 1.13 -1.3 1.60e+01 g/l 292.3685 99.38 72.95 32.27 9 6 4 12.21 -3 0 1 1 true +small molecule DB07925 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID 0.74 -1.3 1.54e+01 g/l 278.262 94.83 67.22 25.79 6 5 3 1.81 -6.2 -1 1 1 true +small molecule DB07926 N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE 0.94 -3.7 7.17e-02 g/l 379.4507 116.76 100.55 40.17 10 5 4 8.9 -0.71 0 1 1 true +small molecule DB07927 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID 1.67 -3.3 1.87e-01 g/l 343.332 141 76.27 30.73 4 7 4 3.04 -6.2 -3 2 1 true +small molecule DB07928 N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE 2.07 -2.4 8.33e-01 g/l 227.3 55.4 60.49 25.92 7 2 1 12.71 -0.47 0 1 1 true +small molecule DB07929 N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE 3.53 -4.6 1.02e-02 g/l 396.4794 67.87 113.46 44.02 4 4 1 14 -3 0 3 1 true +small molecule DB07930 (3R)-3-HYDROXYDODECANOIC ACID 3.63 -2.8 3.45e-01 g/l 216.3172 57.53 60.2 26.59 10 3 2 4.67 -2.8 -1 0 1 true +small molecule DB07931 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol 4.98 -4.3 1.39e-02 g/l 270.3661 40.46 82.66 31.31 5 2 2 9.93 -5.4 0 2 1 +small molecule DB07932 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate 2.64 -4.6 9.42e-03 g/l 394.3741 102.29 103.3 40.03 6 5 2 8.91 -4.3 0 4 1 true +small molecule DB07933 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL 3.85 -4.2 1.62e-02 g/l 282.3337 49.69 80.5 30.27 1 3 2 9.35 -4.9 0 4 1 true +small molecule DB07934 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE -0.21 -3.7 9.23e-02 g/l 466.617 121.75 124.87 51.56 9 5 4 9.73 8.78 1 3 1 true +small molecule DB07935 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile 3.14 -4.3 1.58e-02 g/l 292.2673 85.49 78.57 27.81 2 3 1 14.33 2.41 0 3 1 true +small molecule DB07936 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine 3.23 -3.7 9.62e-02 g/l 451.5397 79.18 126.93 50.13 6 6 1 12.76 8.81 1 4 1 true +small molecule DB07937 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine 3.67 -3.9 6.16e-02 g/l 446.4935 77.33 119.41 47.26 10 7 1 16.53 6.39 0 4 1 true +small molecule DB07938 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman-5-yl]methyl]pyrimidine-2,4-diamine 2.35 -3.4 1.40e-01 g/l 356.4189 105.51 101.03 38.11 5 7 2 17.33 7.16 1 4 1 true +small molecule DB07939 N-(3-MERCAPTOPROPANOYL)-D-ALANINE 0.35 -1.7 3.75e+00 g/l 177.221 66.4 42.37 17.56 4 3 3 3.95 -1.8 -1 0 1 true +small molecule DB07940 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE 5.91 -5.8 5.87e-04 g/l 414.2827 24.92 105.21 39.44 3 2 1 8.87 1 4 1 +small molecule DB07941 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide 4.21 -5.2 3.21e-03 g/l 477.299 58.64 116.85 43.79 4 3 1 14.79 -0.94 0 3 1 true +small molecule DB07942 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine 3.37 -4 2.60e-02 g/l 257.2382 41.57 68.94 23.64 2 2 1 14.98 1.69 0 3 1 true +small molecule DB07943 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol 2.28 -3.8 6.68e-02 g/l 397.858 95 107.28 41.38 4 5 2 12.44 1.54 0 4 1 true +small molecule DB07944 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE 1.09 -5.9 5.72e-04 g/l 384.472 81.57 107.78 41.99 7 4 3 7.68 8.85 1 3 1 true +small molecule DB07945 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid 3.66 -5 3.25e-03 g/l 362.4217 85.32 105.1 39.39 4 3 2 3.09 -0.96 -1 4 1 true +small molecule DB07946 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide 2.9 -4.5 1.58e-02 g/l 443.851 112.26 129.21 41.33 10 6 5 12.46 9.81 1 2 1 true +small molecule DB07947 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE 2.09 -5 3.72e-03 g/l 419.925 80.32 110.59 44.08 9 5 2 10.05 8.42 1 3 1 true +small molecule DB07949 ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID 2.6 -3.9 4.42e-02 g/l 335.3135 100.68 94.04 34.43 3 7 1 3.47 1.97 -1 4 1 true +small molecule DB07950 1H-INDOL-3-YLACETIC ACID 1.87 -2.1 1.38e+00 g/l 175.184 53.09 48.45 17.8 2 2 2 4.66 -1 2 1 true +small molecule DB07951 N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID 1.04 -3.1 2.28e-01 g/l 290.2714 119.49 71.78 27.57 6 5 4 3.74 -2.7 -2 2 1 true +small molecule DB07952 N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID 1.15 -2.8 3.64e-01 g/l 232.2353 82.19 61.26 23.06 4 3 3 4.04 -2.8 -1 2 1 true +small molecule DB07953 N-[1H-INDOL-3-YL-ACETYL]VALINE ACID 2.09 -3 2.49e-01 g/l 274.315 82.19 74.75 29.05 5 3 3 4.15 -2.1 -1 2 1 true +small molecule DB07954 3-ISOBUTYL-1-METHYLXANTHINE 0.84 -1.6 5.44e+00 g/l 222.2438 69.3 57.37 22.52 2 3 1 11.41 2.42 0 2 1 true +small molecule DB07955 (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE 1.82 -3.4 1.19e-01 g/l 286.122 69.39 65.75 24.82 6 3 1 3.14 0 1 1 true +small molecule DB07956 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER 3.15 -4.4 1.34e-02 g/l 354.829 84.5 94.03 35.67 7 3 2 11.96 -6.2 0 1 1 true +small molecule DB07957 METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE 1.02 -2.5 8.12e-01 g/l 267.2347 115.92 64.58 25.19 6 5 2 4.39 3.05 -1 1 1 true +small molecule DB07958 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID 1.77 -3.7 5.02e-02 g/l 274.315 96.18 75.7 29.83 6 3 3 4.6 -3.2 -1 2 1 true +small molecule DB07959 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE 3.13 -3.2 1.37e-01 g/l 234.256 57.36 79.71 25.35 1 2 2 10.11 3.94 0 4 1 true +small molecule DB07960 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID 0.45 -1.1 2.32e+01 g/l 273.2824 105.09 65.75 27.53 5 6 3 3.76 -0.8 -1 1 1 true +small molecule DB07961 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA 4.41 -4.8 5.34e-03 g/l 363.264 71.7 109.68 36.01 3 2 3 9.33 5.64 0 2 1 true +small molecule DB07962 METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE 3.39 -4.6 1.10e-02 g/l 461.1986 75.63 96.5 38.03 6 3 2 6.83 -1.5 -1 2 1 true +small molecule DB07963 N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE 3.39 -4.1 3.31e-02 g/l 447.1721 86.63 91.73 35.74 5 4 3 3.04 -1.5 -2 2 1 true +small molecule DB07964 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE 2.18 -4.4 1.68e-02 g/l 398.497 95.94 101.33 40.54 5 5 2 8.7 -4.9 0 2 1 true +small molecule DB07965 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE 2.18 -2.9 4.94e-01 g/l 368.4792 85.9 107.46 41.42 5 7 1 16.53 8.33 1 4 1 true +small molecule DB07966 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile 4.91 -4.3 2.11e-02 g/l 381.4332 102.31 112.66 42.16 6 6 3 12 4.32 0 5 1 true +small molecule DB07967 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE 3.5 -3.3 2.08e-01 g/l 428.4897 106.47 120.35 46.83 8 7 1 12.69 6.79 0 5 1 true +small molecule DB07968 N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA 3.53 -4.5 1.13e-02 g/l 338.718 87.66 83.3 31.12 3 4 3 7.19 -4.9 0 2 1 true +small molecule DB07969 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol 3.53 -3.5 1.13e-01 g/l 388.3863 52.49 101.33 37.84 3 5 1 9.75 7.48 1 4 1 true +small molecule DB07970 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide 3.29 -5.3 2.28e-03 g/l 414.3805 97.11 108.01 38.81 6 4 3 11.55 3.87 0 3 1 true +small molecule DB07971 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE 3.12 -5 4.08e-03 g/l 361.417 89.42 106.07 38.57 3 4 2 3.83 0 4 1 true +small molecule DB07972 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE 2.84 -3 2.08e-01 g/l 223.2731 43.84 79.7 24.96 1 2 1 6.77 0 3 1 true +small molecule DB07973 N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE 4.54 -5 4.17e-03 g/l 405.5325 46.5 121.59 46.61 6 3 1 15.96 9.15 1 4 1 true +small molecule DB07974 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE 4.49 -4.8 6.97e-03 g/l 452.976 66.37 129.68 48.6 6 3 2 13.29 9.15 1 4 1 true +small molecule DB07975 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID 4.48 -5 4.40e-03 g/l 427.3215 75.63 93.04 37.06 6 4 2 3.05 -1.5 -1 3 1 +small molecule DB07976 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID 3.77 -5.3 1.85e-03 g/l 371.382 75.63 97.55 36.96 5 4 2 3.17 -4.5 -1 3 1 true +small molecule DB07977 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID 4.73 -5.5 1.58e-03 g/l 443.344 75.63 94.38 37.46 6 4 2 3.17 -4.8 -1 3 1 +small molecule DB07978 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID 4.97 -4.5 1.43e-02 g/l 461.2865 75.63 94.59 36.66 6 4 2 2.56 -1.6 -1 3 1 +small molecule DB07979 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID 0.69 -2.6 5.33e-01 g/l 195.1721 101.61 59.15 18.15 3 5 4 3.62 2.6 -1 1 1 true +small molecule DB07980 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine 0.65 -2.9 3.46e-01 g/l 255.661 86.34 63.55 23.28 3 6 1 2.5 0 2 1 true +small molecule DB07981 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE 3.93 -5.1 3.71e-03 g/l 428.909 80.56 116.76 45.66 7 4 2 14.63 -1.4 0 3 1 true +small molecule DB07982 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol 2.73 -3 4.01e-01 g/l 435.5221 99.41 123.71 47.99 6 7 2 13.58 6.26 0 4 1 true +small molecule DB07983 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID 4.32 -4.9 5.12e-03 g/l 449.2391 68.53 103.37 40.05 4 4 1 3.84 -2.3 -1 3 1 true +small molecule DB07984 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE 3.93 -5.1 3.71e-03 g/l 428.909 80.56 116.76 45.53 7 4 2 14.63 -1.4 0 3 1 true +small molecule DB07985 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE 2.12 -4.2 1.97e-02 g/l 352.4302 126.04 123.93 38.81 9 5 4 11.95 2 2 1 true +small molecule DB07986 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID 2.14 -4.5 1.27e-02 g/l 374.454 86.71 100.41 40.03 5 5 2 2.61 3.24 -1 3 1 true +small molecule DB07987 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER 3.56 -5.1 3.06e-03 g/l 414.501 93.21 111.23 42.23 8 4 3 6.8 -1.4 -1 3 1 true +small molecule DB07988 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE 2.78 -4.5 1.26e-02 g/l 427.373 96.01 89.78 34.27 5 4 4 6.45 -1.4 -1 2 1 true +small molecule DB07989 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER 0.48 -1.1 1.70e+01 g/l 203.2356 66.84 50.15 21.09 5 3 1 7.68 -6 0 0 1 true +small molecule DB07990 (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE 2.24 -2.5 8.22e-01 g/l 262.67 35.53 64.73 25.61 6 2 0 -4.9 0 1 1 true +small molecule DB07991 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE 5.09 -6.1 3.22e-04 g/l 398.4968 65.12 120.55 44.86 7 2 3 9.51 -1.7 0 4 1 +small molecule DB07992 3-SULFOOXY-1H-INDOLE -0.48 -2.4 7.87e-01 g/l 213.21 79.39 49.12 19.38 2 3 2 -1.8 -1 2 1 true +small molecule DB07993 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE 3.93 -5.2 1.97e-03 g/l 314.3837 66.73 99.94 35.81 4 3 3 16.29 7.12 1 4 1 true +small molecule DB07994 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE 4.71 -5.7 8.65e-04 g/l 421.4937 88.85 128.34 47.19 7 5 3 16.3 7.1 1 5 1 true +small molecule DB07995 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE 2.7 -5.6 1.18e-03 g/l 446.361 71.09 112.68 43.91 7 4 2 10.04 8.1 1 3 1 true +small molecule DB07996 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE 0.27 -2.6 7.09e-01 g/l 291.369 62.3 77.48 30.16 1 4 1 7.33 1 3 1 true +small molecule DB07997 N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE 0 -2.6 6.14e-01 g/l 265.331 71.09 70.13 27.34 4 4 2 10.07 8.92 1 2 1 true +small molecule DB07999 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID 0.69 -3.6 9.25e-02 g/l 393.325 155.35 87.94 35.36 6 8 2 2.5 -7 -2 3 1 true +small molecule DB08000 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE 0.69 -3.3 1.62e-01 g/l 335.289 129.05 77.08 30.06 3 7 2 1.8 -2 3 1 true +small molecule DB08001 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID 3.65 -3.8 6.62e-02 g/l 425.3882 139.32 111.61 42.57 9 7 3 3.86 -3.2 -1 3 1 true +small molecule DB08003 ISOTHIAZOLIDINONE ANALOG 0.46 -4 4.31e-02 g/l 486.541 164.53 122.54 48.93 9 6 4 3.96 -1.4 -1 3 1 true +small molecule DB08004 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol 2.21 -3.5 8.90e-02 g/l 311.3815 88.47 103.7 33.53 5 5 3 15.1 4.38 0 3 1 true +small molecule DB08005 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide 3.83 -4.3 1.85e-02 g/l 398.889 85.94 111.56 42.82 4 4 3 14.16 2.68 0 4 1 true +small molecule DB08006 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 4.3 -5 2.96e-03 g/l 325.3666 55.11 108.84 35.93 2 4 1 18.44 0.33 0 5 1 true +small molecule DB08007 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID -0.25 -2.3 1.08e+00 g/l 238.2399 98.66 59.67 23.78 5 4 4 3.67 -2.1 -1 1 1 true +small molecule DB08008 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine 2.8 -3.5 8.43e-02 g/l 293.2472 55.11 81.91 26.3 3 4 1 18.54 0.33 0 3 1 true +small molecule DB08009 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE 3.64 -4.3 2.20e-02 g/l 414.928 77.23 120.85 46.59 7 3 3 11.27 9.04 1 3 1 true +small molecule DB08010 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime 3.66 -5 3.88e-03 g/l 430.4278 71.36 118.57 43.7 4 5 1 5.66 -3.7 -1 5 1 true +small molecule DB08011 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime 1.62 -3.9 4.46e-02 g/l 346.285 71.36 83.33 31.01 2 5 1 5.64 -3.8 -1 4 1 true +small molecule DB08012 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE 4.49 -3.7 6.82e-02 g/l 369.4574 64.55 107.35 42.26 8 5 0 4.41 0 3 1 true +small molecule DB08013 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE 4.73 -4 3.80e-02 g/l 383.484 64.55 111.95 44.57 9 5 0 4.41 0 3 1 true +small molecule DB08014 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE 5.05 -4.3 2.03e-02 g/l 397.5105 64.55 116.55 46.58 10 5 0 4.41 0 3 1 true +small molecule DB08015 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime 3.09 -4.4 1.46e-02 g/l 404.3905 71.36 108.25 40.98 3 5 1 5.65 -3.9 -1 5 1 true +small molecule DB08016 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE -0.58 -2.3 1.39e+00 g/l 298.617 124.96 71.78 25.21 6 5 4 1.81 -5 -2 1 1 true +small molecule DB08017 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE 2.91 -2.8 4.88e-01 g/l 284.3562 41.49 86.87 31.96 3 5 0 3.44 0 3 1 true +small molecule DB08018 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE 1.44 -4.7 7.39e-03 g/l 373.923 75 108.71 42.49 8 5 4 10.19 2 3 1 true +small molecule DB08019 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine 1.44 -4.7 7.59e-03 g/l 373.923 75 108.71 42.89 8 5 4 10.19 2 3 1 true +small molecule DB08020 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL 3.73 -4.4 1.28e-02 g/l 326.3863 58.92 92.06 35.48 3 4 2 9.31 -4.1 0 4 1 true +small molecule DB08021 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide 3.5 -3.8 6.88e-02 g/l 422.703 48.72 104.25 39.19 4 3 1 9.56 5.95 0 3 1 true +small molecule DB08022 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile 3.5 -4.5 1.34e-02 g/l 372.446 87.38 105.21 39.1 6 6 1 8.14 5.5 0 4 1 true +small molecule DB08023 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine 4.16 -3.7 5.60e-02 g/l 307.3928 46.32 92.63 34.85 3 4 0 5.54 0 4 1 true +small molecule DB08024 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE 1.69 -3.7 6.66e-02 g/l 323.432 72.35 97.03 37.68 5 3 2 9.2 2 3 1 true +small molecule DB08025 N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE 4.4 -5.1 3.34e-03 g/l 420.4793 76.14 118.7 46.01 6 5 2 12 5.21 0 4 1 true +small molecule DB08026 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide 1.83 -4.2 2.06e-02 g/l 365.4322 87.45 105.64 39.54 5 6 2 14.82 7.08 1 4 1 true +small molecule DB08027 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea 3.48 -4.2 2.23e-02 g/l 381.92 57.51 107.09 41.01 8 2 2 13.65 8.08 1 2 1 true +small molecule DB08028 BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE 2.81 -4.2 1.63e-02 g/l 279.788 36.75 89.18 30.16 4 3 1 19.16 4.16 0 2 1 true +small molecule DB08029 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide 0.84 -3.7 7.27e-02 g/l 350.39 106.94 89.11 34.96 6 5 3 8.74 -2.6 0 2 1 true +small molecule DB08030 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide 2.2 -4.4 1.20e-02 g/l 282.294 82.35 77.75 29.9 5 4 2 8.88 -4.8 0 2 1 true +small molecule DB08031 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE 5.17 -5.7 9.43e-04 g/l 446.5381 80.56 127.01 49.9 4 4 2 3.79 -1.2 -1 5 1 +small molecule DB08032 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE 3.9 -3.9 4.96e-02 g/l 362.509 49.41 100.54 39.35 5 2 1 7.9 -0.44 0 3 1 +small molecule DB08033 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE 4.01 -4.2 2.68e-02 g/l 376.536 49.41 105.08 41.47 5 2 1 7.9 -0.44 0 3 1 +small molecule DB08034 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE 3.96 -4.4 1.36e-02 g/l 336.3413 91.15 95.11 35.06 4 5 3 8.33 0.89 0 3 1 true +small molecule DB08035 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE 3.52 -4 3.10e-02 g/l 309.4087 69.62 106.12 34.99 3 4 1 19.98 6.39 0 3 1 true +small molecule DB08036 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one 3.57 -4.8 5.28e-03 g/l 311.3367 60.68 93.42 34.42 0 1 3 13.29 -1.5 0 6 1 true +small molecule DB08037 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide 3.4 -3.8 8.02e-02 g/l 459.5039 47.02 121.21 46.17 4 3 1 14.61 6.98 0 4 1 true +small molecule DB08038 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide 0.57 -2.4 1.34e+00 g/l 307.388 104.45 84.26 33.09 7 4 4 12.78 8.09 1 1 1 true +small molecule DB08039 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE 2.63 -3.5 1.07e-01 g/l 371.453 82.27 103.83 40.55 2 3 2 10.72 -2.1 0 4 1 true +small molecule DB08040 N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine 0.3 -2.8 4.33e-01 g/l 294.3031 115.73 73.69 29 7 5 4 3.8 -1.6 -1 1 1 true +small molecule DB08041 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID 1.78 -3.3 1.78e-01 g/l 329.3472 95.86 86.76 33.7 8 4 3 3.75 -4.1 -1 2 1 true +small molecule DB08042 N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine 4.05 -4.1 3.40e-02 g/l 420.4644 97.42 118.85 43.78 7 8 2 13.15 5.06 0 4 1 true +small molecule DB08043 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA 3.95 -5.1 3.11e-03 g/l 373.3286 63.25 96.11 33.38 5 2 2 11.54 5.95 0 3 1 true +small molecule DB08044 (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE 2.29 -4.5 1.41e-02 g/l 445.3616 77.04 100.37 38.82 3 4 1 9.64 1 4 1 true +small molecule DB08045 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL 2.8 -3.9 4.53e-02 g/l 359.807 104.39 97.94 36.56 6 5 4 7.86 10.02 1 3 1 true +small molecule DB08046 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide 1.27 -3.8 5.28e-02 g/l 338.766 109.49 81.3 31.09 2 4 3 8.58 -2.6 0 3 1 true +small molecule DB08047 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol 4.09 -4.6 8.29e-03 g/l 334.2925 58.28 95.15 30.81 4 3 2 8.41 0.71 0 3 1 true +small molecule DB08048 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL 1.88 -2.5 6.93e-01 g/l 242.2301 89.37 66.78 24.24 1 4 4 8.38 1.06 0 3 1 true +small molecule DB08049 7,8-dihydroxy-4-phenyl-2H-chromen-2-one 3.15 -3.5 8.29e-02 g/l 254.2375 66.76 79.06 25.36 1 3 2 7.93 -4.7 0 3 1 true +small molecule DB08050 5-PHENYL-2-KETO-VALERIC ACID 2 -3 1.80e-01 g/l 192.2112 54.37 51.91 19.97 5 3 1 3.56 -9.7 -1 1 1 true +small molecule DB08051 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE 2.33 -4.2 2.36e-02 g/l 419.4401 66.64 107.68 40.76 5 3 1 8.48 1 3 1 true +small molecule DB08052 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 2.35 -3.6 8.14e-02 g/l 319.3638 98.3 102.98 34.55 2 5 2 14.95 6.57 0 5 1 true +small molecule DB08053 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 2.73 -3.3 1.61e-01 g/l 325.3651 88.08 102.42 35.03 4 6 1 19.7 6.58 0 4 1 true +small molecule DB08054 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 2.58 -3.7 6.16e-02 g/l 304.3491 82.51 100.77 33.07 2 5 1 19.7 6.59 0 4 1 true +small molecule DB08055 N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine 3.4 320.776 42.22 92.8 33.52 3 3 1 13.8 6.74 0 4 1 true +small molecule DB08056 N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine 3.96 -4.9 4.03e-03 g/l 314.3837 42.22 98.08 35.29 3 3 1 15.9 6.74 0 4 1 true +small molecule DB08057 N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine 3.79 -4.8 6.57e-03 g/l 406.911 57.49 118.38 44.48 3 5 2 14.82 8.96 2 5 1 true +small molecule DB08058 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one 1.69 -3.8 5.85e-02 g/l 380.4154 73.8 105.43 37.69 3 4 2 11.06 8.62 1 4 1 true +small molecule DB08059 (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE 2.31 -3.5 1.21e-01 g/l 428.4319 109.11 106.86 42.99 4 5 0 19.67 -4.1 0 5 1 true +small molecule DB08060 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID 0.69 -2.3 9.49e-01 g/l 193.1992 80.39 52.05 19.58 4 4 2 4.27 2.4 -1 1 1 true +small molecule DB08061 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE 3.16 -3.8 4.16e-02 g/l 261.75 40.71 74.69 28.99 2 2 2 14.67 10.09 1 3 1 true +small molecule DB08062 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE 2.53 -2.9 2.58e-01 g/l 225.698 41.57 71.37 22.66 2 2 1 8.42 1.74 0 2 1 true +small molecule DB08063 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE 4.03 -5.4 1.38e-03 g/l 384.4272 58.64 113.73 41.64 6 4 1 11.72 -4.1 0 4 1 true +small molecule DB08064 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA 4.42 -4.7 7.41e-03 g/l 399.874 91.93 111.01 41.11 6 4 3 11.57 4.78 0 3 1 true +small molecule DB08065 2-(1H-pyrazol-3-yl)-1H-benzimidazole 1.64 -1.3 1.02e+01 g/l 184.1973 57.36 63.39 19.49 1 2 2 10.24 4.03 0 3 1 true +small molecule DB08066 N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE 3.15 -3.9 3.86e-02 g/l 303.318 86.46 98.92 32.01 3 3 3 9.92 3.82 0 4 1 true +small molecule DB08067 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM 0.95 -4.6 1.11e-02 g/l 382.4396 112.16 127.67 41.54 5 4 5 9.82 6.91 0 5 1 true +small molecule DB08068 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- 3.07 -3.9 5.19e-02 g/l 445.914 63.69 118.97 44.9 6 5 1 14.17 7.43 1 4 1 true +small molecule DB08069 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE 1.93 -2.8 2.96e-01 g/l 206.267 53.65 61.35 21.47 1 2 2 7.5 3.33 0 2 1 true +small molecule DB08070 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE 1.88 -2.1 1.66e+00 g/l 201.2676 54.7 62.7 23.16 3 2 2 15.44 9.77 1 2 1 true +small molecule DB08071 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine 5.34 -5.8 3.71e-04 g/l 259.4296 3.24 84.07 32.42 5 1 0 10.02 1 2 1 +small molecule DB08072 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE 4.06 -5.4 1.38e-03 g/l 383.269 73.58 101.24 39.36 7 4 2 11.63 9.28 1 2 1 true +small molecule DB08073 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE 3.72 -5.4 1.72e-03 g/l 397.4723 92.61 118.18 44.51 6 4 3 14.17 9.24 1 5 1 true +small molecule DB08074 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine 0.06 -2.7 4.24e-01 g/l 203.2437 69.62 60.61 21.8 2 4 1 18.18 3.93 0 2 1 true +small molecule DB08075 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine 0.86 -2.2 1.24e+00 g/l 193.229 90.71 51.14 18.89 1 5 2 16.08 2.94 0 2 1 true +small molecule DB08076 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine 3.53 -4 3.27e-02 g/l 334.203 69.62 88.28 33.07 3 4 1 16.29 3.85 0 3 1 true +small molecule DB08077 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID 3.9 -5.1 3.21e-03 g/l 383.226 87.66 97.42 37.62 5 4 3 3.38 -4.4 -1 2 1 true +small molecule DB08078 {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid 3.88 -4.7 7.86e-03 g/l 402.4376 102.29 107.11 42.84 12 7 2 3.28 -3.9 -1 2 1 true +small molecule DB08079 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline 3.66 -4.5 1.15e-02 g/l 383.4027 74.43 119.54 40.72 5 6 0 6.17 0 5 1 true +small molecule DB08080 LATRUNCULIN B 1.98 -3.7 7.13e-02 g/l 395.513 84.86 105.64 41.78 1 4 2 11.36 -4.4 0 3 1 true +small molecule DB08081 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE 0.96 -1.8 4.28e+00 g/l 241.2836 72.47 61.18 25.36 7 3 1 10.31 -3.9 0 1 1 true +small molecule DB08082 N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE 1.05 -2.1 1.40e+00 g/l 199.634 49.33 51.13 20 3 2 2 14.66 -0.92 0 1 1 true +small molecule DB08083 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide 1.31 -2.9 3.46e-01 g/l 280.326 101.73 77.06 27.26 2 4 2 9.29 2.67 0 3 1 true +small molecule DB08084 IDD594 3.96 -5.8 6.80e-04 g/l 416.237 58.56 93.24 34.98 6 3 2 3.3 -3 -1 2 1 true +small molecule DB08085 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE 4.82 -5.7 4.71e-04 g/l 216.3187 17.07 69.15 27.01 7 1 0 17.15 -7.3 0 1 1 +small molecule DB08086 N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine 4.36 -4.8 6.54e-03 g/l 379.5368 84.22 107.23 45.12 16 4 2 4.26 6.79 -1 1 1 true +small molecule DB08087 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE 1.04 -2.6 8.31e-01 g/l 307.3034 84.64 81.39 30.89 1 4 1 12.26 -3.1 0 4 1 true +small molecule DB08088 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile 3.86 -3.6 8.26e-02 g/l 359.731 68.85 82.54 31.94 2 5 1 14.43 4.56 0 3 1 true +small molecule DB08089 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE 4.43 -4.8 6.07e-03 g/l 392.2197 32.34 75.82 26.99 6 2 1 14.43 -2.2 0 2 1 true +small molecule DB08090 (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol 1.1 -1.9 3.71e+00 g/l 316.3932 105.75 80.43 35.59 7 7 4 12.16 2.52 0 2 1 true +small molecule DB08091 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE 4.34 -4.9 5.06e-03 g/l 444.5007 70.25 128.58 48.15 6 4 2 11.25 5.67 0 5 1 true +small molecule DB08092 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide 3.14 -3.7 6.48e-02 g/l 339.3635 57.36 96.4 35.82 3 3 2 11.28 -1.7 0 4 1 true +small molecule DB08093 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE 3.24 -3.9 3.37e-02 g/l 250.2952 48.14 76.44 27.3 3 3 1 6.53 0 3 1 true +small molecule DB08094 (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE 1.57 -3.4 1.72e-01 g/l 441.452 127.51 108.67 42.03 5 8 2 14.54 6 0 3 1 true +small molecule DB08095 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA 3.78 -4.4 1.84e-02 g/l 455.937 99.61 127.1 46.38 7 6 3 10.61 2.54 0 3 1 true +small molecule DB08096 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM 4.71 -4.6 1.06e-02 g/l 400.812 67.66 102.86 39.38 5 5 2 8.59 2.1 0 4 1 +small molecule DB08097 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE 5.11 -4.8 6.66e-03 g/l 399.3691 64.86 100.44 38.11 5 4 1 15.13 1.42 0 4 1 +small molecule DB08098 [5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid 0.66 -3.2 1.71e-01 g/l 271.207 135.18 69.52 22.99 5 6 1 3.11 -3.1 -1 2 1 true +small molecule DB08099 6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine 4.56 -4.3 1.89e-02 g/l 417.5465 90.29 129.27 47.98 7 6 2 17.24 7.77 1 4 1 true +small molecule DB08100 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol 4.71 -4.7 4.29e-03 g/l 224.2976 20.23 73.58 26.85 2 1 1 10.22 -5.9 0 2 1 +small molecule DB08101 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol 5.57 -5.8 5.90e-04 g/l 354.037 20.23 78.74 29.48 2 1 1 6.78 -7.4 -1 2 1 +small molecule DB08102 3,5-dibromobiphenyl-4-ol 5.08 -5 3.03e-03 g/l 327.999 20.23 68.42 25.81 1 1 1 6.7 -7.4 -1 2 1 true +small molecule DB08103 2,6-dibromo-4-phenoxyphenol 4.76 -4.6 8.17e-03 g/l 343.999 29.46 69.53 26.03 2 1 1 6.96 -7.3 -1 2 1 true +small molecule DB08104 N-(3,5-dibromo-4-hydroxyphenyl)benzamide 4.94 -4.7 7.95e-03 g/l 371.024 49.33 78.82 29.58 2 2 2 6.72 -3.9 -1 2 1 true +small molecule DB08105 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID 1.19 -4.4 1.57e-02 g/l 409.453 130 101.27 41.89 10 7 3 2.97 -4.8 -2 2 1 true +small molecule DB08106 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID 1.19 -4.4 1.57e-02 g/l 409.453 130 101.27 41.88 10 7 3 2.97 -4.8 -2 2 1 true +small molecule DB08107 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID 1.52 -4.7 8.47e-03 g/l 423.48 130 105.87 44.1 11 7 3 2.97 -4.8 -2 2 1 true +small molecule DB08108 N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID 1.53 -4.8 8.25e-03 g/l 468.479 153.79 117.73 47.14 9 8 3 2.97 -4.9 -2 3 1 true +small molecule DB08109 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID 2.45 -3.2 2.06e-01 g/l 309.4006 75.63 84.63 34.61 8 5 2 4.47 1.8 -1 2 1 true +small molecule DB08110 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID 1.65 -2.3 1.34e+00 g/l 265.305 75.63 71.63 27.69 4 5 2 4.27 0.9 -1 2 1 true +small molecule DB08111 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol 3.08 -3.9 3.83e-02 g/l 302.33 63.31 99.9 31.87 3 4 1 9.85 1.82 0 4 1 true +small molecule DB08112 N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID 1.71 -5 4.53e-03 g/l 486.47 153.79 117.95 47.36 9 8 3 2.97 -4.9 -2 3 1 true +small molecule DB08113 3-pyridin-4-yl-1H-indazole 2.39 -2.9 2.48e-01 g/l 195.22 41.57 58.68 20.58 1 2 1 13.84 3.77 0 3 1 true +small molecule DB08114 5-benzyl-1,3-thiazol-2-amine 2.3 -2.8 3.16e-01 g/l 190.265 38.91 55.12 20 2 2 1 17.44 5.32 0 2 1 true +small molecule DB08115 2-aminoethyl naphthalen-1-ylacetate 2.12 -4 2.43e-02 g/l 229.2744 52.32 66.53 25.18 5 2 1 9.23 1 2 1 true +small molecule DB08116 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine 2.77 -2.5 1.71e+00 g/l 490.483 174.87 121.93 46.6 11 9 5 -0.37 -4.9 -2 3 1 true +small molecule DB08118 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide 2.52 -3.6 9.08e-02 g/l 360.457 84.73 101.28 37.23 5 5 2 9.55 2.2 0 3 1 true +small molecule DB08119 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) 2.77 -5 3.46e-03 g/l 372.382 75.27 90.09 34.96 9 3 2 11 -1.1 0 1 1 true +small molecule DB08120 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE 1.61 -3.4 7.53e-02 g/l 207.357 43.09 57.76 23.64 7 1 3 9.82 -0.58 0 0 1 true +small molecule DB08121 (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid 4.5 -5.5 1.12e-03 g/l 318.3658 46.53 92.85 34.71 6 3 1 4 -4.9 -1 3 1 +small molecule DB08122 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE 1.03 -3.5 1.18e-01 g/l 329.374 87.3 90.99 34.01 3 4 3 10.64 -2.3 0 3 1 true +small molecule DB08123 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE 1.79 -4.1 3.36e-02 g/l 401.463 112.55 104.93 40.12 4 6 3 9.81 1.62 0 4 1 true +small molecule DB08124 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE 1.49 -3.5 1.23e-01 g/l 393.416 101.3 107.13 40.53 3 5 2 10.93 0.78 0 5 1 true +small molecule DB08125 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE 2.9 -4.6 1.08e-02 g/l 398.459 100.19 105.44 39.82 4 5 3 6.9 0.59 -1 4 1 true +small molecule DB08126 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE 0.94 -4 3.76e-02 g/l 357.387 137.17 106.93 36.04 3 6 5 10.3 4.01 0 3 1 true +small molecule DB08127 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene 6.25 -3.9 2.67e-02 g/l 204.3511 0 71.23 26.78 2 0 0 0 1 1 true +small molecule DB08128 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine 3.09 -2.7 4.51e-01 g/l 227.2256 26.02 55.38 20.87 1 1 1 9.94 1 3 1 true +small molecule DB08129 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol 1.06 -1.4 7.80e+00 g/l 205.177 46.25 46.47 17.63 3 2 2 14.05 9.11 1 1 1 true +small molecule DB08130 N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine 3.81 -3.9 6.36e-02 g/l 475.207 89 112.2 37.8 6 5 3 9.21 11.75 1 3 1 true +small molecule DB08131 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID 1.69 -4.1 3.21e-02 g/l 397.4277 149.67 108.09 42.11 7 6 5 3.4 4.2 -1 3 1 true +small molecule DB08132 5-hydroxynaphthalene-1-sulfonamide 1.25 -2.2 1.55e+00 g/l 223.248 80.39 56.65 21.22 1 3 2 9.33 -5.6 0 2 1 true +small molecule DB08133 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide 1.83 -4.1 2.66e-02 g/l 316.335 117.94 83.39 31.29 3 4 3 9.32 -1.1 0 3 1 true +small molecule DB08134 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide 1.04 -3.4 1.20e-01 g/l 284.722 97.97 68.57 26.28 3 5 2 10.74 0.096 0 2 1 true +small molecule DB08135 N-phenyl-1H-pyrazole-3-carboxamide 1.64 -2.2 1.07e+00 g/l 187.198 57.78 54.91 19.22 2 2 2 10.51 -0.14 0 2 1 true +small molecule DB08136 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 1.61 -3.4 1.18e-01 g/l 262.2397 86.88 69.99 24.79 3 3 3 9.95 -0.81 0 2 1 true +small molecule DB08137 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide 2.81 -4.1 2.42e-02 g/l 324.3091 86.88 90.66 31.44 4 3 3 9.91 -0.82 0 3 1 true +small molecule DB08138 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide 3.01 -4.9 4.35e-03 g/l 360.29 86.88 91.09 31.06 4 3 3 9.22 -0.82 0 3 1 true +small molecule DB08139 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile 2.04 -3.3 1.18e-01 g/l 235.673 66.01 73.98 23.43 2 4 1 0.34 0 2 1 true +small molecule DB08140 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE 1.93 -3.5 1.03e-01 g/l 313.4007 104.06 102.96 35.33 4 6 3 18.29 10.45 1 3 1 true +small molecule DB08141 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide 1.4 -3.7 7.61e-02 g/l 349.3353 98.91 89.25 33.35 4 4 4 9.08 9.72 1 3 1 true +small molecule DB08142 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide 2.23 -4.2 2.67e-02 g/l 382.244 98.91 98.65 37.09 4 4 4 9.62 10.24 1 3 1 true +small molecule DB08143 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE 3.37 -5.5 1.39e-03 g/l 492.926 81.75 122.12 46.43 6 4 2 11.57 3.72 0 4 1 true +small molecule DB08144 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine 3.02 -4.1 3.18e-02 g/l 395.052 90.71 88.26 31.16 0 5 2 15.82 4.49 0 3 1 true +small molecule DB08145 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE 2.07 -3 3.13e-01 g/l 297.3119 109.17 85.94 30.41 2 7 2 15.82 4.49 0 3 1 true +small molecule DB08146 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine 3.28 -3.1 2.22e-01 g/l 289.3345 67.93 91.09 31.41 2 5 1 15.82 4.48 0 4 1 true +small molecule DB08147 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid 3.85 -5.6 8.81e-04 g/l 387.4278 74.68 111.8 40.96 9 5 1 3.1 1.75 -1 3 1 true +small molecule DB08148 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine 2.93 -3.8 5.18e-02 g/l 341.838 70.83 98 37.12 3 4 2 13.57 9.45 2 4 1 true +small molecule DB08149 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine 2.8 -4.1 2.63e-02 g/l 355.864 70.83 102.6 38.49 4 4 2 13.58 9.72 2 4 1 true +small molecule DB08150 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium 0.07 -4.7 7.15e-03 g/l 342.846 72.45 109.24 36.79 3 3 2 13.59 9.85 2 4 1 true +small molecule DB08151 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol -0.7 -1.5 9.04e+00 g/l 295.2879 111.74 70.67 29.48 2 7 4 12.05 3.43 0 3 1 true +small molecule DB08152 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate 2.74 -4.2 2.90e-02 g/l 410.892 84.94 104.67 42.9 9 3 1 13.46 -4.1 0 2 1 true +small molecule DB08153 (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE 4.22 -3.6 8.90e-02 g/l 352.809 83.83 93.33 35.73 0 4 2 7.03 -4.3 0 2 1 true +small molecule DB08154 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile 5.76 -5.4 1.65e-03 g/l 410.253 70.93 108.2 40.38 5 3 1 13.31 0.44 0 4 1 +small molecule DB08155 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE 0.13 -2.3 1.29e+00 g/l 242.295 89.26 60.89 24.64 4 3 2 10.22 -0.94 0 1 1 true +small molecule DB08156 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID 0.61 -2 2.46e+00 g/l 229.253 97.46 54.12 22 4 4 2 3.43 -1 1 1 true +small molecule DB08157 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE 1.39 -2.9 3.49e-01 g/l 257.306 86.46 63.64 26.3 6 3 1 10.22 -7 0 1 1 true +small molecule DB08158 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE 0.38 -2.4 1.48e+00 g/l 348.238 170.79 73.14 28.83 5 9 3 12.53 -3 0 2 1 true +small molecule DB08159 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE 2.79 -4.2 1.92e-02 g/l 333.3374 74.68 93.31 34.84 4 4 1 3.73 -5.2 -1 4 1 true +small molecule DB08160 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL -0.17 -1.8 4.12e+00 g/l 234.339 79.37 58.15 23.54 5 4 3 8.06 9.84 1 1 1 true +small molecule DB08161 (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID 3.21 -3.7 4.44e-02 g/l 224.319 37.3 63.55 24.84 6 2 2 4.81 -9.6 -1 1 1 true +small molecule DB08162 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE 0.16 -2.7 5.31e-01 g/l 291.369 62.3 77.92 29.6 1 4 1 8.04 1 3 1 true +small molecule DB08163 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine -0.11 -2.2 2.68e+00 g/l 393.4408 157.8 103.88 41.47 9 10 4 12.47 8.54 1 3 1 true +small molecule DB08164 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE 2.52 -4.6 1.19e-02 g/l 462.488 89.18 116.61 44.84 4 6 1 19.69 9.48 1 4 1 true +small molecule DB08165 indane-5-sulfonamide 1.18 -2.4 7.70e-01 g/l 197.254 60.16 51.1 20.22 1 2 1 10.46 0 2 1 true +small molecule DB08166 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile 1.32 -3.4 1.41e-01 g/l 328.796 69.85 89.12 34.45 0 3 2 11.84 9.93 1 4 1 true +small molecule DB08167 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM 2.8 -2.9 3.76e-01 g/l 284.399 19.37 86.98 33.11 2 3 0 2.44 1 3 1 true +small molecule DB08168 7-AMINO-4-METHYL-CHROMEN-2-ONE 1.59 -2.1 1.30e+00 g/l 175.184 52.32 50.53 17.93 0 2 1 3.37 0 2 1 true +small molecule DB08169 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide 3.43 -4.6 8.32e-03 g/l 304.3425 73.12 90.75 33.31 4 3 2 6.01 -2.6 -1 3 1 true +small molecule DB08170 (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE 1.02 -2.8 6.02e-01 g/l 408.426 125.4 100.26 40.33 4 7 3 8.64 -4.6 0 3 1 true +small molecule DB08171 11-MERCAPTOUNDECANOIC ACID 4.48 -4.3 1.11e-02 g/l 218.356 37.3 62.04 26.92 10 2 2 4.95 -9.6 -1 0 1 true +small molecule DB08172 (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide 3.77 -4.9 4.11e-03 g/l 342.776 82.35 94.82 34.93 4 4 2 5.84 -3.3 -1 2 1 true +small molecule DB08173 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE 2.83 -5.4 1.77e-03 g/l 401.867 78.51 105.61 41.57 6 3 2 13.59 -0.77 0 3 1 true +small molecule DB08174 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE 3.47 -5.7 9.69e-04 g/l 441.931 78.51 117.1 45.85 5 3 2 13.7 -0.072 0 4 1 true +small molecule DB08175 (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID 5.18 -4.5 8.68e-03 g/l 268.3917 46.53 80.86 32.11 9 3 1 5.05 -4.1 -1 0 1 true +small molecule DB08176 (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE 2.49 -3.9 2.26e-02 g/l 177.2181 23.85 62.71 18.94 4 1 1 8.52 1 1 1 true +small molecule DB08177 (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID 3.78 -4.5 1.26e-02 g/l 393.864 70.75 102.1 39.19 5 3 1 4.4 -3.2 -1 3 1 true +small molecule DB08178 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 1.69 -2.5 8.23e-01 g/l 241.2486 89.71 67.48 24.07 2 5 2 12.66 5.38 0 3 1 true +small molecule DB08179 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate 2.89 -3.8 5.15e-02 g/l 304.2946 96.22 80.35 30.84 4 4 3 8.79 -4.4 0 2 1 true +small molecule DB08180 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE 2.83 -4.4 1.98e-02 g/l 453.4471 116.53 119.5 48 15 6 3 1.76 9.6 -1 0 1 true +small molecule DB08181 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID 3.79 -3.6 5.92e-02 g/l 256.2567 82.25 74.66 26.43 3 5 2 3.36 0.34 -1 2 1 true +small molecule DB08182 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine 2.35 -3 2.95e-01 g/l 269.3018 89.71 76.75 27.94 4 5 2 12.65 5.36 0 3 1 true +small molecule DB08183 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 1.58 -3 2.99e-01 g/l 312.3696 88.91 87.8 32.65 3 5 1 8.46 7.13 1 3 1 true +small molecule DB08184 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE 2.84 -4.6 5.87e-03 g/l 249.3104 65.66 88.87 28.8 2 2 3 14.96 11.21 1 3 1 true +small molecule DB08185 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE 0.64 -2.4 1.71e+00 g/l 463.446 172.08 110.69 45.75 9 10 5 1.23 3.99 -2 3 1 true +small molecule DB08186 (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE 2.43 -3.1 1.42e-01 g/l 199.2484 22 62.59 22.86 2 1 0 19.67 -5.1 0 2 1 true +small molecule DB08187 METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE 1.58 -4.1 3.07e-02 g/l 386.531 87.46 110.67 43.87 7 4 3 15.7 10.46 2 3 1 true +small molecule DB08188 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL 2.57 -3.4 1.16e-01 g/l 302.3682 58.64 85.41 32.87 6 3 1 10.23 -3.9 0 2 1 true +small molecule DB08190 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide 2.89 -4.2 2.23e-02 g/l 358.1749 54.12 77.94 31.3 4 2 2 14.23 -0.94 0 2 1 true +small molecule DB08191 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid 4.25 -5.2 2.25e-03 g/l 314.3374 65.98 92.47 33.97 3 3 2 4.25 3.63 -1 4 1 true +small molecule DB08192 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE 1.09 -4.5 9.74e-03 g/l 302.391 62.22 82.45 33.11 3 4 2 2.52 7.18 0 3 1 true +small molecule DB08193 2-(3-NITROPHENYL)ACETIC ACID 1.68 -2.4 7.96e-01 g/l 181.1455 83.12 44.69 16.22 3 4 1 3.07 -9.7 -1 1 1 true +small molecule DB08194 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine 1.04 -1.6 4.41e+00 g/l 181.258 51.8 52.24 19.28 0 3 1 16.92 4.9 0 2 1 true +small molecule DB08195 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE 0.95 -3.2 3.20e-01 g/l 461.437 135.03 101.64 40.88 10 7 1 6.95 -4.1 -1 2 1 true +small molecule DB08196 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID 3.3 -3.6 8.05e-02 g/l 302.2821 100.71 82.54 30.19 5 7 2 3.36 -0.48 -1 2 1 true +small molecule DB08197 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime 2.87 -4.3 1.77e-02 g/l 363.3882 97.28 101.47 37.12 2 6 2 10 4.91 0 4 1 true +small molecule DB08198 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE 3.23 -4.4 1.49e-02 g/l 338.423 52.57 100.6 35.55 3 2 2 9.39 -3 0 3 1 true +small molecule DB08199 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE 0.99 -3.2 1.94e-01 g/l 312.342 104.73 76.71 30.38 8 4 4 3.54 -5.5 -1 1 1 true +small molecule DB08200 (1R)-MENTHYL HEXYL PHOSPHONATE GROUP 4.34 -3.9 3.84e-02 g/l 304.4052 46.53 84.04 35.58 8 2 1 1.93 -1 1 1 true +small molecule DB08201 (1S)-MENTHYL HEXYL PHOSPHONATE GROUP 4.34 -3.9 3.84e-02 g/l 304.4052 46.53 84.04 35.22 8 2 1 1.93 -1 1 1 true +small molecule DB08202 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE 0.61 -3.1 2.82e-01 g/l 329.442 90.7 88.89 33.89 3 4 3 9.24 7.19 1 2 1 true +small molecule DB08203 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE 1.25 -2.7 5.46e-01 g/l 301.3437 101.21 86.2 32.48 5 6 2 16.77 5.98 0 3 1 true +small molecule DB08204 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE 3.81 -5 3.73e-03 g/l 413.379 112.58 114.81 40.92 3 5 2 9.16 -6 0 5 1 +small molecule DB08205 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL 4.07 -3.5 7.71e-02 g/l 239.2692 46.26 79.89 26.92 1 2 1 9.78 0.2 0 3 1 true +small molecule DB08206 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL 4.9 -3.9 5.18e-02 g/l 369.008 46.26 85.05 29.58 1 2 1 5.89 0.15 -1 3 1 true +small molecule DB08207 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE 4.53 -3.9 2.95e-02 g/l 223.2698 26.03 77.91 26.02 1 1 0 0.15 0 3 1 true +small molecule DB08208 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE 2.66 -4.7 6.59e-03 g/l 350.2919 70.59 81.98 31.44 6 4 3 11.94 -2.8 0 2 1 true +small molecule DB08209 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID 3.74 -3.5 8.69e-02 g/l 269.2985 65.26 82.06 29.14 4 5 1 3.15 3.79 -1 2 1 true +small molecule DB08210 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE 2.36 -3.5 9.98e-02 g/l 349.406 85.83 91.2 34.13 4 4 2 9.59 4.94 0 3 1 true +small molecule DB08211 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide 1.07 -3.8 6.28e-02 g/l 372.238 96.26 83.22 32.75 2 3 2 9.72 -2.7 0 3 1 true +small molecule DB08212 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA 2.07 -4.5 1.32e-02 g/l 382.436 107.27 106.99 38.65 5 5 3 9.81 -0.85 0 3 1 true +small molecule DB08213 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE 1.89 -3.9 5.35e-02 g/l 400.448 83.99 103.31 39.4 4 5 0 -4.7 0 4 1 true +small molecule DB08214 4-(1H-IMIDAZOL-1-YL)PHENOL 0.87 -1.8 2.41e+00 g/l 160.1726 38.05 55.99 16.41 1 2 1 10.96 6.43 0 2 1 true +small molecule DB08215 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE 3.65 -3.9 3.40e-02 g/l 241.356 62.73 74.06 27.2 5 5 2 14.31 5.72 0 1 1 true +small molecule DB08216 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID 5.12 -4.6 8.27e-03 g/l 298.3364 82.25 88.28 32.07 4 5 2 3.36 0.29 -1 2 1 +small molecule DB08217 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-PYRROL-1-OL 2.64 -2.1 1.49e+00 g/l 187.302 23.47 55.01 21.13 1 2 2 9.95 1.88 0 1 1 true +small molecule DB08218 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM 2.62 -3.8 6.19e-02 g/l 373.3681 113.61 118.1 38.15 5 7 0 13.51 2.25 0 4 1 true +small molecule DB08219 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE 2.46 -3.8 5.40e-02 g/l 368.456 88.46 105.34 40.22 3 7 1 16.28 4.31 0 4 1 true +small molecule DB08220 (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid 5.2 -5.2 2.64e-03 g/l 420.5406 74.6 121.45 47.84 3 4 2 4.58 -6.9 -1 5 1 +small molecule DB08221 N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE 4.19 -5.4 1.88e-03 g/l 449.4278 79.8 120.68 43.95 6 5 2 12.52 4.67 0 4 1 +small molecule DB08222 METHOXYUNDECYLPHOSPHINIC ACID 3.89 -3.2 1.49e-01 g/l 250.3147 46.53 67.86 29.4 11 2 1 1.96 -1 0 1 true +small molecule DB08223 N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE 1.06 -3.6 1.08e-01 g/l 477.574 128.95 121.72 49.62 12 5 3 14.06 -0.73 0 3 1 true +small molecule DB08224 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL 1.73 -3.1 2.60e-01 g/l 306.3966 66.76 85.68 33.96 3 3 2 14.91 -0.85 0 3 1 true +small molecule DB08226 Myxopyronin B 3.9 -5.2 2.45e-03 g/l 417.4953 101.93 119.59 47.15 12 4 2 6.85 -6.4 -1 1 1 true +small molecule DB08227 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE 1.09 -0.99 2.58e+01 g/l 254.3254 60.85 67.21 27.43 1 4 1 14.74 2.39 0 2 1 true +small molecule DB08228 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one 1.71 -2 2.29e+00 g/l 233.2631 38.77 65.6 24.62 2 3 0 -1.5 0 2 1 true +small molecule DB08229 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID 1.35 -4.1 2.91e-02 g/l 385.4137 124.17 103 38.2 9 6 3 3.75 3 -1 2 1 true +small molecule DB08230 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE 2.29 -3.2 1.84e-01 g/l 302.2357 127.45 76.88 28.66 1 7 5 6.63 -5.2 -1 3 1 true +small molecule DB08231 MYRISTIC ACID 6.1 -5.1 1.72e-03 g/l 228.3709 37.3 67.88 30.1 12 2 1 4.95 -1 0 0 +small molecule DB08232 {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID 3.59 -4.3 1.85e-02 g/l 404.3755 158.05 110.39 41.28 5 7 4 3.79 5.98 -1 4 1 true +small molecule DB08233 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE 4.28 -3.9 4.26e-02 g/l 339.3916 95.95 94.52 36.83 5 6 3 8.93 2.39 0 4 1 true +small molecule DB08234 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine 2.6 -4.2 1.80e-02 g/l 312.3663 96.28 89.9 33.83 6 6 2 17.6 7.12 1 2 1 true +small molecule DB08235 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide 3.66 -4.8 4.83e-03 g/l 284.376 44.89 82.53 31.49 4 1 2 14.15 -2.4 0 3 1 true +small molecule DB08236 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one 4.19 -4.8 5.61e-03 g/l 384.675 40.54 88.55 32.96 2 2 1 8.11 -6.2 0 3 1 true +small molecule DB08237 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate) 0.31 -3 4.78e-01 g/l 487.4024 167.53 119.82 47.48 7 9 5 1.12 1.9 -2 5 1 true +small molecule DB08238 5-AMINO-NAPHTALENE-2-MONOSULFONATE -0.81 -2.5 6.44e-01 g/l 223.248 80.39 57.83 21.72 1 4 2 -2.2 3.58 -1 2 1 true +small molecule DB08239 (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE 3.14 -4.2 2.23e-02 g/l 397.4609 35.58 110.33 41.29 3 2 1 10.03 1 4 1 true +small molecule DB08240 N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE 2.63 -5.3 2.04e-03 g/l 377.716 95.86 95.7 35.54 4 4 3 1.74 -4.4 -2 3 1 true +small molecule DB08241 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE 3.48 -4.1 3.14e-02 g/l 366.417 118.81 101.62 40.06 6 6 3 8.95 2.38 0 4 1 true +small molecule DB08242 N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide 2.26 -4.1 2.95e-02 g/l 358.3965 84.73 105.18 38.88 4 5 2 14.74 5.49 0 4 1 true +small molecule DB08244 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE 3.04 -4.6 8.84e-03 g/l 354.3931 46.33 96.75 36.48 4 2 1 8.49 1 4 1 true +small molecule DB08245 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE 0.41 -2.5 1.04e+00 g/l 358.2406 146.97 80.43 31.93 5 7 3 1.23 -3.2 -2 3 1 true +small molecule DB08246 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE 3.37 -3.8 5.13e-02 g/l 328.3558 23.55 90.17 33.5 2 1 0 -1.8 0 3 1 true +small molecule DB08247 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE 3.35 -3.5 1.00e-01 g/l 289.376 89.71 82.4 32.98 4 5 2 9.33 3.65 0 3 1 true +small molecule DB08248 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE 3.29 -4.3 1.97e-02 g/l 402.471 135.88 104.7 42.03 6 7 3 8.93 2.38 0 4 1 true +small molecule DB08249 3,6,9,12,15-PENTAOXATRICOSAN-1-OL 2.43 -4.6 8.58e-03 g/l 350.4907 66.38 95.76 44.31 21 6 1 15.12 -2.7 0 0 1 true +small molecule DB08250 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE 2.58 -4.6 9.96e-03 g/l 386.4383 70.72 104.81 40.37 6 3 2 13.46 9.9 1 3 1 true +small molecule DB08251 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID 0.76 -4.1 2.60e-02 g/l 342.3029 133.66 85.96 33.48 7 7 3 3.7 2.92 -2 2 1 true +small molecule DB08252 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID 4.69 -4.4 1.25e-02 g/l 292.2888 82.25 86.06 30.21 3 5 2 3.36 -0.18 -1 3 1 true +small molecule DB08253 NAM NAPTHYLAMINOALANINE 1.31 -3.2 1.26e-01 g/l 214.2631 69.11 63.39 23.02 3 2 2 16.45 7.99 1 2 1 true +small molecule DB08254 2-NAPHTHALENESULFONIC ACID -0.38 -2.8 3.28e-01 g/l 208.234 54.37 53.13 20.29 1 3 1 -1.8 -1 2 1 true +small molecule DB08255 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL -0.2 -1.6 6.23e+00 g/l 247.311 82.28 59.53 25.24 3 5 3 12.81 2.38 0 2 1 true +small molecule DB08256 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE 0.79 -2 1.86e+00 g/l 200.2349 78.43 50.03 20.98 3 3 3 4.14 -1.6 -1 1 1 true +small molecule DB08257 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID 1.18 -2.5 8.09e-01 g/l 228.2881 78.43 59.49 25.24 5 3 3 4.32 -0.62 -1 1 1 true +small molecule DB08258 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID 1.91 -2.6 5.74e-01 g/l 256.3413 78.43 68.69 29.51 7 3 3 4.39 -0.62 -1 1 1 true +small molecule DB08259 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID 2.38 -3.1 2.31e-01 g/l 270.3678 78.43 73.29 31.61 8 3 3 4.49 -0.62 -1 1 1 true +small molecule DB08260 (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide 1.31 -2.6 8.05e-01 g/l 332.459 85.19 87.5 36.35 7 4 4 12.49 -3 0 2 1 true +small molecule DB08261 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester 2 -3 3.37e-01 g/l 330.3319 96.22 87.96 33.78 4 5 3 9.5 -3.4 0 3 1 true +small molecule DB08262 2,6-dicarboxynaphthalene 2.17 -3.4 9.60e-02 g/l 216.1895 74.6 57.02 21.24 2 4 2 3.69 -2 2 1 true +small molecule DB08263 N-(carboxycarbonyl)-D-phenylalanine 0.61 -2.3 1.16e+00 g/l 237.2087 103.7 56.36 21.54 5 5 3 2.79 -6.3 -2 1 1 true +small molecule DB08264 (1R, 2S)-cis 1,2 dihydroxy-1,2-dihydronaphthalene 0.63 -0.86 2.25e+01 g/l 162.1852 40.46 47.38 16.89 0 2 2 13.2 -3.4 0 2 1 true +small molecule DB08265 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL 2.37 -3.9 3.80e-02 g/l 300.141 72.19 76.7 30.5 1 4 1 6.76 2.08 -1 3 1 true +small molecule DB08266 methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate 4.39 -5.4 1.73e-03 g/l 417.4953 99.1 116.4 45.49 11 5 0 0.98 -2.5 -1 1 1 true +small molecule DB08267 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 1.91 -4 3.25e-02 g/l 305.3339 96.16 89.44 32.31 3 4 3 11.09 4.19 0 4 1 true +small molecule DB08268 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE 2.1 -4.3 1.73e-02 g/l 319.3605 96.16 94.48 34.6 3 4 3 11.09 4.07 0 4 1 true +small molecule DB08270 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE 2.9 -4.8 6.94e-03 g/l 486.551 127.31 120.64 48.34 11 5 4 10.28 9.13 1 2 1 true +small molecule DB08271 N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID 0.76 -2.7 5.69e-01 g/l 316.373 95.94 77.89 31.46 6 5 2 8.74 -4.8 0 1 1 true +small molecule DB08272 (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID -0.55 -3.5 9.01e-02 g/l 287.3105 100.62 77.01 30 6 5 3 2.19 9.53 -1 2 1 true +small molecule DB08273 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION 2.68 -4.1 3.95e-02 g/l 435.1911 135.28 102.33 35.41 9 6 2 4.42 -1.8 -2 1 1 true +small molecule DB08274 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE 4.38 -4 2.85e-02 g/l 298.3762 46.53 88.22 33.24 3 2 1 7.56 -6.1 0 3 1 true +small molecule DB08275 N-DODECANOYL-L-TYROSINE 4.9 -4.9 4.27e-03 g/l 363.491 86.63 102.58 42.36 14 4 3 3.85 -0.78 -1 1 0 +small molecule DB08276 N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE 2.61 -4.5 1.32e-02 g/l 421.1624 151.35 79.14 30.9 10 7 2 2.08 -0.2 -3 1 1 true +small molecule DB08277 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE 3.61 -5.5 1.44e-03 g/l 443.96 72.47 108.71 44.41 5 4 1 13.5 -4.6 0 4 1 true +small molecule DB08278 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE 2.45 -4.3 2.05e-02 g/l 427.449 99.07 111.02 42.6 4 5 2 5.74 -2.2 -1 5 1 true +small molecule DB08279 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID 4.68 -5.5 1.21e-03 g/l 385.52 57.61 108.02 42.62 5 3 1 3.56 -2.1 -1 3 1 +small molecule DB08280 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE 2.84 -4.5 1.17e-02 g/l 386.4846 90.65 104.46 42.32 6 4 2 14.84 0.8 0 4 1 true +small molecule DB08281 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate 3.12 -5.1 3.27e-03 g/l 405.266 58.64 100.4 36.53 5 3 1 10.87 -1.8 0 3 1 true +small molecule DB08282 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate 3.38 -5 3.21e-03 g/l 360.815 58.64 97.58 35.3 5 3 1 10.86 -1.8 0 3 1 true +small molecule DB08283 (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL 1.3 -1.5 9.58e+00 g/l 289.4109 84.16 78.75 34.57 9 5 4 12.9 8.37 1 1 1 true +small molecule DB08284 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate 3.38 -5.2 2.54e-03 g/l 452.266 58.64 106.14 38.63 5 3 1 10.88 -1.8 0 3 1 true +small molecule DB08285 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol 3.21 -4.4 1.32e-02 g/l 354.4493 87.37 116.79 40.38 8 6 3 13.05 4.62 0 3 1 true +small molecule DB08286 NAPHTHYLOXYACETIC ACID 2.65 -2.9 2.37e-01 g/l 202.206 46.53 55.06 20.59 3 3 1 4.05 -4.9 -1 2 1 true +small molecule DB08287 (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE 0.96 -3 3.15e-01 g/l 354.464 98.49 93.1 38.31 7 5 2 14.96 8.76 1 2 1 true +small molecule DB08288 CYCLOHEXYL-NORSTATINE 1.89 -2.2 1.44e+00 g/l 243.3425 72.55 66.07 27.98 6 3 2 12.14 8.93 1 1 1 true +small molecule DB08289 N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE 0.53 -4.5 1.09e-02 g/l 334.41 93.28 93.9 36.49 8 4 2 4.27 3.02 -1 2 1 true +small molecule DB08291 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE 1.43 -2.5 6.78e-01 g/l 195.2184 83.87 56.39 20.28 5 4 2 13.35 9.82 1 1 1 true +small molecule DB08292 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE 3.33 -3.4 1.22e-01 g/l 324.756 83.83 84.12 31.33 0 4 2 7.03 -4.3 0 2 1 true +small molecule DB08293 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE 3.33 -3.4 1.22e-01 g/l 324.756 83.83 84.12 31.64 0 4 2 7.03 -4.3 0 2 1 true +small molecule DB08294 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID 2.01 -2 1.86e+00 g/l 197.1449 103.35 46.67 17.11 3 5 2 2.86 -6.7 -2 1 1 true +small molecule DB08295 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION 1.74 -3.6 9.08e-02 g/l 309.2946 135.28 88.97 30.17 9 6 2 4.48 -1.8 -2 1 1 true +small molecule DB08296 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID 1.51 -2.5 9.87e-01 g/l 302.1972 132.48 67.9 26.9 8 6 1 1.81 -2 1 1 true +small molecule DB08297 ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE 0.18 -1.3 1.57e+01 g/l 285.25 124.97 65.96 26.07 3 7 3 12.21 -3.6 0 2 1 true +small molecule DB08298 (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid 3.29 -3.6 5.11e-02 g/l 230.2592 46.53 64.85 24.64 3 3 1 4.19 -4.8 -1 2 1 true +small molecule DB08299 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid 3.95 -5.2 2.48e-03 g/l 371.3456 108.9 101.93 38 4 6 1 3.84 4.73 -1 4 1 true +small molecule DB08300 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 2.58 -3.8 4.94e-02 g/l 275.3079 69.62 94.13 29.75 1 4 1 19.71 6.61 0 4 1 true +small molecule DB08301 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE 1.12 -3.6 9.55e-02 g/l 369.416 135.43 90.11 35.69 3 5 3 3.6 -1 2 1 true +small molecule DB08302 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid 3.27 -4.2 1.95e-02 g/l 301.294 96.26 81.65 31.02 6 4 1 3.95 -3.3 -1 2 1 true +small molecule DB08303 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide 1.01 -3.1 3.00e-01 g/l 428.569 98.82 110.32 44.71 2 6 2 10.02 5.97 0 4 1 true +small molecule DB08304 (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide 0.77 -3.2 2.41e-01 g/l 413.555 86.79 105.24 43.03 2 5 1 9.57 5.91 0 4 1 true +small molecule DB08305 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide 0.92 -3.4 1.74e-01 g/l 427.581 86.79 110.28 46.21 2 5 1 9.84 5.92 0 4 1 true +small molecule DB08306 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID 2.03 -4.7 6.98e-03 g/l 328.321 129.29 74.36 28.16 4 6 2 3.06 -1 2 1 true +small molecule DB08307 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE 1.75 -4.6 7.55e-03 g/l 329.2281 100.19 74.28 26.89 3 5 1 4.13 -7.6 -1 2 1 true +small molecule DB08308 SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER 2.96 -4.5 1.08e-02 g/l 374.4706 80.67 100 41.63 5 4 1 4.31 -4.7 -1 4 1 true +small molecule DB08309 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL 2.74 -4.2 3.05e-02 g/l 488.603 142.12 129.93 52.97 12 9 4 9.01 8.04 1 4 1 true +small molecule DB08310 N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide 2.58 -3.4 1.60e-01 g/l 359.4195 86.88 95.3 38.87 7 4 1 8.39 -0.37 0 3 1 true +small molecule DB08312 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE 2.15 -2.7 4.71e-01 g/l 251.285 116.48 70.48 26.12 4 6 2 15.25 5.11 0 2 1 true +small molecule DB08313 nocodazole 2.84 -4.2 1.85e-02 g/l 301.32 84.08 78.39 30.93 4 4 2 8.34 3.9 0 3 1 true +small molecule DB08314 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE 2.05 -3 3.03e-01 g/l 267.079 69.12 59.02 22.1 2 3 1 13.58 1.32 0 2 1 true +small molecule DB08315 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE 2.48 -3.6 7.17e-02 g/l 307.3465 72.36 88.92 31.53 5 3 1 13.6 1.22 0 3 1 true +small molecule DB08316 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one 0.69 -1.6 4.40e+00 g/l 191.2297 68.87 54.6 20.03 0 4 1 16.65 3.87 0 2 1 true +small molecule DB08317 5-methyl-6-phenylquinazoline-2,4-diamine 2.64 -3.7 4.55e-02 g/l 250.2985 77.82 78.64 27.59 1 4 2 17.01 7.54 1 3 1 true +small molecule DB08318 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine 0.92 -1.8 3.86e+00 g/l 247.2532 109.17 68.78 25.3 5 7 2 15.21 5.3 0 2 1 true +small molecule DB08319 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID 2.1 -1.9 3.02e+00 g/l 234.271 57.53 64.32 23.08 2 3 2 0.88 -5.6 -1 2 1 true +small molecule DB08320 DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE 3.9 -4.4 1.65e-02 g/l 424.4432 102.29 112.17 43.43 8 5 2 9 -4.2 0 4 1 true +small molecule DB08321 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol 0.95 -1.4 1.13e+01 g/l 287.3951 92.95 78.94 33.42 9 5 5 12.83 8.47 1 1 1 true +small molecule DB08322 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID 3.54 -4.2 2.87e-02 g/l 456.3989 167.66 113.93 44.3 12 8 4 3.17 -6 -2 2 1 true +small molecule DB08323 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE 2.48 -3.7 6.21e-02 g/l 296.4051 75.27 81.54 34.61 11 3 2 10.31 -3.7 0 1 1 true +small molecule DB08324 N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE 2.9 -3.8 4.75e-02 g/l 297.3899 72.47 79.59 34.12 11 3 1 10.31 -3.9 0 1 1 true +small molecule DB08325 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE 2.21 -3 3.07e-01 g/l 346.815 86.83 96.47 36.98 5 6 3 10.32 6.11 0 3 1 true +small molecule DB08326 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE 1.96 -3.4 9.13e-02 g/l 250.297 62.55 61.92 24.28 1 4 1 9.22 1 0 3 1 true +small molecule DB08327 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID 0.81 -1.3 8.10e+00 g/l 168.1467 77.76 41.33 15.6 2 4 3 3.57 -5.9 -1 1 1 true +small molecule DB08328 PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID 0.32 -2.1 3.01e+00 g/l 346.4192 124.96 87.38 37.02 11 5 4 12.68 -1.5 0 0 1 true +small molecule DB08329 SULTHIAME 0.37 -2.2 1.96e+00 g/l 290.359 97.54 67.46 28.1 2 4 1 10.55 0 2 1 true +small molecule DB08330 METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE 4.42 -5.5 9.31e-04 g/l 294.3444 35.53 88.7 32.43 6 2 0 -4.8 0 2 1 true +small molecule DB08331 N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine 4.08 -4.4 1.35e-02 g/l 331.3745 93.45 96.37 36.04 6 5 5 12.89 7.9 2 4 1 true +small molecule DB08332 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE 3.67 -4.3 1.44e-02 g/l 296.3172 55.76 80.24 30.86 3 4 1 4.12 -4.9 -1 4 1 true +small molecule DB08333 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME 3.83 -3.7 4.75e-02 g/l 247.2897 58.89 68.8 26.74 4 3 1 9 2.26 0 2 1 true +small molecule DB08334 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME 3.75 -3.8 4.76e-02 g/l 265.2801 58.89 69.01 26.83 4 3 1 7.97 1.57 0 2 1 true +small molecule DB08335 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME 3.12 -3.7 5.06e-02 g/l 235.279 58.89 65.85 25.78 5 3 1 9 2.32 0 1 1 true +small molecule DB08336 TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE 1.2 -2.7 4.90e-01 g/l 241.2869 77.25 63.15 25.25 5 3 1 12.91 -2.4 0 1 1 true +small molecule DB08337 TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE 1.2 -2.7 4.90e-01 g/l 241.2869 77.25 63.15 25.35 5 3 1 12.91 -2.4 0 1 1 true +small molecule DB08338 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one 2.62 -4.2 2.08e-02 g/l 363.4163 96.24 115.59 38.73 2 6 3 11.67 3.4 0 5 1 true +small molecule DB08339 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE 3.99 -4.5 1.35e-02 g/l 427.283 78.35 114.68 43.04 3 5 2 13.12 1.51 0 4 1 true +small molecule DB08340 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE 3.51 -4.3 1.47e-02 g/l 302.3333 67.14 99.34 32.2 4 5 2 11.99 2.37 0 4 1 true +small molecule DB08341 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide 3.02 -4.2 2.62e-02 g/l 458.501 99.25 114.19 43.94 7 7 3 10.66 9.29 1 3 1 true +small molecule DB08342 S-PALMITOYL-L-CYSTEINE 2.68 -6 3.85e-04 g/l 359.567 80.39 102.13 45.2 18 4 2 2.05 8.28 0 0 1 true +small molecule DB08344 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide 4.3 -4.8 5.89e-03 g/l 414.968 32.78 120.24 46.71 9 3 0 8.5 1 3 1 true +small molecule DB08345 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 1.53 -3.8 5.91e-02 g/l 345.3613 119.61 109.08 35.43 6 7 3 11.85 7.29 1 4 1 true +small molecule DB08346 (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE 3.79 -3.4 1.44e-01 g/l 338.783 83.83 88.73 33.22 0 4 2 7.03 -4.3 0 2 1 true +small molecule DB08347 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile 1.51 -3.3 1.56e-01 g/l 287.3568 77.64 83.33 32.11 6 5 2 11.54 9.75 1 2 1 true +small molecule DB08348 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE 1.88 -3.5 8.34e-02 g/l 295.3358 61.44 88.96 32.1 3 3 2 11.07 7.16 1 3 1 true +small molecule DB08349 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide 3.55 -4.5 1.28e-02 g/l 449.4526 79.26 122.55 45.75 5 4 2 13.38 -0.55 0 5 1 true +small molecule DB08350 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE 2.96 -4.7 8.41e-03 g/l 372.4198 71.11 108.39 40.15 4 4 1 14.58 3.84 0 4 1 true +small molecule DB08351 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide 3.02 -4.5 1.46e-02 g/l 431.5301 79.38 127.4 49.82 7 6 2 15.1 6.41 0 5 1 true +small molecule DB08352 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine 5.13 -4.3 1.64e-02 g/l 353.413 50.95 96.67 36.91 4 3 1 15.34 2.99 0 4 1 true +small molecule DB08353 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 3.9 -4.2 2.40e-02 g/l 347.4169 90.93 112.51 37.83 5 6 2 14.03 1.73 0 4 1 true +small molecule DB08354 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 3.45 -4.4 1.56e-02 g/l 375.814 90.93 116.19 37.94 5 6 2 13.26 1.68 0 4 1 true +small molecule DB08355 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid 2.62 -3.1 2.44e-01 g/l 321.3333 92.93 99.86 33.92 3 6 2 3.19 2.18 -1 4 1 true +small molecule DB08356 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 3.35 -3.4 1.27e-01 g/l 296.3205 78.37 85.22 31.07 3 4 3 8.42 2.06 0 3 1 true +small molecule DB08357 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE 0.64 -1.1 1.14e+01 g/l 162.2267 27.69 44.6 19.75 8 3 0 -3.7 0 0 1 true +small molecule DB08358 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE 3.1 -4.6 7.92e-03 g/l 340.3779 70.67 99.63 37.69 2 3 2 11.95 4.27 0 5 1 true +small molecule DB08359 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE 3.16 -3.8 3.69e-02 g/l 232.301 41.99 64 24.92 3 3 1 12.65 1.77 0 2 1 true +small molecule DB08360 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE 1.81 -3.3 1.59e-01 g/l 348.405 85.38 111.8 38.18 4 7 1 15.46 7.6 1 4 1 true +small molecule DB08361 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide 2.23 -3.9 4.10e-02 g/l 340.4228 118.95 99.81 37.43 5 6 4 13.32 9.91 1 3 1 true +small molecule DB08362 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE 2.71 -4 3.50e-02 g/l 384.394 120.03 119.92 40.06 5 7 3 11.45 0.62 0 4 1 true +small molecule DB08363 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine 3.72 -4 2.46e-02 g/l 238.3275 16.96 76.37 28.69 3 1 1 9.7 1 3 1 true +small molecule DB08364 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE 3.65 -4.5 1.44e-02 g/l 416.4489 132.47 109.78 45.2 14 8 4 8.4 5.57 0 1 1 true +small molecule DB08365 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide 3.13 -4.8 7.31e-03 g/l 476.708 100.43 113.01 43.89 4 4 3 8.01 -1.8 0 4 1 true +small molecule DB08366 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid 2.45 -4.5 1.44e-02 g/l 443.4896 133.16 115.72 44.67 5 7 4 2.96 -3.4 -1 5 1 true +small molecule DB08367 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE -0.07 -1.7 5.58e+00 g/l 284.2002 119.36 59.03 25.69 11 5 2 1.32 -6.6 -2 0 1 true +small molecule DB08368 OCTANE-1,3,5,7-TETRACARBOXYLIC ACID 0.1 -2 2.89e+00 g/l 290.2665 149.2 63.6 27.23 10 8 4 3.33 -4 0 1 true +small molecule DB08369 1-(biphenyl-4-ylmethyl)-1H-imidazole 3.38 -3.7 4.31e-02 g/l 234.2958 17.82 73.66 26.45 3 1 0 6.75 0 3 1 true +small molecule DB08370 S-(4-BROMOBENZYL)CYSTEINE -0.34 -3.7 5.33e-02 g/l 290.177 63.32 65.16 26.15 5 3 2 1.46 9.14 0 1 1 true +small molecule DB08371 PARA-(BENZOYL)-PHENYLALANINE 0.05 -3.8 4.40e-02 g/l 269.2952 80.39 75.69 28.85 5 4 2 1.59 9.21 0 2 1 true +small molecule DB08372 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA 2.64 -4.9 4.20e-03 g/l 334.412 59.07 93.74 35.34 6 3 2 10.93 3.86 0 2 1 true +small molecule DB08373 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL 4.37 -6 4.66e-04 g/l 448.169 68.28 98.42 39.85 3 4 0 19.3 0 2 1 true +small molecule DB08374 PHENYLALANYLMETHYLCHLORIDE 1.26 -2.5 6.06e-01 g/l 197.661 43.09 53.42 20.5 4 2 1 15.48 7.66 1 1 1 true +small molecule DB08375 PCNOTAXIME GROUP 0.15 -3.6 9.24e-02 g/l 413.429 176.56 95.56 38.18 7 10 4 2.79 4.4 -2 2 1 true +small molecule DB08376 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate 2.77 -3.3 2.00e-01 g/l 396.4129 119.36 95.75 42.29 18 5 2 1.32 -6.7 -2 0 1 true +small molecule DB08377 PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE 0.44 -3.5 1.08e-01 g/l 360.2564 158.75 81.72 32.07 9 7 3 1.81 -1.1 -2 1 1 true +small molecule DB08378 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID 0.55 -2.2 2.03e+00 g/l 292.2872 106.94 73.83 29.65 6 6 3 4.21 0.91 -1 2 1 true +small molecule DB08379 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one 3.92 -5.1 2.89e-03 g/l 330.741 50.69 86.42 31.18 4 2 1 10.39 -2.7 0 3 1 true +small molecule DB08381 PHENANTHRENE 4.55 -5.7 3.41e-04 g/l 178.2292 0 58.96 20.43 0 0 0 0 3 1 true +small molecule DB08382 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine 0.17 -2.4 1.33e+00 g/l 366.4089 64.6 93.03 36.61 3 6 1 9.38 1 4 1 true +small molecule DB08383 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole 5.29 -5.5 1.02e-03 g/l 362.445 47.14 113.71 40.01 5 3 1 11.4 4.33 0 4 1 true +small molecule DB08384 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline 4.83 -5.3 1.82e-03 g/l 392.4525 63.69 116.56 43.32 6 4 1 15.62 5.2 0 5 1 true +small molecule DB08385 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid 2.33 -3.5 8.86e-02 g/l 270.3263 53.43 76.42 29.33 2 3 1 4.06 4.92 -1 3 1 true +small molecule DB08386 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline 4.7 -5.2 2.58e-03 g/l 378.4259 63.69 111.96 41.38 5 4 1 14.98 4.32 0 5 1 true +small molecule DB08387 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline 5.01 -5.4 1.49e-03 g/l 392.4525 52.83 127.18 43.9 5 4 0 4.31 0 5 1 true +small molecule DB08388 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE 2.9 -4.8 6.10e-03 g/l 402.3731 102.96 98.65 37.48 8 5 2 7.59 -4.1 0 3 1 true +small molecule DB08389 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE 4.51 -4.7 7.89e-03 g/l 401.4577 56.71 116.04 43.91 5 6 0 5.37 0 5 1 true +small molecule DB08390 (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE 4.62 -5 4.06e-03 g/l 362.4351 55.76 98.52 39.11 6 3 1 7.02 -4.9 0 3 1 true +small molecule DB08391 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE 3.1 -3.8 6.08e-02 g/l 403.4338 82.49 111.29 42.39 5 8 0 5.37 0 5 1 true +small molecule DB08392 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL 3.45 -3.7 7.60e-02 g/l 391.4198 89.64 111.39 41.21 7 6 2 15.57 2.17 0 4 1 true +small molecule DB08393 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL 3.58 -3.7 6.19e-02 g/l 331.3679 71.18 98.47 35.14 5 4 2 15.57 2.17 0 4 1 true +small molecule DB08394 PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE 0.12 -3.3 1.74e-01 g/l 346.2299 158.75 77.23 30.38 9 7 3 1.81 -1.3 -2 1 1 true +small molecule DB08395 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE 3.98 -3.9 5.99e-02 g/l 423.3938 94.01 109.39 40.39 7 6 1 8.21 -1 0 4 1 true +small molecule DB08396 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID 1.42 -3.4 1.13e-01 g/l 272.2561 87.99 72.95 27.64 5 5 2 3.99 1.16 -1 2 1 true +small molecule DB08397 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID 1.33 -3 2.94e-01 g/l 302.1674 94.83 66.49 24.78 3 5 3 0.49 -2 2 1 true +small molecule DB08398 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE 2.27 -2.7 4.16e-01 g/l 224.2612 56.73 68.59 24.68 1 3 1 5.43 0 3 1 true +small molecule DB08399 PICEATANNOL 2.12 -3.4 9.70e-02 g/l 244.2427 80.92 69.44 25.45 2 4 4 8.91 -5.7 0 2 1 true +small molecule DB08400 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid 4.07 -4.5 1.32e-02 g/l 380.361 62.66 92.87 35.1 5 3 1 3.89 0.79 -1 3 1 true +small molecule DB08401 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID 0.1 -3.6 9.79e-02 g/l 382.3221 171.82 86.37 35.55 12 10 4 2.83 -2.1 -3 1 1 true +small molecule DB08402 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID 3.28 -4.5 1.28e-02 g/l 404.204 101.41 101.31 37.74 5 5 2 3.27 -0.027 -1 3 1 true +small molecule DB08403 METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID 0.98 -3.7 6.84e-02 g/l 349.4247 107.53 94.08 36.94 9 4 4 8.9 -0.71 0 1 1 true +small molecule DB08404 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE 0.87 -3.8 6.86e-02 g/l 440.492 142.03 107.4 45.78 16 6 4 2.18 -1.5 -1 0 1 true +small molecule DB08405 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE 1.4 -3.9 5.84e-02 g/l 454.518 142.03 112 47.9 17 6 4 2.18 -1.5 -1 0 1 true +small molecule DB08406 [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE 3.17 -3.8 5.79e-02 g/l 367.4066 106.84 112.22 38.49 2 7 2 15.87 3 0 5 1 true +small molecule DB08407 PLATENSIMYCIN 2.6 -4.5 1.39e-02 g/l 441.4737 133.16 116.81 44.67 5 7 4 2.96 -3.4 -1 5 1 true +small molecule DB08408 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate 1.53 -3.7 7.54e-02 g/l 362.485 104.73 93.56 39.78 11 4 4 10.07 -1.5 0 0 1 true +small molecule DB08409 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE 0.19 -3.4 1.45e-01 g/l 360.2564 158.75 82.06 32.43 10 7 3 1.89 -1.3 -2 1 1 true +small molecule DB08410 PARA-NITROBENZYL GLUTARYL GLYCINIC ACID 1.09 -3.6 8.18e-02 g/l 323.3013 141.32 79.6 31.48 9 6 3 3.65 -0.7 -1 1 1 true +small molecule DB08411 PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE 0.44 -3.5 1.08e-01 g/l 360.2564 158.75 81.72 32.07 9 7 3 1.81 -1.1 -2 1 1 true +small molecule DB08412 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID 1.18 -4.3 1.80e-02 g/l 402.3362 158.75 95.89 38.79 13 7 3 1.82 -0.27 -2 1 1 true +small molecule DB08413 METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER 0.8 -2.1 1.69e+00 g/l 217.1159 92.35 48.76 17.94 3 4 1 1.87 -1 1 1 true +small molecule DB08414 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE 3.29 -3.5 8.89e-02 g/l 306.771 77.83 81.72 29.79 3 4 1 3.63 0 3 1 true +small molecule DB08416 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE 1.71 -4.4 1.73e-02 g/l 460.565 148.01 109.42 47.5 5 7 2 10.34 -4.8 0 4 1 true +small molecule DB08418 (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate 2.65 -4.2 2.87e-02 g/l 469.553 119.66 121.2 49.05 4 6 1 10.85 4.81 0 5 1 true +small molecule DB08419 (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE 2.24 -2.5 8.22e-01 g/l 262.67 35.53 64.73 25.59 6 2 0 -4.9 0 1 1 true +small molecule DB08420 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID 1.26 -4 3.91e-02 g/l 434.296 139.68 115.6 45.92 8 6 4 12.55 7.7 1 3 1 true +small molecule DB08421 PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE 1.06 -1.4 7.41e+00 g/l 184.2786 41.13 53.19 21.62 2 2 2 15.86 8.88 1 1 1 true +small molecule DB08422 [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE 0.99 -3.4 1.72e-01 g/l 381.4714 100.35 108.95 40.54 8 5 3 15.29 8.86 2 3 1 true +small molecule DB08423 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE 2.56 -4.5 1.21e-02 g/l 380.4154 82.17 105.78 39.78 5 5 2 9.72 1 4 1 true +small molecule DB08424 [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE 1.58 -3.6 9.90e-02 g/l 371.3623 110.6 97.88 37.61 7 6 3 13.62 2.18 0 3 1 true +small molecule DB08425 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL 1.07 -1.4 7.43e+00 g/l 165.2322 46.25 49.67 18.92 3 2 2 14.92 9.47 1 1 1 true +small molecule DB08426 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE 1.28 -4 4.57e-02 g/l 427.5 108.05 106.85 43.92 4 5 2 8.63 5.5 0 5 1 true +small molecule DB08427 PREPHENIC ACID -0.31 -0.8 3.60e+01 g/l 226.1828 111.9 53.55 19.68 4 6 3 2.89 -2.1 -2 1 1 true +small molecule DB08428 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL 1.07 -1.4 7.43e+00 g/l 165.2322 46.25 49.67 18.87 3 2 2 14.92 9.47 1 1 1 true +small molecule DB08429 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide 1.97 -4.7 1.05e-02 g/l 478.004 109.57 125.44 49.35 8 5 2 14.03 8.92 1 3 1 true +small molecule DB08430 PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE -0.3 -1.4 1.30e+01 g/l 317.315 135.97 74.04 29.37 4 7 4 12.46 -3 0 2 1 true +small molecule DB08431 [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID -0.34 -0.68 4.05e+01 g/l 194.1654 74.6 45.26 18.54 5 4 2 2.09 -2.9 -1 0 1 true +small molecule DB08432 THYMIDINE-5'-THIOPHOSPHATE -0.58 -2 3.01e+00 g/l 338.274 128.56 74.28 29.86 4 6 4 1.82 -3.2 -2 2 1 true +small molecule DB08433 phenyl ethenesulfonate 1.6 -2.4 6.91e-01 g/l 184.212 43.37 44.95 17.26 3 2 0 -9.7 0 1 1 true +small molecule DB08434 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID -0.33 -2.5 8.90e-01 g/l 315.2158 133.16 70.5 27.92 5 6 4 1.78 -1.6 -3 2 1 true +small molecule DB08435 (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid 5.39 -5 3.00e-03 g/l 316.4345 54.37 98.45 37.87 11 3 1 4.66 -5 -1 1 0 +small molecule DB08436 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- 2.94 -3.2 2.04e-01 g/l 325.3651 88.08 90.3 35.02 5 6 1 18.6 5.07 0 4 1 true +small molecule DB08437 PUROMYCIN -0.1 -2.7 1.01e+00 g/l 471.5096 160.88 122.96 49.46 8 10 4 12.35 8.03 1 4 1 true +small molecule DB08438 (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID 4.39 -4.6 1.18e-02 g/l 432.5482 144.52 114.12 49.75 20 7 5 3.03 -3.6 -2 0 1 true +small molecule DB08439 parecoxib 3.42 -4.4 1.62e-02 g/l 370.422 89.27 98.9 38 4 4 1 4.24 0.42 -1 3 1 true +small molecule DB08440 N-1,10-phenanthrolin-5-ylacetamide 1.92 -3.6 6.30e-02 g/l 237.2566 54.88 68.76 25.07 1 3 1 13.53 4.64 0 3 1 true +small molecule DB08441 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE 1.84 -3.7 7.73e-02 g/l 384.252 96.01 89.24 33.7 0 6 3 10.18 5.09 0 3 1 true +small molecule DB08442 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol 2.79 -3.6 7.69e-02 g/l 297.3484 60.77 85.76 30.73 2 3 2 8.02 -0.88 0 3 1 true +small molecule DB08443 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol 2.08 -1.8 3.24e+00 g/l 219.1935 82.69 56.7 20.84 1 4 3 7.66 -3.5 0 2 1 true +small molecule DB08444 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile 4.39 -4.8 6.66e-03 g/l 420.262 87.48 107.67 38.07 4 4 1 10.27 1.91 0 4 1 true +small molecule DB08445 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE 2.77 -3.7 8.15e-02 g/l 401.385 77.16 102.53 39.29 4 6 1 9.44 1 4 1 true +small molecule DB08446 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile 4.37 -5.1 3.90e-03 g/l 458.671 87.48 107.65 38.93 4 4 1 10.21 1.89 0 4 1 true +small molecule DB08447 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL 2.07 -2.4 8.79e-01 g/l 232.3214 39.26 71.86 27.53 5 2 2 15.78 9.33 1 2 1 true +small molecule DB08448 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol 2.44 -3.3 1.88e-01 g/l 385.4219 127.07 117.42 39.75 2 8 3 10.16 3 0 5 1 true +small molecule DB08449 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid 3.47 -4.3 1.73e-02 g/l 377.34 68.01 86.8 33.52 4 4 1 3.66 4.37 -1 4 1 true +small molecule DB08450 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine 4.29 -4.7 6.90e-03 g/l 352.3919 79.38 115.09 38.35 3 5 2 14.1 2.94 0 5 1 true +small molecule DB08451 N-(QUINOLIN-8-YL)METHANESULFONAMIDE 1.15 -2.7 4.75e-01 g/l 222.264 59.06 56.66 22.03 1 3 1 7.25 3.7 0 2 1 true +small molecule DB08453 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE 3.41 -5.2 1.89e-03 g/l 287.3966 45.69 87.72 34.68 8 2 1 7.88 1.22 0 2 1 +small molecule DB08454 N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE 3.9 -4.3 1.57e-02 g/l 301.3452 66.49 102.16 33.54 3 4 2 11.96 4 0 4 1 true +small molecule DB08455 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID 5.08 -4.8 4.35e-03 g/l 300.3921 57.53 93.82 34.92 6 3 2 4.94 -5.9 -1 1 1 true +small molecule DB08456 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE 0.86 -5.3 2.01e-03 g/l 381.533 83.4 104.95 40.58 7 4 2 1.77 9.04 1 2 1 true +small molecule DB08457 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE 4.45 -4.4 1.74e-02 g/l 481.347 51.47 117.39 43.95 6 2 1 9.97 -3.3 0 3 1 true +small molecule DB08458 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE 5.38 -5.7 8.96e-04 g/l 400.309 29.54 106.27 41.08 8 3 0 8.98 1 3 1 +small molecule DB08459 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile 5.17 -4.9 5.27e-03 g/l 411.241 83.82 105.99 39.69 5 4 1 10.67 2.86 0 4 1 true +small molecule DB08460 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile 4.73 -4.8 6.91e-03 g/l 426.256 109.84 111.01 41.35 5 5 2 10.52 4.61 0 4 1 true +small molecule DB08461 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL 2.99 -3.1 2.17e-01 g/l 297.355 89.85 98.02 31.78 3 5 2 9.98 6.39 0 3 1 true +small molecule DB08462 N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE 2.74 -4.2 1.99e-02 g/l 290.3193 66.91 87.11 31.02 4 4 2 14.44 3.97 0 3 1 true +small molecule DB08463 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol 4.24 -4.4 1.77e-02 g/l 431.5334 100.78 128.75 49.6 9 7 3 14.34 5.58 0 4 1 true +small molecule DB08464 METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE 2.53 -4 3.99e-02 g/l 411.79 145.55 101.46 39.36 7 7 5 7.04 -4.1 0 2 1 true +small molecule DB08465 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE 2.39 -4 4.12e-02 g/l 397.807 120.47 100.31 39.21 8 7 3 7.08 4.35 0 2 1 true +small molecule DB08466 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol 2.45 -3.5 8.12e-02 g/l 230.2592 60.69 66.34 24.87 3 3 3 9.3 -5.4 0 2 1 true +small molecule DB08467 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID 5.75 -4.5 8.92e-03 g/l 300.4351 37.3 93.62 34.63 4 2 1 4.78 -1 2 1 true +small molecule DB08468 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 1.59 -2.6 8.23e-01 g/l 302.1926 133.52 70.61 26.34 0 6 4 5.54 -4.8 -2 4 1 true +small molecule DB08469 tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate 3.77 -3.7 6.87e-02 g/l 335.421 68.46 98.84 36.66 4 3 0 -3.3 0 3 1 true +small molecule DB08470 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole 3.32 -3.4 9.92e-02 g/l 239.2477 41.57 89.65 24.73 2 2 1 9.48 2.25 0 3 1 true +small molecule DB08471 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine 3.58 -3.6 8.25e-02 g/l 359.466 59.23 105.03 38.34 4 3 0 -2 0 4 1 true +small molecule DB08472 (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine 4.09 -5.3 1.70e-03 g/l 309.3261 21.26 80.37 30.32 7 2 1 9.8 1 2 1 true +small molecule DB08473 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole 1.01 -2.1 2.59e+00 g/l 319.141 87.74 71.17 29.31 2 5 3 12.46 5.24 0 3 1 true +small molecule DB08474 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN 2.1 -3 2.36e-01 g/l 242.3577 72.19 68.49 27.78 7 2 2 16.05 0.64 0 0 1 true +small molecule DB08475 [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE 1.15 -1.5 9.50e+00 g/l 278.2818 64.99 69.37 28.87 8 4 1 1.36 -4.1 -1 1 1 true +small molecule DB08476 3-AMINO-AZACYCLOTRIDECAN-2-ONE 2.24 -2.7 4.44e-01 g/l 212.3318 55.12 62.22 25.19 0 2 2 14.93 8.44 1 1 1 true +small molecule DB08477 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 1.74 -4.6 1.00e-02 g/l 435.881 88.18 104.74 43.41 5 5 1 13.6 -1.6 0 4 1 true +small molecule DB08478 N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide 2.17 -4.1 2.46e-02 g/l 279.649 97.78 83.68 23.14 2 5 5 9.77 2 1 1 true +small molecule DB08479 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide -0.15 -3.2 1.37e-01 g/l 237.2584 116.24 85.83 24.62 3 7 5 9.96 2 1 1 true +small molecule DB08480 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN 3.05 -3.4 8.27e-02 g/l 187.2377 32.59 57.49 21.18 2 2 1 9.68 6.39 0 2 1 true +small molecule DB08481 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE 2.31 -3.9 4.35e-02 g/l 362.423 88.74 93.98 35.52 2 4 1 9.98 -2.7 0 3 1 true +small molecule DB08482 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER 1.14 -3.1 3.02e-01 g/l 401.4977 133.83 103.24 43.31 13 5 4 8.9 -0.4 0 0 1 true +small molecule DB08484 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE 0.68 -2.9 3.56e-01 g/l 275.348 101.29 68.53 26.73 3 4 4 4.35 2.11 -1 1 1 true +small molecule DB08485 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID 1.8 -3.6 8.93e-02 g/l 358.408 97.99 96.26 36.7 4 5 4 3.29 -3.2 -1 3 1 true +small molecule DB08486 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID 3.12 -5.1 2.70e-03 g/l 341.4009 75.63 97.48 37.38 6 4 2 3.56 -4.7 -1 2 1 true +small molecule DB08487 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE 2.3 -4.6 1.06e-02 g/l 462.973 107.56 127.33 46.53 4 5 2 17.01 11.41 1 4 1 true +small molecule DB08488 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE 2.03 -4.2 2.67e-02 g/l 436.936 86.37 107.79 43.41 4 4 1 13.9 8.33 1 4 1 true +small molecule DB08489 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE 2.93 -4.5 1.39e-02 g/l 456.5777 112.46 126.81 50.08 6 4 4 8.9 -0.71 0 3 1 true +small molecule DB08490 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE 2.41 -4.6 1.15e-02 g/l 425.883 101.93 104.02 41.11 6 5 2 8.82 -4.1 0 3 1 true +small molecule DB08491 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE 1.72 -4 4.10e-02 g/l 391.438 101.93 98.79 38.47 6 5 2 8.89 -4.1 0 3 1 true +small molecule DB08492 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID 5.09 -5.1 1.87e-03 g/l 256.3395 37.3 76.74 30.78 8 2 1 4.07 -1 1 1 +small molecule DB08493 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID 3.32 -4.6 1.13e-02 g/l 441.5631 100.43 123.22 48.72 6 4 3 4.44 -0.75 -1 3 1 true +small molecule DB08494 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate 2.93 -4.8 6.93e-03 g/l 453.963 109.57 116.38 46.51 5 5 2 9.6 -0.87 0 3 1 true +small molecule DB08495 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE 2.33 -4.7 1.03e-02 g/l 462.973 107.56 127.33 46.66 4 5 2 17.01 11.48 1 4 1 true +small molecule DB08497 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate 1.91 -4.5 1.26e-02 g/l 366.3243 118.64 94.33 34.93 5 5 2 5.51 -7 -1 3 1 true +small molecule DB08498 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate 2.5 -5.1 3.30e-03 g/l 400.769 118.64 99.14 37.08 5 5 2 5.51 -7 -1 3 1 true +small molecule DB08499 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide 1.83 -4.3 1.99e-02 g/l 427.3825 130.67 109.35 41.68 8 6 3 5.64 -4.1 -1 3 1 true +small molecule DB08500 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol 0.14 -1.9 4.45e+00 g/l 347.3624 111.41 97.64 34.96 2 7 5 12.07 4.18 0 4 1 true +small molecule DB08501 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE 0.34 -1.7 3.99e+00 g/l 218.2502 76.66 54.37 23.25 8 2 2 15.33 0 0 1 true +small molecule DB08502 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE 4.76 -5.1 3.87e-03 g/l 451.369 83.03 115.68 45.41 8 3 1 14.18 5.53 0 3 1 true +small molecule DB08503 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol -0.33 -1.1 2.79e+01 g/l 311.3303 111.41 86.24 31.4 2 7 5 12.07 4.17 0 3 1 true +small molecule DB08504 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM 1.3 -3.6 1.09e-01 g/l 424.4713 96.83 125.43 44.19 5 5 1 18.09 6.94 0 4 1 true +small molecule DB08505 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate 2.44 -4.7 7.78e-03 g/l 429.306 104.73 99.84 40.87 12 4 3 8.91 -0.78 0 1 1 true +small molecule DB08506 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine -0.13 -4.1 3.62e-02 g/l 418.4232 129.72 110.43 41.88 10 6 4 -0.037 9.56 -1 2 1 true +small molecule DB08507 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID 2.35 -4.7 7.15e-03 g/l 374.4137 69.64 104.41 38.83 8 3 2 8.72 4.55 0 2 1 true +small molecule DB08508 N-BENZOYL-D-ALANINE 0.88 -2 2.07e+00 g/l 193.1992 66.4 50.61 19.45 3 3 2 3.66 -1.3 -1 1 1 true +small molecule DB08509 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE 4.48 -4.3 1.66e-02 g/l 308.803 36.28 84.44 33.99 9 3 0 6.79 0 2 1 true +small molecule DB08510 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE 4.37 -5.4 1.75e-03 g/l 418.5662 80.67 112.95 48.06 6 4 1 4.11 -6.9 -1 4 1 true +small molecule DB08511 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 0.28 -3 2.27e-01 g/l 215.2114 96.16 59.54 21.94 0 4 3 11.06 4.97 0 3 1 true +small molecule DB08512 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 3.13 -4.5 1.19e-02 g/l 356.3806 108.19 105.83 38.81 3 5 4 11.13 4.84 0 5 1 true +small molecule DB08513 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID 3.15 -4.2 2.19e-02 g/l 377.3966 130.23 105.38 39.47 7 7 4 3.27 3.95 -1 3 1 true +small molecule DB08514 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 2.02 -3.4 1.24e-01 g/l 312.35 108.19 86.27 32.74 3 5 4 10.91 4.85 0 4 1 true +small molecule DB08515 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE 0.67 -2.1 2.09e+00 g/l 279.3315 75.63 73.39 28.77 3 4 2 10.76 -2.1 0 3 1 true +small molecule DB08516 (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] 2.89 -5.1 2.33e-03 g/l 300.3275 64.68 83.29 31.73 6 3 1 15.36 3.88 0 2 1 true +small molecule DB08517 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one 2.86 -3.5 8.83e-02 g/l 286.2794 75.99 75.77 29.41 2 5 2 9.33 -3.9 0 3 1 true +small molecule DB08519 N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine 4.12 -4.3 1.84e-02 g/l 406.4378 106.21 113.95 42.22 7 8 3 13.16 5.15 0 4 1 true +small molecule DB08520 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE 3.86 -5.4 1.57e-03 g/l 437.5696 89.98 116.68 48.74 0 4 0 -2.6 0 2 1 +small molecule DB08521 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE 3.05 -4 3.84e-02 g/l 377.435 58.64 116.31 40 4 3 1 11.91 5.16 0 4 1 true +small molecule DB08522 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE 4.12 -4.6 7.43e-03 g/l 293.3381 30.71 83.69 30.69 4 2 0 5.5 0 4 1 true +small molecule DB08523 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL 0.88 -1.2 1.15e+01 g/l 181.2316 43.7 51.53 20.3 5 3 2 13.45 0.19 0 1 1 true +small molecule DB08524 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE 1.85 -3.8 4.17e-02 g/l 285.2946 66.84 77.76 29.06 6 4 1 8.27 -4.9 0 2 1 true +small molecule DB08525 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE 0.91 -1.8 3.35e+00 g/l 194.2304 53.43 52.62 20.96 4 3 1 8.51 5.28 0 1 1 true +small molecule DB08526 CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE 2.26 -4 3.93e-02 g/l 408.5316 96.89 111.67 46.27 13 4 3 13.38 -2.8 0 1 1 true +small molecule DB08527 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE 1.02 -3.1 2.61e-01 g/l 356.359 149.75 91.63 34.41 3 5 3 10.67 0.9 0 4 1 true +small molecule DB08528 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE 2.19 -4 2.97e-02 g/l 286.349 83.95 80.09 29.34 2 4 1 18.65 0.96 0 2 1 true +small molecule DB08529 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID) 3.08 -2.4 1.57e+00 g/l 396.3958 115.06 104.19 41.54 14 6 4 1.15 -2 0 1 true +small molecule DB08530 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE -0.43 -2.6 1.06e+00 g/l 355.4142 78.29 110.52 38.19 3 4 1 8.79 1 4 1 true +small molecule DB08531 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.92 -5 3.40e-03 g/l 370.235 55.11 110.05 37.36 4 4 1 5.02 0 4 1 true +small molecule DB08532 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine 3.18 -4.2 1.78e-02 g/l 319.3357 55.11 91.72 33.2 4 4 1 15.74 4.89 0 4 1 true +small molecule DB08533 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine 1.43 -3.7 4.32e-02 g/l 239.2758 55.11 71.89 25.84 3 4 1 16.1 5.15 0 3 1 true +small molecule DB08534 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.25 -4.3 1.77e-02 g/l 319.3357 55.11 100.66 33.15 4 4 1 5.02 0 4 1 true +small molecule DB08535 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.77 -4.7 7.87e-03 g/l 380.241 55.11 108.06 36.65 4 4 1 4.82 0 4 1 true +small molecule DB08536 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine 3.09 -4.8 5.77e-03 g/l 380.241 55.11 109.46 36.51 4 4 1 1.51 0 4 1 true +small molecule DB08537 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine 2.98 -4.8 6.34e-03 g/l 380.241 55.11 99.95 36.56 4 4 1 5.81 0 4 1 true +small molecule DB08538 N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine 3.11 -4.2 2.18e-02 g/l 381.382 94.02 113.98 38.4 5 6 2 16.58 3.27 0 4 1 true +small molecule DB08539 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 3.99 -4.6 7.94e-03 g/l 341.4091 55.11 112.83 38.34 5 4 1 4.84 0 5 1 true +small molecule DB08540 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER 3.6 -3.5 1.18e-01 g/l 388.507 58.03 107.38 41.96 4 5 0 5.55 0 4 1 true +small molecule DB08541 [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid 2.01 -3.3 1.30e-01 g/l 286.2794 83.83 77.35 29.21 2 5 2 3.73 -4.4 -1 3 1 true +small molecule DB08542 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione 3.17 -4 3.06e-02 g/l 316.3915 74.6 88.19 34.68 3 4 2 9.44 -6.3 0 3 1 true +small molecule DB08543 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE 4.32 -3.3 1.90e-01 g/l 395.5377 48.83 117.4 46.2 7 5 1 14.08 7.25 1 4 1 true +small molecule DB08544 (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine 4.09 -5.3 1.70e-03 g/l 309.3261 21.26 80.37 30.34 7 2 1 9.8 1 2 1 true +small molecule DB08545 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE 2.51 -3.8 5.69e-02 g/l 332.3108 78.46 89.17 33.51 6 3 1 1.89 -4.4 -1 2 1 true +small molecule DB08546 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE 0.58 -3.6 1.00e-01 g/l 448.4712 129.18 128.21 46.02 4 8 3 14.83 11.48 2 6 1 true +small molecule DB08547 PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE 3.2 -4.7 8.50e-03 g/l 430.5339 97.74 114.34 46.94 6 5 1 4.22 -4.8 -1 4 1 true +small molecule DB08548 [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE 1.15 -1.5 9.50e+00 g/l 278.2818 64.99 69.37 28.82 8 4 1 1.36 -4.1 -1 1 1 true +small molecule DB08549 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER 0.06 -3.8 7.08e-02 g/l 419.452 125.04 104.89 42.11 5 5 3 -1.4 -4.4 -1 3 1 true +small molecule DB08550 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE 2.68 -3.2 1.39e-01 g/l 202.08 12.03 52.23 19.82 0 1 1 8.35 1 2 1 true +small molecule DB08551 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID 1.22 -4 2.97e-02 g/l 319.141 106.86 76.53 31.81 6 5 4 4.03 -3 -1 2 1 true +small molecule DB08552 (1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid 1.78 -3.9 3.73e-02 g/l 275.131 69.56 69.27 28.59 5 3 3 12.72 -3 0 2 1 true +small molecule DB08553 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime 2.39 -4 3.87e-02 g/l 373.4509 75.33 120.35 41.93 3 5 2 8.37 10.13 1 5 1 true +small molecule DB08554 N-(3-carboxypropanoyl)-L-norvaline -0.1 -1.4 9.55e+00 g/l 217.2191 103.7 49.96 21.3 7 5 3 3.64 -1.5 -2 0 1 true +small molecule DB08555 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline 5.32 -5.8 5.39e-04 g/l 350.638 21.59 85.79 32.32 2 2 0 5.21 0 3 1 true +small molecule DB08556 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID 3.45 -4.7 9.30e-03 g/l 435.537 100.54 109.12 43.69 5 5 2 3.8 -7.8 -1 3 1 true +small molecule DB08557 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide 3.09 -4.4 1.36e-02 g/l 377.4363 86.35 120.75 41.99 6 4 2 15.32 2.28 0 4 1 true +small molecule DB08558 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL 1.85 -1.9 3.67e+00 g/l 308.434 90.15 79.12 35.6 9 5 4 12.48 -3 0 1 1 true +small molecule DB08559 N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylacetamide 0.75 -1.8 6.20e+00 g/l 352.405 106.94 85.85 35.04 4 5 4 3.35 -2.6 -1 3 1 true +small molecule DB08560 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE 4.43 -4.8 7.28e-03 g/l 417.452 63.99 102.59 39.62 4 3 1 6.31 1.42 -1 4 1 true +small molecule DB08561 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE 3.17 -4.3 1.76e-02 g/l 392.428 66.92 116.68 39.88 6 3 0 -5.2 0 4 1 true +small molecule DB08562 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID 3.13 -5.4 1.33e-03 g/l 309.3591 66.4 91.87 35.04 7 3 2 4.21 -3.8 -1 2 1 true +small molecule DB08564 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide 3.81 -4.6 1.17e-02 g/l 426.31 70.15 113.91 42.29 6 5 2 14.36 8.81 1 3 1 true +small molecule DB08565 L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID 1.35 -3.8 4.46e-02 g/l 274.1 89.79 71.43 28.24 4 4 4 12.74 -0.46 -1 2 1 true +small molecule DB08566 D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID 1.35 -3.8 4.46e-02 g/l 274.1 89.79 71.43 28.47 4 4 4 12.74 -0.46 -1 2 1 true +small molecule DB08567 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine 5.06 -6.3 1.45e-04 g/l 306.23 12.03 85.74 32.45 2 1 1 9.85 1 3 1 +small molecule DB08568 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE 3.39 -5.4 1.35e-03 g/l 358.4363 76.82 107.09 40.41 6 4 2 14.17 9.29 1 4 1 true +small molecule DB08569 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE 4.16 -5.3 2.18e-03 g/l 437.332 76.82 114.72 44.09 6 4 2 14.17 9.28 1 4 1 true +small molecule DB08570 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID 1.41 -2.6 6.33e-01 g/l 240.1696 132.45 57.48 20.88 3 6 3 3.61 -4.7 -1 1 1 true +small molecule DB08571 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID 0.79 -1.9 2.82e+00 g/l 210.1867 112.65 54.86 19.97 2 5 4 4.65 2.16 -1 1 1 true +small molecule DB08572 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE 3.16 -3.9 4.71e-02 g/l 370.4057 145.58 103.34 39.07 7 7 3 11.61 3.72 0 3 1 true +small molecule DB08573 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID 3 -4.2 1.99e-02 g/l 317.769 83.47 71.84 28.3 3 4 2 3.06 -1 2 1 true +small molecule DB08574 (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE 3.67 -4.3 1.36e-02 g/l 291.313 29.43 67.07 25.08 3 2 1 5.65 -5.1 -1 2 1 true +small molecule DB08575 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM 0.64 -5.4 1.35e-03 g/l 270.373 42.82 80.21 29.39 4 1 3 10.07 5.64 0 3 1 true +small molecule DB08576 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE 0.69 -2.2 1.14e+00 g/l 197.2343 68.02 53.14 20.96 4 4 1 14.72 7.35 1 1 1 true +small molecule DB08577 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE 2.09 -3.1 2.14e-01 g/l 296.3205 82.19 85.32 31.86 4 3 3 4.15 -2.1 -1 3 1 true +small molecule DB08578 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid 0.61 -2.9 3.68e-01 g/l 273.083 79.29 57.59 22.62 4 4 2 3.17 2.09 -1 1 1 true +small molecule DB08579 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline 3.18 -3.2 2.06e-01 g/l 311.217 46.33 78.34 30.01 1 2 1 2.44 0 2 1 true +small molecule DB08580 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline 4.45 -5.2 2.61e-03 g/l 393.705 46.33 98.64 36.89 3 2 1 2.3 0 3 1 true +small molecule DB08581 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid 2.7 -4.2 2.32e-02 g/l 411.29 86.71 99.39 39.26 5 4 2 3.04 0.05 -1 2 1 true +small molecule DB08582 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide 2.59 -3.6 1.08e-01 g/l 480.395 78.95 120.08 48.05 5 4 1 12.6 0.085 0 3 1 true +small molecule DB08583 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide 2.86 -4 3.81e-02 g/l 374.439 92.83 122.31 40.76 4 4 2 14.71 3.8 0 4 1 true +small molecule DB08584 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline 2.94 -4.3 1.77e-02 g/l 359.408 73.79 123.74 36.59 3 5 0 4.26 0 5 1 true +small molecule DB08585 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate 0.52 -3.3 2.20e-01 g/l 456.491 162.26 109.48 46.57 16 7 5 1.79 -1.5 -2 0 1 true +small molecule DB08586 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate 1.46 -4.1 3.96e-02 g/l 484.544 162.26 118.68 50.77 18 7 5 1.79 -1.5 -2 0 1 true +small molecule DB08587 SINAPINATE 1.63 -2.5 6.31e-01 g/l 224.21 75.99 57.97 22.32 4 5 2 3.61 -4.6 -1 1 1 true +small molecule DB08588 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE 1.64 -3.7 7.72e-02 g/l 359.4243 85.72 106.65 38.39 3 5 1 8.32 1 4 1 true +small molecule DB08589 SYRINGATE 1.84 -1.9 2.64e+00 g/l 212.1993 64.99 52.99 20.61 4 4 1 8.44 -4.6 0 1 1 true +small molecule DB08590 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE 3.51 -4.5 1.52e-02 g/l 440.4492 139.27 118.19 46.79 9 6 2 10.62 2.39 0 3 1 true +small molecule DB08591 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE 2.03 -3.6 8.13e-02 g/l 318.348 75.71 81.02 31.55 3 5 1 3.78 -4 -1 3 1 true +small molecule DB08592 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile 3.8 -4.5 1.16e-02 g/l 366.4185 97.42 111.74 40.78 5 6 2 12.93 5.16 0 3 1 +small molecule DB08593 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE 0.16 -1.5 6.34e+00 g/l 212.226 66.48 49.42 19.36 1 3 1 3.78 -1 2 1 true +small molecule DB08594 TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE 0.46 -1.3 8.91e+00 g/l 171.197 65.36 43.95 17.61 3 3 1 9.76 0 0 1 true +small molecule DB08595 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL 4.76 -3.9 3.55e-02 g/l 258.3554 29.46 77.62 29.41 1 2 1 9.47 -4.2 0 3 1 true +small molecule DB08596 5'-deoxy-5'-piperidin-1-ylthymidine 0.15 -1.1 2.55e+01 g/l 309.3608 82.11 79.28 32.59 3 5 2 9.98 8.66 1 3 1 true +small molecule DB08597 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine 3.84 -4.4 1.48e-02 g/l 399.4882 55.55 128.51 45.75 6 5 0 8.81 1 5 1 true +small molecule DB08598 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE 3.22 -4 3.13e-02 g/l 321.868 18.51 96.02 35.61 2 1 1 8.11 6.56 0 3 1 true +small molecule DB08599 N-[(4-methoxyphenyl)sulfonyl]-D-alanine 0.37 -2 2.67e+00 g/l 259.279 92.7 60.15 24.37 4 5 2 2.67 -4.8 -1 1 1 true +small molecule DB08600 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE 3.23 -4 3.10e-02 g/l 321.868 18.51 96.02 35.3 2 1 1 8.23 6.53 0 3 1 true +small molecule DB08601 tributylstannanyl 6.17 -3.5 8.82e-02 g/l 290.05 0 58.42 27.18 9 0 0 0 0 1 true +small molecule DB08602 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one 3.14 -4.6 7.90e-03 g/l 304.315 32.67 80.42 28.43 1 2 0 -2.8 0 3 1 true +small molecule DB08603 N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide 0.82 -3.8 5.50e-02 g/l 332.846 89.26 84.35 34.06 8 4 2 10.4 9.78 1 1 1 true +small molecule DB08604 Triclosan 5.53 -4.7 6.05e-03 g/l 289.542 29.46 68.69 25.92 2 1 1 7.68 -6.7 0 2 1 true 7.9 The terminal plasma half life of triclosan is 21 h (Sandborgh-Englund et al., 2006). +small molecule DB08605 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL 1.31 -3.4 1.15e-01 g/l 272.152 72.19 62.85 27.33 2 4 1 6.09 1.24 -1 2 1 true +small molecule DB08606 (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL -0.07 -2.5 9.96e-01 g/l 293.388 91.06 82.52 31.34 4 5 3 13.47 8.71 1 3 1 true +small molecule DB08607 (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE 4.16 -5.6 1.21e-03 g/l 441.54 84.86 120.99 47.21 5 5 2 6.61 -4.6 -1 4 1 +small molecule DB08608 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE 1.82 -4 3.66e-02 g/l 383.3649 84.64 91.42 35.87 3 4 1 9.55 -0.088 0 2 1 true +small molecule DB08609 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE 3.17 -4.8 7.34e-03 g/l 430.441 86.71 104.05 40.37 6 4 2 9.45 -5.2 0 2 1 true +small molecule DB08610 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE 3.58 -5.9 4.19e-04 g/l 360.878 64.35 102.11 40.66 8 3 2 14.54 9.16 1 2 1 true +small molecule DB08611 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL 3.04 -4 2.97e-02 g/l 268.2311 29.46 64.6 23.76 4 2 1 15.1 -2.8 0 2 1 true +small molecule DB08612 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE 4.68 -5.3 1.16e-03 g/l 256.328 17.07 62.01 26.5 10 1 0 12.48 -9.7 0 0 1 true +small molecule DB08613 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL 2.62 -3.6 1.16e-01 g/l 423.409 78.59 99.84 40.36 4 4 2 7.11 5.68 0 4 1 true +small molecule DB08614 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE 2.45 -4.9 6.59e-03 g/l 488.481 124.68 115.91 45.15 8 6 3 8.17 0.23 0 2 1 true +small molecule DB08615 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM -0.21 -5.1 2.40e-03 g/l 285.384 27.35 94.11 32.33 2 2 1 8.93 3.37 1 3 1 true +small molecule DB08617 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE -0.9 -2.8 3.63e-01 g/l 247.2137 63.32 55.54 21.67 5 3 2 2.14 9.44 0 1 1 true +small molecule DB08618 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER 0.91 -1.6 9.49e+00 g/l 339.3233 76.07 84.81 33.8 5 4 1 2.12 8.77 0 3 1 true +small molecule DB08619 TESTOSTERONE HEMISUCCINATE 3.41 -4.7 8.44e-03 g/l 388.4972 80.67 104.47 43.5 5 4 1 4.31 -4.8 -1 4 1 true +small molecule DB08620 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide 1.91 -2.7 4.58e-01 g/l 252.723 52.28 67.05 24.48 2 4 0 1.62 0 2 1 true +small molecule DB08621 THIAMPHENICOL 0.33 -2.2 2.27e+00 g/l 356.222 103.7 79.88 32.29 6 5 3 7.65 -2.8 0 1 1 true +small molecule DB08622 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL 4.71 -6.5 1.41e-04 g/l 452.048 23.47 124.89 47.82 6 2 1 13.96 8.69 1 4 1 +small molecule DB08623 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID 1.07 -3.8 5.34e-02 g/l 354.401 116.06 83.89 32.9 6 6 3 3.62 0.098 -2 2 1 true +small molecule DB08624 BENZOTHIAZOLE 0.59 -3.4 1.30e-01 g/l 291.372 117.88 88.29 30.44 6 6 4 16.52 12 1 2 1 true +small molecule DB08626 Thiorphan 1.78 -2.8 4.45e-01 g/l 253.317 66.4 67.15 25.93 6 3 3 4.02 -1.8 -1 1 1 true +small molecule DB08627 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE 2.68 -3.2 1.51e-01 g/l 224.319 37.3 67.69 24.79 2 2 1 6.87 -6.1 -1 1 1 true +small molecule DB08628 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE 1.93 -2.5 5.82e-01 g/l 196.266 37.3 57.73 20.57 2 2 1 6.76 -6.1 -1 1 1 true +small molecule DB08629 N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE 1.4 -1.2 1.38e+01 g/l 225.3736 32.5 69.33 28.24 4 3 1 9.65 2 2 1 true +small molecule DB08631 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE 2.38 -4.4 1.37e-02 g/l 322.81 58.2 84.25 31.66 2 3 2 7.74 8.83 1 3 1 true +small molecule DB08632 1,3,5-BENZENETRICARBOXYLIC ACID 0.87 -2.4 8.37e-01 g/l 210.1403 111.9 47.83 18.34 3 6 3 3.14 -3 1 1 true +small molecule DB08633 (CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXASPIRO[2.5]OCT-6-YL ESTER 2.52 -4.2 2.34e-02 g/l 401.882 89.69 98.45 41.47 7 5 1 7.31 -3.7 0 3 1 true +small molecule DB08634 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL 3.42 -4.7 7.88e-03 g/l 364.4376 58.64 105.28 39.6 7 3 1 10.23 -3.9 0 3 1 true +small molecule DB08635 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID 4.41 -5.3 1.74e-03 g/l 354.3997 86.36 103.41 39.61 9 5 1 4.69 5.46 -1 2 1 true +small molecule DB08636 (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID 1.86 -2.5 6.23e-01 g/l 192.1681 74.6 50.39 18.48 3 4 2 2.93 -6.4 -1 1 1 true +small molecule DB08637 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID 1.88 -2.9 2.84e-01 g/l 206.1947 63.6 54.87 20.46 4 4 1 3.03 -4.8 -1 1 1 true +small molecule DB08638 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL 0.43 -1.9 2.51e+00 g/l 222.2405 80.64 60.86 22.94 4 4 3 11.4 9.31 1 2 1 true +small molecule DB08639 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE 4.12 -4.3 1.70e-02 g/l 329.3984 73.63 100.8 37.16 4 5 2 12.93 5.16 0 3 1 +small molecule DB08640 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID 0.43 -2.4 1.20e+00 g/l 313.369 100.54 78.03 31.01 7 5 2 3.58 -7 -1 1 1 true +small molecule DB08641 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID 0.59 -3.4 1.25e-01 g/l 344.34 146.36 80.31 31.27 8 7 2 3.12 -7 -1 1 1 true +small molecule DB08642 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine 1.3 -3.2 2.37e-01 g/l 375.4653 107.36 106.33 41.65 6 8 3 7.43 1 3 1 true +small molecule DB08643 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER 3.21 -5.4 1.65e-03 g/l 457.586 96.53 126.61 50.29 12 4 4 9.97 7.62 1 2 1 true +small molecule DB08644 {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER 1.11 -2.7 8.26e-01 g/l 433.563 121.88 108.25 46.01 9 5 2 10.36 -3.1 0 1 1 true +small molecule DB08645 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE 0.86 -3 4.15e-01 g/l 380.656 118.36 77.44 32 2 5 3 8.32 -4.1 0 2 1 true +small molecule DB08646 TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL 2.5 -3.5 1.08e-01 g/l 310.3504 103.17 92.16 33.85 6 5 5 9.4 7.64 1 3 1 true +small molecule DB08647 TRAZEOLIDE 4.56 -5.5 8.98e-04 g/l 316.4345 54.37 92.55 36.76 5 3 1 3.93 -7.5 -1 2 1 true +small molecule DB08648 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID -0.14 -0.47 7.81e+01 g/l 228.1987 104.06 51.19 20.43 2 6 3 3.31 -3.3 -2 2 1 true +small molecule DB08649 (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL 0.72 -1.5 5.89e+00 g/l 176.2151 62.04 51.51 18.93 2 2 3 14.15 8.92 1 2 1 true +small molecule DB08650 (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID -0.14 -0.47 7.81e+01 g/l 228.1987 104.06 51.19 20.32 2 6 3 3.31 -3.3 -2 2 1 true +small molecule DB08651 3'-THIO-THYMIDINE-5'-PHOSPHATE -0.66 -2.4 1.25e+00 g/l 338.274 125.4 72.44 29.53 4 6 4 1.28 -4.2 -2 2 1 true +small molecule DB08652 2-(1H-INDOL-3-YL)ACETAMIDE 1.17 -2 1.67e+00 g/l 174.1992 58.88 50.27 18.23 2 1 2 15.94 -2.5 0 2 1 true +small molecule DB08653 2-(1H-INDOL-3-YL)ETHANAMINE 1.21 -2.1 1.34e+00 g/l 160.2157 41.81 50.37 18.34 2 1 2 17.17 9.73 1 2 1 true +small molecule DB08654 TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL 0.28 -1.2 1.08e+01 g/l 163.2163 46.25 48.07 18.05 0 2 2 13.89 9.42 1 2 1 true +small molecule DB08655 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE 2.7 -3.1 1.88e-01 g/l 227.2585 39.07 64.56 24.52 0 2 0 15.91 -3.6 0 3 1 true +small molecule DB08656 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide 3.79 -5.7 5.72e-04 g/l 304.3856 55.12 95.26 34.34 3 2 2 15.62 3.77 0 3 1 true +small molecule DB08657 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID 2.71 -5.3 2.47e-03 g/l 482.535 142.12 123.38 49.17 9 7 4 3.58 5.19 -1 4 1 true +small molecule DB08658 ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE 0.28 -0.59 4.64e+01 g/l 181.1699 49.77 44.71 17.93 5 2 1 3.02 -1 0 1 true +small molecule DB08659 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide 1.48 -3.8 4.87e-02 g/l 330.362 131.07 87.88 33.21 3 4 4 10.09 2.87 0 3 1 true +small molecule DB08660 1,2,5,8-tetrahydroxyanthracene-9,10-dione 2.2 -2.7 5.49e-01 g/l 272.2097 115.06 69.07 25.07 0 6 4 7.5 -4.4 0 3 1 true +small molecule DB08661 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione -0.4 -0.87 3.99e+01 g/l 295.3342 82.11 74.68 30.16 3 5 2 9.99 8.78 1 3 1 true +small molecule DB08662 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE 4.76 -5.2 2.25e-03 g/l 373.24 46.53 93.82 35.5 3 2 1 6 -6.7 -1 3 1 true +small molecule DB08663 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE 3.79 -4 2.96e-02 g/l 310.3438 55.76 88.11 33.2 4 3 1 6.54 -4.8 -1 3 1 true +small molecule DB08664 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER 3.59 -5 4.64e-03 g/l 452.4996 113.96 124.74 48.24 8 4 3 6.26 -6.6 -1 3 1 true +small molecule DB08665 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE 2.08 -3.1 2.55e-01 g/l 298.2967 82.26 82.26 29.6 2 5 0 3.73 0 3 1 true +small molecule DB08666 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine 2.97 -4.3 1.34e-02 g/l 268.198 99.31 83.5 22.28 3 6 2 3.9 0 2 1 true +small molecule DB08667 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine 2.21 -4.1 1.74e-02 g/l 218.1905 99.31 77.74 19.84 2 6 2 4.19 0 2 1 true +small molecule DB08668 3-(5-amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid 1.44 -3.6 6.61e-02 g/l 244.2095 136.61 84.78 22.74 3 8 3 3.99 4.95 -1 2 1 true +small molecule DB08669 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE 0.92 -3.4 1.64e-01 g/l 393.4772 130.75 104.4 41.48 10 5 4 11.97 8.12 1 1 1 true +small molecule DB08670 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE 1.61 -4.1 3.08e-02 g/l 421.5304 130.75 113.55 46.24 11 5 4 11.98 8.12 1 1 1 true +small molecule DB08671 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE 3.04 -4.3 1.32e-02 g/l 268.198 99.31 83.5 22.01 3 6 2 3.91 0 2 1 true +small molecule DB08672 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE 2.68 -5.1 2.61e-03 g/l 328.3806 72.19 92.28 35.19 8 3 2 14.76 8.23 1 2 1 true +small molecule DB08673 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE 2.48 -3.4 1.08e-01 g/l 297.396 85.08 75.44 30.65 4 4 2 10.71 3.86 0 2 1 true +small molecule DB08674 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE 2.51 -3.6 1.00e-01 g/l 435.4772 83.18 124.12 44.76 0 4 1 17.65 6.68 0 6 1 true +small molecule DB08675 (6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID 5.96 -6.1 2.70e-04 g/l 332.4803 62.02 99.23 40.17 12 4 1 4.39 1.06 -1 2 0 +small molecule DB08676 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE 2.43 -3.6 1.16e-01 g/l 453.5356 83.18 129.92 49.25 0 5 1 17.66 7.61 1 6 1 true +small molecule DB08677 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE 1.77 -2.9 3.67e-01 g/l 261.343 54.35 73.64 27.74 3 4 1 10.07 4.87 0 2 1 true +small molecule DB08678 (4-ETHYLPHENYL)SULFAMIC ACID 0.59 -2.2 1.30e+00 g/l 201.243 66.4 49.62 19.85 2 3 2 -0.95 -9.8 -1 1 1 true +small molecule DB08679 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE 4.07 -4.4 1.23e-02 g/l 335.848 34.4 97.63 35.62 5 1 1 10.85 -2.8 0 2 1 +small molecule DB08680 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE 5.11 -4.6 8.43e-03 g/l 350.863 46.76 100.74 36.85 5 2 1 10.87 2.52 0 2 1 +small molecule DB08681 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE 4.11 -5.1 2.68e-03 g/l 315.816 47.56 85.7 32.62 6 2 1 10.65 -2.1 0 1 1 true +small molecule DB08682 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE 3.5 -4.2 2.13e-02 g/l 355.836 64.63 95.09 36.18 5 3 1 12.89 -2.1 0 2 1 true +small molecule DB08683 REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE 3.2 -3.8 6.22e-02 g/l 393.3942 65.26 110.25 41.47 0 3 1 8.03 -4.4 0 8 1 true +small molecule DB08684 O-DECYL HYDROGEN THIOCARBONATE 5.54 -4.7 4.71e-03 g/l 218.356 26.3 62.16 26.88 10 1 1 3 -1 0 1 true +small molecule DB08685 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine 1.52 -1.1 1.37e+01 g/l 191.2728 32.5 61.42 22.49 1 3 1 9.72 1 2 1 true +small molecule DB08686 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE 4.96 -4.2 1.94e-02 g/l 312.4028 46.53 92.82 35.2 3 2 1 7.59 -6 0 3 1 true +small molecule DB08687 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE 2.39 -3.2 1.67e-01 g/l 280.664 99.52 67.89 25.93 3 5 3 3.18 -2.1 -1 2 1 true +small molecule DB08688 undecan-2-one 4.25 -4.2 1.18e-02 g/l 170.2918 17.07 53.03 22.66 8 1 0 19.64 -7.3 0 0 1 true +small molecule DB08689 UBIQUINONE-1 2.2 -3 2.39e-01 g/l 250.2903 52.6 72.38 26.85 4 4 0 -4.7 0 1 1 true +small molecule DB08690 UBIQUINONE-2 3.75 -4.5 1.00e-02 g/l 318.4073 52.6 96.18 35.78 7 4 0 -4.7 0 1 1 true +small molecule DB08691 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate 3.53 -4 3.59e-02 g/l 338.189 81.04 86.6 32.76 4 3 1 2.04 0 2 1 true +small molecule DB08692 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID 0.76 -3.1 2.15e-01 g/l 258.486 89.79 59.79 25.22 4 4 4 11.6 -0.46 -1 1 1 true +small molecule DB08693 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID 0.76 -3.1 2.15e-01 g/l 258.486 89.79 59.79 25.33 4 4 4 11.6 -0.46 -1 1 1 true +small molecule DB08694 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol 0.66 -2.9 3.73e-01 g/l 293.2834 128.24 82.69 29.11 1 7 3 9.81 4.7 0 4 1 true +small molecule DB08695 3-(4-nitrophenyl)-1H-pyrazole 2.27 -2 1.75e+00 g/l 189.1708 74.5 51.83 18.12 2 3 1 14.74 2.01 0 2 1 true +small molecule DB08696 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL 5.35 -4.5 9.70e-03 g/l 344.5307 40.46 106.23 42.36 3 2 2 14.19 -3 0 3 1 true +small molecule DB08697 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide 4.12 -5.1 3.18e-03 g/l 401.93 67.59 117.46 45.78 6 4 2 12.31 9.28 1 3 1 true +small molecule DB08698 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL 3.6 -4.8 6.30e-03 g/l 373.471 48.19 109.61 40.61 2 4 1 14.76 3.82 0 5 1 true +small molecule DB08699 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 3.38 -3.8 5.09e-02 g/l 295.3821 69.62 101.08 32.93 3 4 1 19.98 6.39 0 3 1 true +small molecule DB08700 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine 3.82 -4.9 6.11e-03 g/l 450.337 77.99 128.43 45.44 5 5 2 10.12 1 4 1 true +small molecule DB08701 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE 3.5 -4.6 1.14e-02 g/l 411.249 69.64 104.55 39.52 4 4 2 15.59 2.24 0 4 1 true +small molecule DB08702 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID 3.39 -4 3.21e-02 g/l 308.2849 87.74 83.11 31.37 4 4 2 4.36 -5.2 -2 3 1 true +small molecule DB08703 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one 4.53 -4.9 5.79e-03 g/l 424.4911 63.82 126.33 48.27 4 4 1 15.46 0.48 0 6 1 true +small molecule DB08704 [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate 0.46 -2.6 8.83e-01 g/l 395.407 149.71 98.08 40.8 8 8 5 11.81 -0.41 0 2 1 true +small molecule DB08705 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE 4.01 -4.8 5.67e-03 g/l 367.196 73.12 92.76 33.75 2 3 2 6.87 -5.4 -1 3 1 true +small molecule DB08706 (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID 2.76 -4 3.49e-02 g/l 374.386 91.9 95.7 36.65 5 5 2 3.88 -0.59 -1 3 1 true +small molecule DB08707 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine 4.31 -3.7 6.21e-02 g/l 322.748 77.83 89.47 32.66 2 4 1 16.54 4.08 0 4 1 true +small molecule DB08708 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine 4.37 -4.5 1.19e-02 g/l 361.3642 55.11 116.59 35.02 4 4 1 18.45 1.84 0 4 1 true +small molecule DB08709 2,3-diphenyl-1H-indole-7-carboxylic acid 5.01 -5.7 6.92e-04 g/l 313.3493 53.09 94.55 34.39 3 2 2 3.1 -1 4 1 true +small molecule DB08710 (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE 2.56 -3.5 1.14e-01 g/l 398.414 109.06 105.81 38.64 5 6 2 3.94 -0.63 -1 4 1 true +small molecule DB08711 VANILLATE 2.12 -1.7 3.57e+00 g/l 182.1733 55.76 46.53 18.09 3 3 1 9 -4.9 0 1 1 true +small molecule DB08712 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID 3.82 -4.2 1.51e-02 g/l 262.366 63.6 68.43 30.03 12 3 2 2.99 -2 0 1 true +small molecule DB08713 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL 3.05 -3.5 1.05e-01 g/l 327.3809 78.86 115.22 36.82 6 5 0 1.64 0 3 1 true +small molecule DB08714 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL 3.05 -3.5 1.06e-01 g/l 327.3809 78.86 104.21 36.84 6 5 0 1.64 0 3 1 true +small molecule DB08715 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL 4.46 -4.1 2.59e-02 g/l 326.3896 61.29 92.55 37.69 6 3 0 1.66 0 3 1 true +small molecule DB08717 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid 0.39 -1.8 3.67e+00 g/l 234.2512 69.64 63.04 23.6 2 4 2 4.42 1.34 -1 2 1 true +small molecule DB08718 4-(3-ethylthiophen-2-yl)benzene-1,2-diol 3.09 -3.7 4.43e-02 g/l 220.287 40.46 61.69 23.37 2 2 2 8.99 -6.3 0 2 1 true +small molecule DB08719 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE 4.48 -4.3 1.72e-02 g/l 348.824 56.85 93.84 38.42 8 3 0 3.29 0 3 1 true +small molecule DB08720 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole 3.93 -4.1 2.73e-02 g/l 314.3789 56.85 89.04 36.29 8 3 0 3.99 0 3 1 true +small molecule DB08721 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole 3.97 -4.2 2.97e-02 g/l 473.347 95.54 117.24 50.29 14 6 1 15.12 2.73 0 3 1 true +small molecule DB08722 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole 5.66 -4.7 7.16e-03 g/l 390.904 56.85 107.46 44.71 10 3 0 3.06 0 3 1 +small molecule DB08723 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE 4.92 -4.5 1.12e-02 g/l 383.269 56.85 98.65 40.55 8 3 0 2.77 0 3 1 true +small molecule DB08724 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole 4.54 -4.2 2.19e-02 g/l 328.4055 56.85 93.45 38.35 8 3 0 3.73 0 3 1 true +small molecule DB08725 5-(7-(5-hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole 5.68 -4.7 7.71e-03 g/l 370.4852 56.85 107.18 44.57 11 3 0 3.72 0 3 0 +small molecule DB08726 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole 4.73 -4.4 1.29e-02 g/l 342.432 56.85 98.24 40.53 10 3 0 3.99 0 3 1 true +small molecule DB08727 5-(7-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole 5.15 -4.6 9.85e-03 g/l 356.4586 56.85 102.66 42.67 10 3 0 3.73 0 3 1 true +small molecule DB08728 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole 4.24 -4.2 2.12e-02 g/l 355.216 56.85 89.44 36.32 6 3 0 2.66 0 3 1 true +small molecule DB08729 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide 2.2 -3.1 3.31e-01 g/l 397.472 128.67 109.46 40.14 6 6 2 8.83 -1.6 0 3 1 true +small molecule DB08730 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE 3.92 -5.1 3.51e-03 g/l 444.5007 59.39 128.5 47.92 6 4 1 11.35 5.53 0 5 1 true +small molecule DB08731 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid 2.39 -4.8 6.46e-03 g/l 403.3842 111.98 107.74 40.76 6 6 2 3.33 -6.5 -2 4 1 true +small molecule DB08732 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE 1.55 -4.4 1.46e-02 g/l 398.4522 104.73 108.05 42.25 11 4 3 12.7 -2.4 0 2 1 true +small molecule DB08733 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE 0.88 -4.4 2.01e-02 g/l 455.572 149.52 115.67 47.95 11 6 5 8.85 0.38 0 1 1 true +small molecule DB08734 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE 2.92 -4.1 3.20e-02 g/l 394.684 98.46 94.32 38 6 7 2 20 7.27 1 2 1 true +small molecule DB08735 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE 2.59 -3.6 8.06e-02 g/l 310.3438 66.76 87.99 32.77 4 3 2 6.4 -2.5 -1 3 1 true +small molecule DB08736 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE 2.59 -3.6 8.06e-02 g/l 310.3438 66.76 87.99 32.75 4 3 2 6.4 -2.5 -1 3 1 true +small molecule DB08737 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL 3.77 -4.1 2.26e-02 g/l 282.3337 49.69 80.5 30.07 1 3 2 9.35 -4.9 0 4 1 true +small molecule DB08738 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one 2.31 -3.8 6.60e-02 g/l 444.5255 73.29 127.26 48.36 5 4 0 -1.4 0 5 1 true +small molecule DB08739 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione 1.48 -3 4.00e-01 g/l 405.3952 78 98.75 39.67 4 4 0 17.5 -1.8 0 4 1 true +small molecule DB08740 CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE 1.87 -2.5 7.71e-01 g/l 243.3856 66.48 70.36 29.71 6 3 3 13.52 9.49 1 1 1 true +small molecule DB08741 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine 2.35 -3.4 1.42e-01 g/l 354.403 105.51 101.99 37.51 5 7 2 17.32 7.15 1 4 1 true +small molecule DB08742 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) 4.52 -4.6 8.98e-03 g/l 394.5464 60.69 120.55 47.32 4 3 3 14.06 -2.8 0 3 1 true +small molecule DB08743 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE 1.03 -2.7 8.61e-01 g/l 393.4423 111.49 109.23 41.4 3 6 1 9.86 1 4 1 true +small molecule DB08744 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one 1.34 -1.6 5.50e+00 g/l 233.22 48 60.81 23.03 1 4 0 -1.9 0 3 1 true +small molecule DB08745 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE 2.77 -4 5.10e-02 g/l 475.003 73.82 126.93 49.47 5 5 0 17.05 8.72 1 4 1 true +small molecule DB08746 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE 3.39 -3.8 6.98e-02 g/l 461.02 56.75 127.25 50.34 5 5 0 8.75 2 4 1 true +small molecule DB08747 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one 5.12 -5.1 3.33e-03 g/l 445.338 69.64 120.12 44.94 1 4 2 9.58 -2 0 4 1 true +small molecule DB08748 4-(DIMETHYLAMINO)BENZOIC ACID 1.51 -1.3 8.46e+00 g/l 165.1891 40.54 47.74 17.61 2 3 1 4.76 2.89 -1 1 1 true +small molecule DB08749 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE 3.21 -4.2 2.42e-02 g/l 418.5313 79 124.75 47.71 6 5 1 9.03 1 4 1 true +small molecule DB08750 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE 1.75 -3.7 7.87e-02 g/l 367.42 96.74 103.87 39.06 2 5 3 11.7 9.37 1 4 1 true +small molecule DB08751 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE 1.46 -2.8 5.03e-01 g/l 293.2786 108.29 76.18 28.04 5 6 0 -0.79 0 2 1 true +small molecule DB08752 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide 1.22 -2.8 6.78e-01 g/l 405.5343 97.7 110.43 44.7 5 5 2 8.49 7.37 1 3 1 true +small molecule DB08753 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE 3.53 -5.7 7.17e-04 g/l 367.3951 81.7 101.41 39.39 9 3 1 15.17 1.21 0 2 1 true +small molecule DB08754 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE 2.26 -3.9 3.80e-02 g/l 299.3212 89.79 85.09 31.99 5 4 4 9.04 1.21 0 2 1 true +small molecule DB08755 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide 2.68 -4.2 3.00e-02 g/l 456.5777 103.69 125.06 49.53 9 5 2 8.2 -1.7 0 3 1 true +small molecule DB08756 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE 1 -2.6 5.52e-01 g/l 247.336 68.01 72.44 27.83 3 3 2 13.44 10.45 1 2 1 true +small molecule DB08757 5-(2-chlorophenyl)furan-2-carbohydrazide 2.33 -3.5 7.69e-02 g/l 236.654 68.26 61.83 23.05 2 2 2 12.51 2.57 0 2 1 true +small molecule DB08758 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE 1.49 -2.9 3.13e-01 g/l 226.234 72.42 65.58 23.58 1 3 2 13.99 3.45 0 3 1 true +small molecule DB08759 [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID -0.21 -1.8 4.31e+00 g/l 266.2711 94.83 65.33 26.85 8 5 3 2.09 -1.8 -1 0 1 true +small molecule DB08760 (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid 3.75 -4 2.99e-02 g/l 276.715 46.53 72.52 27.69 5 3 1 3.66 -4.9 -1 2 1 true +small molecule DB08761 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione 1.25 -3.4 1.47e-01 g/l 326.3465 98.66 87.79 32.23 4 4 4 9.19 -4.5 0 3 1 true +small molecule DB08762 O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID 1.35 -4.4 1.87e-02 g/l 478.4321 151.26 117.9 45.73 12 6 4 0.84 -4.9 -2 2 1 true +small molecule DB08763 [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE 0.02 -4.1 2.62e-02 g/l 363.305 145.73 102.3 35.3 7 6 5 1.41 11.48 0 2 1 true +small molecule DB08764 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE 3.85 -5.3 2.61e-03 g/l 475.354 58.45 122.45 46.83 5 6 1 10.81 9.14 1 4 1 true +small molecule DB08765 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE 0.91 -2.3 1.18e+00 g/l 230.264 93.28 50.74 20.91 1 4 2 7.5 -1.9 0 2 1 true +small molecule DB08766 L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S 2.59 -3.8 5.19e-02 g/l 325.446 57.61 86.68 34.03 5 3 2 3.91 -1.2 -1 2 1 true +small molecule DB08767 2-(4-METHOXYPHENYL)ACETAMIDE 0.84 -2 1.82e+00 g/l 165.1891 52.32 45.65 17.14 3 2 1 16.04 -2.4 0 1 1 true +small molecule DB08768 N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE 1.2 -3.4 8.69e-02 g/l 203.2437 66.49 61.21 22.1 3 4 2 9.87 5.06 0 2 1 true +small molecule DB08770 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol 2.83 -3.1 2.48e-01 g/l 337.336 127.39 116.24 35.44 5 7 3 10.25 3.32 0 4 1 true +small molecule DB08771 (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one 3.02 -3.5 8.91e-02 g/l 252.308 41.46 67.56 25.48 2 3 1 5.72 -1.6 -1 2 1 true +small molecule DB08772 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID 3.21 -5.5 1.17e-03 g/l 419.377 82.86 98.22 37.59 5 5 1 3.97 2.31 -1 4 1 true +small molecule DB08773 RALOXIFENE CORE 3.57 -4.4 1.04e-02 g/l 242.293 40.46 68.28 25.89 1 2 2 9.18 -5.5 0 3 1 true +small molecule DB08774 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine 1.37 -2.7 5.81e-01 g/l 309.3657 80.06 90.13 32.9 3 5 2 10.35 9.07 1 4 1 true +small molecule DB08775 BENZOYL-TYROSINE-ALANINE-METHYL KETONE 2.47 -4.3 1.82e-02 g/l 384.4257 104.73 103.63 40.23 9 4 3 9.5 -4.5 0 2 1 true +small molecule DB08776 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE 0.11 -3 2.41e-01 g/l 225.268 71.09 56.85 22.56 1 3 2 10.69 -1.9 0 2 1 true +small molecule DB08777 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE 1.6 -3.6 5.70e-02 g/l 206.264 41.46 56.59 21.14 0 2 1 9.84 2.47 0 3 1 true +small molecule DB08778 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone 3.24 -4 2.45e-02 g/l 275.369 68.01 80.11 29.93 4 4 2 14.37 2.4 0 2 1 true +small molecule DB08779 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol 2.51 -2.8 3.84e-01 g/l 226.318 48.91 60.31 23.09 3 2 2 11.02 2.06 0 2 1 true +small molecule DB08780 6-MORPHOLIN-4-YL-9H-PURINE 0.23 -1.8 3.57e+00 g/l 205.2165 66.93 55.4 20.33 1 5 1 9.84 4.94 0 3 1 true +small molecule DB08781 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE 0.75 -2.7 5.76e-01 g/l 312.166 80.06 72.61 27.35 2 5 2 9.98 9.03 1 3 1 true +small molecule DB08782 4-(2-AMINOETHYL)BENZENESULFONAMIDE -0.06 -2 2.13e+00 g/l 200.258 86.18 51.44 20.44 3 3 2 10.5 9.62 1 1 1 true +small molecule DB08783 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid 1.48 -4.1 3.56e-02 g/l 404.32 101.93 96.3 36.33 9 4 2 12.59 -7.2 0 1 1 true +small molecule DB08784 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID 3.43 -3.6 5.88e-02 g/l 248.665 62.22 64.76 24.18 3 4 2 1.88 5.52 -1 2 1 true +small molecule DB08785 4-METHYL-2H-CHROMEN-2-ONE 2.05 -2.7 3.11e-01 g/l 160.1693 26.3 45.83 16.41 0 1 0 -7 0 2 1 true +small molecule DB08786 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine 1.05 -1.2 1.08e+01 g/l 183.2077 70.26 49.78 19.57 4 5 1 16.34 5.68 0 1 1 true +small molecule DB08787 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine 4.79 -5.1 2.79e-03 g/l 344.198 76.52 96.06 33.8 3 5 1 16.1 2.35 0 3 1 +small molecule DB08788 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE 1.95 -4 3.53e-02 g/l 353.398 141.04 97.84 36.4 4 6 3 15.04 -1.2 0 3 1 true +small molecule DB08789 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE 3.76 -5.1 2.75e-03 g/l 367.253 80.9 93.54 36.01 3 4 2 13.9 1.84 0 3 1 true +small molecule DB08790 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID 1.3 -2.1 1.63e+00 g/l 188.1827 55.12 51.68 18.83 2 3 1 3.42 0.4 -1 2 1 true +small molecule DB08791 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE 0.88 -3.5 1.03e-01 g/l 346.318 140.87 84.04 30.86 3 6 1 13.78 2.88 0 3 1 true +small molecule DB08792 Diloxanide 3.33 -3.9 3.82e-02 g/l 328.147 59.75 78.21 30.28 5 2 0 13.09 -4.7 0 2 1 true 2.24 3 hours +small molecule DB08794 Ethyl biscoumacetate 2.18 -3.7 8.61e-02 g/l 408.3576 119.36 123.2 39.96 5 7 2 7.13 -5.2 0 4 1 true +small molecule DB08795 Azidocillin 2.32 -2.8 6.11e-01 g/l 375.402 116.14 92.16 35.87 5 6 2 3.32 -6.4 -1 3 1 true +small molecule DB08796 Pipazethate 3.4 -4 4.15e-02 g/l 399.507 54.9 111.43 42.86 7 5 0 8.96 1 4 1 true +small molecule DB08797 Salicylamide 0.74 -1.2 7.82e+00 g/l 137.136 63.32 37.12 13.22 1 2 2 8.21 -1.8 0 1 1 true 1.28 8.37 (at 20 °C) +small molecule DB08798 Sulfamoxole 1.04 -3 2.67e-01 g/l 267.304 98.22 67.51 27.44 2 4 2 6.81 1.94 -1 2 1 true +small molecule DB08799 Antazoline 3.22 -3.4 1.14e-01 g/l 265.3529 27.63 82.89 30.11 5 3 1 9.24 1 3 1 true +small molecule DB08800 Chloropyramine 3.79 -2.8 4.41e-01 g/l 289.803 19.37 86.08 32.25 6 3 0 8.76 1 2 1 true +small molecule DB08801 Dimetindene 4.03 -3.9 3.84e-02 g/l 292.418 16.13 93.57 34.9 5 2 0 18.93 9.7 1 3 1 true +small molecule DB08802 Isothipendyl 3.45 -3.3 1.40e-01 g/l 285.407 19.37 86.66 31.9 3 3 0 8.91 1 3 1 true +small molecule DB08803 Tymazoline 3.2 -3.3 1.18e-01 g/l 232.3214 33.62 69.54 27.29 4 3 1 7.66 1 2 1 true +small molecule DB08804 Nandrolone decanoate 5.96 -6.4 1.57e-04 g/l 428.6472 43.37 125.94 53.65 10 2 0 19.28 -4.7 0 4 1 2.62 +small molecule DB08805 Metiamide 0.5 -3.9 2.87e-02 g/l 244.38 52.74 70.4 27.19 5 1 3 12.48 6.91 0 1 1 true 0.50 +small molecule DB08806 Roxatidine acetate 2.27 -3.8 6.12e-02 g/l 348.4366 67.87 96.32 39.26 10 4 1 14.88 8.83 1 2 1 true 5-6 hours +small molecule DB08807 Bopindolol 4.45 -5.4 1.60e-03 g/l 380.48 63.35 111.07 43.08 9 3 2 16.8 9.29 1 3 1 true +small molecule DB08808 Bupranolol 3.14 -3.3 1.43e-01 g/l 271.783 41.49 74.86 30.35 6 3 2 14.09 9.76 1 1 1 true 2-4 hours +small molecule DB08809 Dichloroacetic Acid 0.99 -0.25 7.23e+01 g/l 128.942 37.3 22.62 9.32 1 2 1 2.3 -1 0 1 true 0.92 1.26 +small molecule DB08810 Cinitapride 3.7 -4.5 1.41e-02 g/l 402.4873 113.41 115.58 44.29 7 6 2 13.89 9.74 1 3 1 true 3-5 h during the first 8 h and a residual half-life greater than 15 h thereafter. +small molecule DB08811 Tofisopam 4.29 -5.2 2.39e-03 g/l 382.4528 61.64 109.03 42.14 6 6 0 -2.2 0 3 1 true 6-8 hours +small molecule DB08813 Nadroparin In healthy patients, the half life is between 3.5hrs to 11.2hrs following subcutaneous administration. +small molecule DB08814 Triflusal In healthy human, the half life is 0.5 +/- 0.1h, while that of HTB is 34.3 +/- 5.3h. +small molecule DB08815 Lurasidone 5.25 -4.8 7.89e-03 g/l 492.676 56.75 139.33 56.2 5 5 0 8.5 1 7 1 true "40 mg dose= 18 hours +120 mg - 160 mg dose = 29-37 hours " +small molecule DB08816 Ticagrelor 2.31 -3.9 6.30e-02 g/l 522.568 138.44 142.13 51.27 10 9 4 12.94 2.93 0 5 1 Ticagrelor has a half life of 7 hours, while its active metabolite has a half life of 9 hours. +small molecule DB08818 Hyaluronan +small molecule DB08819 Tafluprost 4.46 -4.9 5.28e-03 g/l 452.5313 75.99 120.59 48.65 13 4 2 14.51 -2.9 0 2 1 true 4.05 5.5-6.7 +small molecule DB08820 Ivacaftor 5 -5.3 2.00e-03 g/l 392.4907 78.43 118.68 43.04 4 4 3 6.57 -0.95 -1 3 1 12 hours following a single dose +small molecule DB08822 Azilsartan medoxomil 4.94 -4.9 7.03e-03 g/l 568.5336 139.57 149.52 57.73 10 7 1 9.21 1.75 0 6 0 6.1 The half-life is 11 hours, and it takes about 5 days to reach steady state concentrations. +small molecule DB08823 Spinosad 4.57 -5.9 9.55e-04 g/l 729.9827 101.99 201.03 84.92 9 9 0 19.45 8.56 1 6 0 4.0 8.1 +small molecule DB08824 Ioflupane I 123 4.24 -4.9 5.66e-03 g/l 431.2836 29.54 97.34 38.79 6 2 0 9.46 1 3 1 true Half life is 13.2 hours. +small molecule DB08826 Deferiprone -0.6 0.29 2.73e+02 g/l 139.1519 40.54 40.7 14.05 0 3 1 11.82 0.52 0 1 1 true 3.5 The half-life is 1.9 hours. +small molecule DB08827 Lomitapide 7.7 693.7204 61.44 181.73 68.08 12 3 2 10.35 9.02 1 6 0 Lomitapide half-life is about 39.7 hours. +small molecule DB08828 Vismodegib 4.22 -5.4 1.73e-03 g/l 421.297 76.13 107.81 39.49 4 4 1 10.27 3.7 0 3 1 true 2.7 3.8 The half-life after a single dose is 12 days, and after continuous daily dosing is 4 days. +small molecule DB08830 Dehydroascorbic Acid -1.2 0.04 1.90e+02 g/l 174.1082 100.9 33.55 14.12 2 5 2 1.56 -3 -1 1 1 true 3.90 +small molecule DB08831 2-deoxyglucose -2.5 0.78 9.84e+02 g/l 164.1565 90.15 34.41 15.29 1 5 4 12.29 -3 0 1 1 true +small molecule DB08834 Tauroursodeoxycholic acid 1.38 -4.8 7.48e-03 g/l 499.704 123.93 130.68 56.2 7 6 4 -0.99 0.18 -1 4 1 true +small molecule DB08835 Spaglumic Acid -1.1 -2 3.22e+00 g/l 304.2533 170.1 64.06 26.96 9 8 5 3.01 -1.5 -3 0 1 true +small molecule DB08836 Temocapril 2.46 -5.1 3.42e-03 g/l 513.07 95.94 124.1 49.28 11 5 2 3.88 5.14 -1 3 0 13.1 hours in patients with normal liver function. +small molecule DB08837 Tetraethylammonium -1.2 -4.8 2.77e-03 g/l 130.2511 0 54.9 17.32 4 0 0 1 0 1 true +small molecule DB08838 Agmatine -1 -1.6 3.61e+00 g/l 130.1915 87.92 48.09 15.12 4 4 4 12.61 2 0 1 true +small molecule DB08842 Acetylcarnitine -2.1 -2.8 4.29e-01 g/l 204.2435 63.6 61.8 21.19 6 3 1 4.09 -7 0 0 1 true +small molecule DB08844 Uric Acid -1.1 -2 1.76e+00 g/l 168.1103 99.33 45.63 13.61 0 3 4 7.61 -6.5 0 2 1 true -2.17 5.4 +small molecule DB08846 Ellagic Acid 1.59 -2.6 8.23e-01 g/l 302.1926 133.52 70.61 26.34 0 6 4 5.54 -4.8 -2 4 1 true +small molecule DB08847 Hydroxyproline -3.3 0.57 4.92e+02 g/l 131.1299 69.56 29.38 12.33 1 4 3 1.64 10.62 0 1 1 true pK1′ 1.82 and pK2′ 9.65 +small molecule DB08848 Guvacine -2.2 -0.62 3.08e+01 g/l 127.1412 49.33 33.8 12.85 1 3 2 3.76 9.77 0 1 1 true +small molecule DB08860 Pitavastatin 3.75 -5 3.94e-03 g/l 421.4608 90.65 115.74 43.86 8 5 3 4.13 4.86 -1 4 1 true Plasma elimination half-lfie = 12 hours +small molecule DB08864 Rilpivirine 3.8 -4.5 1.16e-02 g/l 366.4185 97.42 111.74 40.78 5 6 2 12.93 5.16 0 3 1 34-55 hours after oral administration +small molecule DB08865 Crizotinib 3.82 -4.9 6.11e-03 g/l 450.337 77.99 128.43 45.43 5 5 2 10.12 1 4 1 true 1.83 Plasma terminal half-life, patients = 42 hours +small molecule DB08866 Estradiol valerate/Dienogest 5.28 -5.8 6.17e-04 g/l 667.9164 46.53 102.89 42.76 6 2 1 10.33 -5.4 0 8 0 "The terminal half-life of estradiol is approximately 14 hours. +The terminal half-life of dienogest is approximately 11 hours." +small molecule DB08868 Fingolimod 4 -4.7 6.90e-03 g/l 307.4708 66.48 93.28 39.03 12 3 3 14.41 9.38 1 1 1 true 4.178 6-9 days +biotech DB08869 Tesamorelin 5135.9 Daltons (base free) 26 and 38 minutes in healthy subjects and HIV-infected patients, respectively. +biotech DB08870 Brentuximab vedotin 149.2–151.8 kDa The terminal half-life is 4-6 days. +small molecule DB08871 Eribulin 1.26 -4 7.98e-02 g/l 729.8966 146.39 186 77.52 4 12 2 14.81 9.39 1 9 0 about 40 hours +small molecule DB08872 gabapentin enacarbil pKa 5.0 The elimination half-life of gabapentin is 5.1 to 6.0 hours. +small molecule DB08873 Boceprevir 1.93 -4.3 2.34e-02 g/l 519.6767 150.7 138.2 56.55 10 5 4 12.44 -0.91 0 3 1 Mean plasma half-life = 3.4 hours +small molecule DB08874 Fidaxomicin 5.59 -4.9 1.25e-02 g/l 1058.039 266.66 269.66 110.47 15 15 7 5.87 -1.4 -1 4 0 200 mg, healthy subjects = 11.7 hours +small molecule DB08875 Cabozantinib Cabozantinib has a long half-life of 55 hours. +biotech DB08876 Taliglucerase Alfa 56637.9397 g/mol The half life is between 18.9 to 28.7 min. +small molecule DB08877 Ruxolitinib 2.94 -3.4 1.16e-01 g/l 306.365 83.18 98.01 33.04 4 4 1 13.89 5.51 0 4 1 true Mean elimination half-life, 15 mg, healthy subject = 2.8 hours. +small molecule DB08878 Aminopterin -0.25 -3.6 1.06e-01 g/l 440.4127 219.33 114.98 44.14 9 12 6 3.38 2.25 -2 3 0 -1.8 5.5 +biotech DB08879 Belimumab 147 kDa Terminal elimination half-life, 10 mg/kg, SLE patients= 19.4 days; Distribution half-life, 10 mg/kg, SLE patients = 1.75 days. +small molecule DB08880 Teriflunomide The median half-life is 18 to 19 days. +small molecule DB08881 Vemurafenib 4.95 -6.1 3.62e-04 g/l 489.922 91.92 121.97 48.1 6 4 2 7.17 3.2 0 4 1 true 5.1 Elimination half-life = 57 hours (range of 30-120 hours) +small molecule DB08882 Linagliptin 2.62 -4 5.02e-02 g/l 472.5422 113.48 133.43 51.97 5 7 1 9.86 1 5 1 true Terminal half life = 131 hours. Because of this long half-life, inhibition of DPP-4 activity is sustained which indicates that once-daily dosing is appropriate. Effective half-life for accumulation of drug is 12 hours when multiple oral doses of 5 mg are given. +small molecule DB08883 Perampanel Perampanel has a long elmination half-life of about 105 hours. +small molecule DB08884 Gadoxetate 2.19 -3.3 4.06e-01 g/l 725.71 219.6 180.88 49.99 20 14 0 1.98 9.99 -3 1 0 6.8-8 Terminal elimination half-life, healthy subjects, adults = 0.91 - 0.95 hours +biotech DB08885 Aflibercept 115 KDa (with glycosylation) "Intravitreal half-life= 7.13 days in humans; +Terminal elimination half-life of free aflibercept in plasma was 5 to 6 days after IV injection of 2 - 4 mg/kg dose. " +biotech DB08886 Asparaginase Erwinia chrysanthemi 140 kDa Elimination half-life, IM injection = 16 hours, follows first-order kinetics. Compared to E.coli-asparaginase, it has a lower half-life so higher and more frequent doses are necessary. +small molecule DB08887 Icosapent ethyl 6.8 -6.5 9.83e-05 g/l 330.5042 26.3 110.59 40.4 15 1 0 -7 0 0 0 The half life of EPA is 89 hours. +biotech DB08888 Ocriplasmin 27.25 kDa +small molecule DB08889 Carfilzomib 3.21 -5.2 4.84e-03 g/l 719.9099 158.47 198.02 79.44 20 8 4 11.91 4.96 0 4 0 3.5 Following intravenous administration of doses ≥ 15 mg/m^2, carfilzomib was rapidly cleared from the systemic circulation with a half-life of ≤ 1 hour on Day 1 of Cycle 1. +small molecule DB08890 Linaclotide -1.5 -3.3 7.01e-01 g/l 1526.736 573.91 368 145.88 13 22 19 3.06 7.65 -1 6 0 Because linaclotide is not systemically absorbed, half life cannot be calculated. +small molecule DB08891 Arbaclofen 1.3 +small molecule DB08892 Arbaclofen Placarbil IV bolus administration of AP to rats showed that AP was converted to R-baclofen with a half life of 6 minutes. +small molecule DB08893 Mirabegron 2.2 -5 4.12e-03 g/l 396.506 100.27 113.23 44.2 9 5 4 13.84 9.62 1 3 1 true Terminal elimination half-life = 50 hours +small molecule DB08894 Peginesatide 6.0 ± 0.3 "IV dose, healthy subjects = 25.0 ± 7.6 hours; +SubQ, healthy subjects = 53.0 ± 17.7 hours; +IV dose, dialysis patients = 47.9 ± 16.5 hours; " +small molecule DB08895 Tofacitinib 1.808 ~3 hours +small molecule DB08896 Regorafenib 4.53 -5.7 1.02e-03 g/l 482.815 92.35 114.73 41.23 6 3 3 10.52 2.02 0 3 1 true "Regorafenib, 160 mg oral dose = 28 hours (14 - 58 hours); +M2 metabolite, 160 mg oral dose = 25 hours (14-32 hours); +M5 metabolite, 160 mg oral dose = 51 hours (32-72 hours); " +small molecule DB08897 Aclidinium 3.07 -5.5 1.52e-03 g/l 484.651 55.76 141.33 52.09 10 3 1 10.35 -4.8 1 5 1 true "Plasma half-life = 2.4 minutes (indicating that aclidinium is very rapidly hydrolyzed in plasma into its two inactive metabolites and has a low chance of causing systemic side effects). +Effective half-life = 5-8 hours. " +biotech DB08898 Glucarpidase 44016.6653 g/mol In healthy patients not taking methotrexate, glucarpidase has an elimination half-life of 5.6 hours. In patients with severe renal impairment (creatinine clearance <30 mL/min), glucarpidase has an longer elimination half-life at 8.2 hours. +small molecule DB08899 Enzalutamide 3.75 -5.5 1.36e-03 g/l 464.436 76.44 113.48 42.71 4 3 1 13.05 -1.7 0 3 1 true The mean terminal half-life (t1/2) for enzalutamide in patients after a single oral dose is 5.8 days (range 2.8 to 10.2 days). Following a single 160 mg oral dose of enzalutamide in healthy volunteers, the mean terminal t1/2 for N-desmethyl enzalutamide is approximately 7.8 to 8.6 days. +biotech DB08900 Teduglutide 3752 Da "Terminal half-life, healthy subjects = 2 hours; +Terminal half-life, SBS patients = 1.3 hours " +small molecule DB08901 Ponatinib 3.94 -5.3 2.95e-03 g/l 532.5595 65.77 152.63 55.69 7 5 1 11.36 8.03 1 5 1 2.77 and 7.8 After oral administration of 45 mg ponatinib once daily for 28 days in cancer patients, the terminal elimination half-life is 24 hours (range of 12 - 66 hours). +biotech DB08902 Raxibacumab 142844.5367 Daltons "Mean terminal elimination half-lives of raxibacumab are as follows: +IM dose = 15-19 days; +IV dose = 16-19 days " +small molecule DB08903 Bedaquiline 6.37 -6.5 1.93e-04 g/l 555.505 45.59 154.02 57.29 8 4 1 13.61 8.91 1 5 0 Terminal elimination half-life, bedaquiline and M2 = 5.5 months. This long half-life suggests slow release of bedaquiline and M2 from peripheral tissues. +biotech DB08904 Certolizumab pegol 91 kDa Terminal plasma elimation half-life = 14 days (for all doses); +small molecule DB08905 Formestane 2.57 -3.7 5.78e-02 g/l 302.4079 54.37 85.57 34.07 0 3 1 9.21 -3.7 0 4 1 true 2.66 9.31 Terminal plasma elimination half life of 18 minutes, when delivered intravenously. [2] +small molecule DB08906 Fluticasone furoate 3.73 -4.1 4.34e-02 g/l 538.576 93.81 130.08 51.55 6 4 1 13.56 -3.4 0 5 1 6 "Elimination phase half-life, IV dose = 15.1 hours; +Elimination phase half-life, inhaled = 17 - 24 hours; " +small molecule DB08907 Canagliflozin 3.09 -5 4.50e-03 g/l 444.516 90.15 116.14 46.5 5 5 4 12.57 -3 0 4 1 true The apparent terminal half-life (t1/2) was 10.6 hours and 13.1 hours for the 100 mg and 300 mg doses, respectively. +small molecule DB08908 Dimethyl fumarate "MMF has a short half life of about 1 hour, and MMF does not accumulate after repeated doses of dimethyl fumarate. +" +small molecule DB08909 Glycerol Phenylbutyrate 6.41 -7 5.09e-05 g/l 530.6512 78.9 149.74 60.16 20 3 0 -6.6 0 3 0 +small molecule DB08910 Pomalidomide 0.02 -2 2.57e+00 g/l 273.2441 109.57 69.03 25.81 1 5 2 11.59 1.56 0 3 1 true "Healthy subjects = 9.4 hours; +Multiple myeloma patients = 7.5 hours. " +small molecule DB08911 Trametinib 3.45 -4.3 3.07e-02 g/l 615.3948 102.06 156.38 55.43 5 5 2 12.6 -3.7 0 5 1 Elimination half-life = 3.9-4.8 days. +small molecule DB08912 Dabrafenib 5.44 -5.2 3.27e-03 g/l 519.562 110.86 127.51 49.71 5 6 2 7.16 2.91 0 4 0 "Dabrafenib = 8 hours; +Hydroxy-dabrafenib = 10 hours; +Carboxy-dabrafenib = 21-22 hours; +Desmethyl-dabrafenib = 21- 22 hours. " +small molecule DB08913 Radium Ra 223 Dichloride 0.37 -0.6 7.47e+01 g/l 293.924 0 12.27 7.26 0 0 0 0 0 1 true "The half-life is relatively long at 11.4 days for radium-223. +" +biotech DB08914 Insulin, isophane 5808 Daltons +small molecule DB08915 Aleglitazar 4.7 -4.7 7.97e-03 g/l 437.508 81.79 127.76 46.4 9 5 1 4.3 0.93 -1 4 1 true +small molecule DB08916 Afatinib 3.77 -4.6 1.28e-02 g/l 485.938 88.61 131.38 50.07 8 7 2 12.49 8.81 1 4 1 true Cancer patients, repeat dosing = 37 hours +small molecule DB08917 Ferric Carboxymaltose 7 to 12 hours. +small molecule DB08918 Levomilnacipran 1.42 246.348 46.33 73.81 28.33 5 2 1 9.83 1 2 1 true 12 hours +biotech DB08923 Epoetin Zeta 18200 "Toxicokinetic results from rats in a 13 week toxicity study after a single subcutaneous dose: + +7.37 hours (+/- 0.70) with 500 IU/kg [test 1] +8.63 hours (+/- 2.78) with 2500 IU/kg [test 2] +8.76 hours (+/- 1.46) with 2500 IU/kg [reference dose]" +small molecule DB08924 Amfecloral 4.04 264.579 12.36 67.97 25.36 4 1 0 4.36 0 1 1 true +small molecule DB08925 Adrafinil +small molecule DB08926 Acediasulfone 0.67 306.337 109.49 80.57 30.25 5 6 3 3.02 2.01 -1 2 1 true +small molecule DB08927 Amperozide 4.12 401.4927 35.58 112.28 43.52 7 2 1 15.61 7.56 1 3 1 true +small molecule DB08928 Arsthinol 1.11 347.285 69.56 73.33 30.92 3 3 3 8.52 -2.8 0 2 1 true +small molecule DB08929 MK-8931 +small molecule DB08930 Dolutegravir 0.98 -3.7 9.22e-02 g/l 419.3788 99.18 102.77 39.99 3 6 2 8.7 0.28 0 4 1 true Terminal half life = 14 hours +small molecule DB08932 MACITENTAN 3.05 -4.9 6.68e-03 g/l 588.273 128.22 126.98 50.55 9 9 2 7.76 2.26 0 3 1 The half life of macitentan is 16 hours, and the half life of it's active metabolite is 48 hours. +small molecule DB08933 LULICONAZOLE 4.27 -3.7 6.59e-02 g/l 354.277 41.61 101 34.27 2 2 0 6.34 0 3 1 true The half life of luliconazole has yet to be determined. +small molecule DB08934 Sofosbuvir 1.63 -2.8 8.24e-01 g/l 529.4525 152.73 121.59 49.89 11 6 3 9.38 -3.9 0 3 0 Sofosbuvir has a terminal half life of 0.4 hours. +biotech DB08935 Obinutuzumab 146100 daltons The half life of obinutuzumab is 28.4 days. +small molecule DB08936 Chlorcyclizine 4.16 -3.9 4.24e-02 g/l 300.826 6.48 89.74 33.5 3 2 0 8 1 3 1 true about 12 h. +small molecule DB08937 TAS-102 +small molecule DB08938 Magaldrate 1.45 86.309 0 0 1.78 0 0 0 0 0 1 true +small molecule DB08939 Letosteine -0.39 -1.9 3.55e+00 g/l 279.376 75.63 67.83 29.23 8 4 2 2.74 7.41 0 1 1 true +small molecule DB08940 Kebuzone 1.99 -3.5 1.13e-01 g/l 322.3578 57.69 89.37 33.64 5 3 0 4.17 -7.3 -1 3 1 true +small molecule DB08941 Isoxsuprine 2.06 -3.8 5.07e-02 g/l 301.3801 61.72 86.64 33.32 7 4 3 9.65 9 1 2 1 true +small molecule DB08943 Isoconazole 5.23 -5.7 8.25e-04 g/l 416.129 27.05 103.07 39.31 6 2 0 6.77 1 3 1 +small molecule DB08944 Isoaminile 3.44 -3.6 6.72e-02 g/l 436.4987 27.03 77.25 28.9 10 2 0 8.73 1 1 1 true +small molecule DB08946 Iopanoic acid 3.93 -4.6 1.38e-02 g/l 570.9319 63.32 95.93 36.91 4 3 2 2.85 1.76 -1 1 1 +small molecule DB08947 Iopamidol -0.97 -3.8 1.17e-01 g/l 777.0853 198.92 141.46 55.67 10 11 8 4.15 1.42 0 1 0 +small molecule DB08948 Iodamide 2.47 -4.5 1.82e-02 g/l 627.9402 102.48 107.46 40.98 4 6 3 3.06 2.17 -1 1 1 +small molecule DB08950 Indoramin 4.02 -4.8 4.98e-03 g/l 347.4534 51.62 106.46 40.94 5 3 2 8.47 9.59 2 4 1 true +small molecule DB08951 Indoprofen 2.44 -3.3 1.28e-01 g/l 281.3059 57.61 79.14 30.24 3 3 1 3.74 -3.5 -1 3 1 true 2.3 hours. +small molecule DB08952 Indenolol 2.53 -3 2.77e-01 g/l 247.3327 41.49 74.37 28.66 6 3 2 14.09 9.67 1 2 1 true +small molecule DB08953 Indalpine 3.58 -4.3 1.25e-02 g/l 228.3327 27.82 71.77 27.59 3 1 2 17.32 10.36 1 3 1 true +small molecule DB08954 Ifenprodil 3.98 -3.5 1.05e-01 g/l 325.4446 43.7 98.35 37.52 5 3 2 9.67 9.03 1 3 1 true +small molecule DB08955 Ibuproxam 3.17 -3.5 6.82e-02 g/l 221.2955 52.82 64.84 25.41 4 3 2 6.67 1.07 -1 1 1 true +small molecule DB08956 Hydroxydione 3.43 -4.3 1.56e-02 g/l 332.477 54.37 93.58 38.61 2 3 1 13.86 -3.3 0 4 1 true +small molecule DB08957 Hexoprenaline 1.14 -3.3 1.99e-01 g/l 420.4993 145.44 115.2 45.96 13 8 8 8.69 10.18 2 2 0 +small molecule DB08958 Hexetidine 4.98 -4.8 5.94e-03 g/l 339.6021 32.5 107.4 44.07 12 3 1 9.12 1 1 0 +small molecule DB08959 Hexestrol 4.98 -4.3 1.39e-02 g/l 270.3661 40.46 82.66 31.29 5 2 2 9.93 -5.4 0 2 1 +small molecule DB08960 Hexamethonium -3.6 -7.1 2.24e-05 g/l 202.38 0 88.55 27.43 7 0 0 2 0 1 true +small molecule DB08961 Azosemide Terminal half life 2-3 hours. [1] +small molecule DB08962 Glibornuride 3.3 366.475 98.99 95.26 38.53 2 5 3 5.85 -1.7 0 3 1 true +small molecule DB08964 Gemeprost +small molecule DB08965 Fusafungine 3.81 -4.5 1.84e-02 g/l 639.8204 139.83 166.6 69.27 6 6 0 18.8 -5.4 0 1 1 +small molecule DB08966 Fursultiamine 1.21 -3.4 1.56e-01 g/l 398.543 98.01 120.32 42.02 9 6 3 3.45 12.41 1 2 1 true +small molecule DB08967 Dimetotiazine 3.47 -3.8 6.47e-02 g/l 487.656 43.86 110.46 41.79 4 4 0 8.99 1 3 1 true +small molecule DB08968 Fominoben 2.56 -3.8 6.56e-02 g/l 401.887 65.37 112.47 41.4 6 5 1 6.84 5.71 0 3 1 true +small molecule DB08969 Flurothyl 1.94 -1.9 2.14e+00 g/l 182.0644 9.23 23.91 9.94 4 1 0 -4.2 0 0 1 true +small molecule DB08970 Fluprednidene Acetate 1.65 -3.5 1.17e-01 g/l 390.4452 94.83 102.19 40.31 2 5 3 12.11 -3.3 0 4 1 true +small molecule DB08971 Fluocortolone 2.09 -4 3.39e-02 g/l 376.4617 74.6 101.47 40.07 2 4 2 13.84 -0.23 0 4 1 true +small molecule DB08972 Flumequine 1.62 -2.3 1.24e+00 g/l 261.2484 57.61 67.87 25.25 1 4 1 6 -4.3 -1 3 1 true +small molecule DB08973 Fluclorolone acetonide +small molecule DB08974 Flubendazole 2.51 -4 3.34e-02 g/l 313.2832 87.57 82.74 31.23 4 5 2 7.08 1.92 0 3 1 true +small molecule DB08975 Florantyrone +small molecule DB08976 Floctafenine 3.05 -4.1 3.46e-02 g/l 406.3552 91.68 98.72 38.19 8 5 3 13.62 5.84 0 3 1 true +biotech DB08977 Fibrinolysin 88411.4 almost completely inactivated after 24 hours. +small molecule DB08978 Fentonium 2.52 -6.8 9.20e-05 g/l 564.51 63.6 151.77 54.58 9 3 1 15.15 -2.7 1 5 1 +small molecule DB08979 Fenspiride 1.81 -2.8 4.20e-01 g/l 260.3315 45.06 74.52 29.18 3 4 1 7.99 9.37 2 3 1 true +small molecule DB08980 Fendiline 5.63 -6.7 6.22e-05 g/l 315.4513 12.03 102.34 37.62 7 1 1 10.07 1 3 1 +small molecule DB08981 Fenbufen 3.07 -4.3 1.21e-02 g/l 254.2806 54.37 72.49 27.47 5 3 1 4.22 -7.5 -1 2 1 true +small molecule DB08982 Etozoline 2.27 -1.7 5.63e+00 g/l 284.374 49.85 85.5 30.88 4 3 0 5.35 0 2 1 true +small molecule DB08983 Etofibrate 3.73 -4 3.57e-02 g/l 363.792 74.72 91.34 36.88 9 4 0 3.24 0 2 1 true +small molecule DB08984 Etofenamate 3.53 -4.6 9.36e-03 g/l 369.335 67.79 89.88 35.57 10 4 2 15.12 -2.2 0 2 1 true +small molecule DB08985 Etilefrine 0.01 -1.1 1.38e+01 g/l 181.2316 52.49 52 19.78 4 3 3 9.1 9.73 1 1 1 true +small molecule DB08986 Etifoxine 4.95 -5.1 2.28e-03 g/l 337.244 33.62 87 32.24 2 3 1 4.87 0 3 1 true +small molecule DB08987 Etidocaine 3.66 -3.8 4.57e-02 g/l 276.417 35.83 88.23 33.38 7 3 1 4.97 9.4 1 1 1 true +small molecule DB08988 Ethoheptazine 3.32 -2.7 5.75e-01 g/l 261.3593 29.54 77.08 29.92 4 2 0 8.69 1 2 1 true +small molecule DB08989 Etamivan 1.81 -1.3 1.24e+01 g/l 223.2683 49.77 62.87 24.06 4 3 1 8.95 -0.35 0 1 1 true +small molecule DB08990 Eprazinone 3.78 -3.9 4.84e-02 g/l 453.445 32.78 115.29 44.38 9 4 0 16.21 7.72 1 3 1 true +small molecule DB08991 Epirizole 1.56 -2.3 1.13e+00 g/l 234.2545 62.06 62.71 24.79 3 5 0 2.25 0 2 1 true +small molecule DB08992 Eperisone 4.27 -3.6 6.17e-02 g/l 259.3865 20.31 80.95 31.74 5 2 0 16.34 8.77 1 2 1 true +small molecule DB08993 Enviomycin -1.4 -3.6 1.55e-01 g/l 685.69 412.29 186.22 65.21 10 23 17 2.5 11.74 3 2 0 +small molecule DB08994 Ditazole 2.86 -3.4 1.46e-01 g/l 324.3737 69.73 93.03 35.89 7 4 2 15.27 -0.12 0 3 1 true +small molecule DB08995 Diosmin 0.08 -2.6 1.54e+00 g/l 608.5447 234.29 142.39 59.32 7 15 8 8.48 -3.6 0 5 0 +small molecule DB08996 Dimetacrine 4.96 -3.9 3.43e-02 g/l 294.4338 6.48 105.52 35.87 4 2 0 9.2 1 3 1 true Approximately 10 hours. (PMID 5312397) +small molecule DB08997 Dexetimide 3.75 -4.9 5.05e-03 g/l 362.4647 52.9 106.66 40.55 4 4 1 7.67 8.43 1 4 1 true +small molecule DB08998 Demexiptiline 3.21 -5 2.81e-03 g/l 278.3483 33.62 87.06 32.45 4 3 1 9.09 1 3 1 true +small molecule DB08999 Cyclopentamine 3.7 -4.5 1.11e-02 g/l 312.4458 34.14 93.31 36.59 1 2 0 18.86 -4.7 0 4 1 true +small molecule DB09000 Cyamemazine 4.28 -4 2.90e-02 g/l 323.455 30.27 99.09 36.48 4 3 0 9.42 1 3 1 true +small molecule DB09001 Barbexaclone "After IV administration in mice, levels of phenobarbital declined exponentially with a half life of 7.5h. [3] +For propylhexedrine t0.5a = 0.31h and t0.5b = 2.5h. " +small molecule DB09002 Cloperastine 5.08 -5.6 7.65e-04 g/l 329.864 12.47 96.87 37.23 6 2 0 8.82 1 3 1 +small molecule DB09003 Clocapramine 4.69 -4.9 5.50e-03 g/l 481.073 53.8 151.89 55.32 6 5 2 3.06 9.47 1 5 1 true +small molecule DB09004 Clobutinol 3.15 -2.7 5.35e-01 g/l 255.784 23.47 74.04 28.85 5 2 1 14.64 9.41 1 1 1 true +small molecule DB09006 Clinofibrate 5.68 -6.2 2.72e-04 g/l 468.5818 93.06 139.87 51.96 10 6 2 3.46 -4.6 -2 3 1 +small molecule DB09007 Chlorphenoxamine 4.45 -4.7 5.82e-03 g/l 303.826 12.47 89.57 34.03 6 2 0 8.87 1 2 1 true +small molecule DB09008 Cephaloridine -0.78 -4.8 7.19e-03 g/l 415.486 96.91 117.8 41.49 6 5 1 3.27 -0.017 0 4 1 true +small molecule DB09009 Articaine 1.9 -3.9 3.66e-02 g/l 284.374 70.92 77.53 30.8 7 4 2 4.42 8.91 1 1 1 true +small molecule DB09010 Carmofur 1.74 -4 2.73e-02 g/l 257.2614 85.49 63.23 25.84 5 5 2 5.55 -4.9 -2 1 1 true +small molecule DB09012 Carbazochrome +small molecule DB09013 Befunolol 1.35 -2.5 1.01e+00 g/l 293.3581 67.79 79.53 32.8 7 5 2 14.09 9.57 1 2 1 true +small molecule DB09014 Captodiame 5.66 -6.8 5.96e-05 g/l 359.592 3.24 112.79 44.41 10 1 0 8.94 1 2 1 +small molecule DB09015 Potassium Canrenoate 2.9 -4.6 1.03e-02 g/l 396.5616 77.43 111.81 39.99 3 4 1 4.48 -3.1 -1 4 1 true +small molecule DB09016 Butriptyline +small molecule DB09017 Brotizolam 3.28 -3.8 5.80e-02 g/l 393.689 43.07 101.93 34.99 1 3 0 18.49 3.9 0 4 1 true 4.4 hours. +small molecule DB09018 Bromopride 2.48 -3.4 1.33e-01 g/l 344.247 71.08 86.86 34.09 7 5 2 7.55 9.56 2 1 1 true +small molecule DB09019 Bromhexine 4.08 -5 3.62e-03 g/l 376.13 29.26 85.56 32.98 3 2 1 19.89 9.32 1 2 1 true +small molecule DB09020 Bisacodyl 4.71 -5.5 1.27e-03 g/l 361.3906 65.49 100.15 38.48 7 3 0 4.08 0 3 1 true 16 hours +small molecule DB09021 Benzoctamine 2 to 3 hours. +small molecule DB09022 Benfluorex 4.26 -5.4 1.28e-03 g/l 351.3628 38.33 90.57 34.83 9 2 1 9.14 1 2 1 true +small molecule DB09023 Benactyzine 3.45 -3.2 1.88e-01 g/l 327.4174 49.77 95.77 36.65 9 3 1 11.05 8.96 1 2 1 true +biotech DB09024 Follitropin Alpha Elimination half-life in healthy female volunteers after subcutaneous injection was 24-53 hours and in males it was 32-41 hours. +biotech DB09026 Aliskiren +small molecule DB09028 Cytisine 1.06 -1.4 8.14e+00 g/l 190.2417 32.34 56.93 20.2 0 2 1 9.82 1 3 1 true 4.8 hours. +biotech DB09029 Secukinumab 147.94 kDa diff --git a/data/drugbank_halflife_curated.xlsx b/data/drugbank_halflife_curated.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..3ee5b661cb47793a9c1bc4f60366e4513fba3fcf GIT binary patch literal 1027191 zcmeFXW0NjC6sFs@ZQJhMc-ppYyLa1m_io#^ZQHhO+vlB{I#qM(%s-gPhkQw@Qc2y{ zy;fGDAPowJ1_S{F1q1{{3{(nt>0tp31OyKb1cV9%1)?o%Z|7`k=d7>d@z>Nzm%-iE zhNu7xgengRTG$2uYDfCL`kZmu)8gJyY z0{gd@SY;J7;KXY~QoK&H(?gtv;~N=9;K zU9hdWKY>MS;Lzl(p5L!Xf(2E%Z(+DrWkewTO9@O+?s2?8EZ#z{SW369TL!jIfFJRK z-k$mO*WJ~|kzIm`EDwL8v1#aE4fT6(dwcR##K$;yIL{Q5R?uUx%@7D74pdkJiDOsQ 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      \n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
      typedrugbank_idnamehalf_life_hours_curated
      9small moleculeDB00477Chlorpromazine30.0
      10small moleculeDB06708Lumefantrine108.0
      11small moleculeDB00980Ramelteon1.8
      12small moleculeDB01035Procainamide3.5
      13biotechDB00092Alefacept270.0
      \n", + "
      " + ], + "text/plain": [ + " type drugbank_id name half_life_hours_curated\n", + "9 small molecule DB00477 Chlorpromazine 30.0\n", + "10 small molecule DB06708 Lumefantrine 108.0\n", + "11 small molecule DB00980 Ramelteon 1.8\n", + "12 small molecule DB01035 Procainamide 3.5\n", + "13 biotech DB00092 Alefacept 270.0" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# extract drugs with curated half-ife information \n", + "half_life_id = ~data_df.half_life_hours_curated.isna()\n", + "half_life_df = data_df.loc[half_life_id,['type','drugbank_id','name','half_life_hours_curated']]\n", + "half_life_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "# output\n", + "half_life_df.to_csv(path_or_buf='data/drugbank_subset_halflife_curated.tsv', sep='\\t', index=False)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/parse-halflife.ipynb b/parse-halflife.ipynb new file mode 100644 index 0000000..1250e41 --- /dev/null +++ b/parse-halflife.ipynb @@ -0,0 +1,834 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Parse the DrugBank XML and extract half-life of drugs to tsv files" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Run using Python 3 to avoid a non-ascii character error when writing to file with the csv module." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import csv\n", + "import gzip\n", + "import collections\n", + "import re\n", + "import io\n", + "import json\n", + "import xml.etree.ElementTree as ET\n", + "\n", + "import requests\n", + "import pandas" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "xml_path = os.path.join('download', 'drugbank.xml.gz')\n", + "with gzip.open(xml_path) as xml_file:\n", + " tree = ET.parse(xml_file)\n", + "root = tree.getroot()" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "ns = '{http://www.drugbank.ca}'\n", + "for i,drug in enumerate(root):\n", + " row = collections.OrderedDict()\n", + " assert drug.tag == ns + 'drug'" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "ns = '{http://www.drugbank.ca}'\n", + "# calculated properties \n", + "cal_logp_template = \"{ns}calculated-properties/{ns}property[{ns}kind='logP']/{ns}value\"\n", + "cal_logs_template = \"{ns}calculated-properties/{ns}property[{ns}kind='logS']/{ns}value\"\n", + "cal_ws_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Water Solubility']/{ns}value\"\n", + "cal_mw_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Molecular Weight']/{ns}value\"\n", + "cal_psa_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Polar Surface Area (PSA)']/{ns}value\"\n", + "cal_refr_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Refractivity']/{ns}value\"\n", + "cal_pola_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Polarizability']/{ns}value\"\n", + "cal_rbc_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Rotatable Bond Count']/{ns}value\"\n", + "cal_hdac_template = \"{ns}calculated-properties/{ns}property[{ns}kind='H Bond Acceptor Count']/{ns}value\"\n", + "cal_hbdc_template = \"{ns}calculated-properties/{ns}property[{ns}kind='H Bond Donor Count']/{ns}value\"\n", + "cal_pkasa_template = \"{ns}calculated-properties/{ns}property[{ns}kind='pKa (strongest acidic)']/{ns}value\"\n", + "cal_pkasb_template = \"{ns}calculated-properties/{ns}property[{ns}kind='pKa (strongest basic)']/{ns}value\"\n", + "cal_pc_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Physiological Charge']/{ns}value\"\n", + "cal_nr_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Number of Rings']/{ns}value\"\n", + "cal_bioa_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Bioavailability']/{ns}value\"\n", + "cal_rof_template = \"{ns}calculated-properties/{ns}property[{ns}kind='Rule of Five']/{ns}value\"\n", + "# experimental properties\n", + "exp_mw_template = \"{ns}experimental-properties/{ns}property[{ns}kind='Molecular Weight']/{ns}value\"\n", + "exp_logp_template = \"{ns}experimental-properties/{ns}property[{ns}kind='logP']/{ns}value\"\n", + "exp_pka_template = \"{ns}experimental-properties/{ns}property[{ns}kind='pKa']/{ns}value\"\n", + "\n", + "rows = list()\n", + "for i, drug in enumerate(root):\n", + " row = collections.OrderedDict()\n", + " assert drug.tag == ns + 'drug'\n", + " row['type'] = drug.get('type')\n", + " row['drugbank_id'] = drug.findtext(ns + \"drugbank-id[@primary='true']\")\n", + " row['name'] = drug.findtext(ns + \"name\")\n", + " row['cal_logp'] = drug.findtext(cal_logp_template.format(ns = ns))\n", + " row['cal_logs'] = drug.findtext(cal_logs_template.format(ns = ns))\n", + " row['cal_water_solubility'] = drug.findtext(cal_ws_template.format(ns = ns))\n", + " row['cal_molecular_weight'] = drug.findtext(cal_mw_template.format(ns = ns))\n", + " row['cal_polar_surface_area'] = drug.findtext(cal_psa_template.format(ns = ns))\n", + " row['cal_refractivity'] = drug.findtext(cal_refr_template.format(ns = ns))\n", + " row['cal_polarizability'] = drug.findtext(cal_pola_template.format(ns = ns))\n", + " row['cal_rotatable_bond_count'] = drug.findtext(cal_rbc_template.format(ns = ns))\n", + " row['cal_h_bond_acceptor_count'] = drug.findtext(cal_hdac_template.format(ns = ns))\n", + " row['cal_h_bond_donor_count'] = drug.findtext(cal_hbdc_template.format(ns = ns))\n", + " row['cal_pka_acidic'] = drug.findtext(cal_pkasa_template.format(ns = ns))\n", + " row['cal_pka_basic'] = drug.findtext(cal_pkasb_template.format(ns = ns))\n", + " row['cal_physiological_charge'] = drug.findtext(cal_pc_template.format(ns = ns))\n", + " row['cal_number_of_rings'] = drug.findtext(cal_nr_template.format(ns = ns))\n", + " row['cal_bioavailability'] = drug.findtext(cal_bioa_template.format(ns = ns))\n", + " row['cal_rule_of_five'] = drug.findtext(cal_rof_template.format(ns = ns))\n", + " row['exp_molecular_weight'] = drug.findtext(exp_mw_template.format(ns = ns))\n", + " row['exp_logp'] = drug.findtext(exp_logp_template.format(ns = ns))\n", + " row['exp_pka'] = drug.findtext(exp_pka_template.format(ns = ns))\n", + " row['half_life'] = drug.findtext(ns + \"half-life\")\n", + " rows.append(row)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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      typedrugbank_idnamecal_logpcal_logscal_water_solubilitycal_molecular_weightcal_polar_surface_areacal_refractivitycal_polarizability...cal_pka_acidiccal_pka_basiccal_physiological_chargecal_number_of_ringscal_bioavailabilitycal_rule_of_fiveexp_molecular_weightexp_logpexp_pkahalf_life
      0biotechDB00001LepirudinNoneNoneNoneNoneNoneNoneNone...NoneNoneNoneNoneNoneNone6963.4250NoneNoneApproximately 1.3 hours
      1biotechDB00002CetuximabNoneNoneNoneNoneNoneNoneNone...NoneNoneNoneNoneNoneNone145781.6000NoneNone114 hrs
      2biotechDB00003Dornase alfaNoneNoneNoneNoneNoneNoneNone...NoneNoneNoneNoneNoneNone29253.9000NoneNone
      3biotechDB00004Denileukin diftitoxNoneNoneNoneNoneNoneNoneNone...NoneNoneNoneNoneNoneNone57647.3000NoneNone70-80 min
      4biotechDB00005EtanerceptNoneNoneNoneNoneNoneNoneNone...NoneNoneNoneNoneNoneNone51234.9000NoneNone102 +/- 30 hrs in individuals with rheumatoid ...
      \n", + "

      5 rows × 23 columns

      \n", + "
      " + ], + "text/plain": [ + " type drugbank_id name cal_logp cal_logs \\\n", + "0 biotech DB00001 Lepirudin None None \n", + "1 biotech DB00002 Cetuximab None None \n", + "2 biotech DB00003 Dornase alfa None None \n", + "3 biotech DB00004 Denileukin diftitox None None \n", + "4 biotech DB00005 Etanercept None None \n", + "\n", + " cal_water_solubility cal_molecular_weight cal_polar_surface_area \\\n", + "0 None None None \n", + "1 None None None \n", + "2 None None None \n", + "3 None None None \n", + "4 None None None \n", + "\n", + " cal_refractivity cal_polarizability \\\n", + "0 None None \n", + "1 None None \n", + "2 None None \n", + "3 None None \n", + "4 None None \n", + "\n", + " ... cal_pka_acidic \\\n", + "0 ... None \n", + "1 ... None \n", + "2 ... None \n", + "3 ... None \n", + "4 ... None \n", + "\n", + " cal_pka_basic cal_physiological_charge cal_number_of_rings \\\n", + "0 None None None \n", + "1 None None None \n", + "2 None None None \n", + "3 None None None \n", + "4 None None None \n", + "\n", + " cal_bioavailability cal_rule_of_five exp_molecular_weight exp_logp exp_pka \\\n", + "0 None None 6963.4250 None None \n", + "1 None None 145781.6000 None None \n", + "2 None None 29253.9000 None None \n", + "3 None None 57647.3000 None None \n", + "4 None None 51234.9000 None None \n", + "\n", + " half_life \n", + "0 Approximately 1.3 hours \n", + "1 114 hrs \n", + "2 \n", + "3 70-80 min \n", + "4 102 +/- 30 hrs in individuals with rheumatoid ... \n", + "\n", + "[5 rows x 23 columns]" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# combine multiple values of the same feature\n", + "def collapse_list_values(row):\n", + " for key, value in row.items():\n", + " if isinstance(value, list):\n", + " row[key] = '|'.join(value)\n", + " return row\n", + "\n", + "rows = list(map(collapse_list_values, rows))\n", + "drugbank_df = pandas.DataFrame.from_dict(rows)\n", + "drugbank_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "# output extracted features to tsv file\n", + "drugbank_df.to_csv(path_or_buf='data/drugbank_halflife.tsv', sep='\\t', index=False)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Summary statistics of extracted structural information" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + " 6439\n", + "2 hours 16\n", + "1 hour 12\n", + "10 hours 12\n", + "3 hours 8\n", + "6-8 hours 8\n", + "2.5 hours 8\n", + "5 hours 8\n", + "20 hours 8\n", + "1-2 hours 7\n", + "2-3 hours 7\n", + "8 hours 7\n", + "4 hours 7\n", + "1.5 hours 7\n", + "2-4 hours 6\n", + "6 hours 6\n", + "3.5 hours 5\n", + "9 hours 5\n", + "12 hours 5\n", + "3-4 hours 5\n", + "4.5 hours 5\n", + "7 hours 5\n", + "0.8 hours (mammalian reticulocytes, in vitro) 5\n", + "10 minutes 4\n", + "3-8 hours 4\n", + "6-12 hours 4\n", + "36 hours 4\n", + "10-20 hours 4\n", + "24 hours 4\n", + "3-6 hours 4\n", + " ... \n", + "Single-dose terminal half life: 14.2 hours\\r\\nEffective multiple-dose half life: 24 hours 1\n", + "The half life of EPA is 89 hours. 1\n", + "2.1 to 3.4 hours. 1\n", + "Initial half-life values range from 25-65 hours, decreasing to 12-17 hours on repeated doses. 1\n", + "14-18 hours 1\n", + "70-100 hours 1\n", + "2 to 4 weeks 1\n", + "39 and 51 minutes 1\n", + "Intravenous, healthy adults = 1.8 to 6.4 hours (mean of 3 hours) 1\n", + "Alpha phase: approximately 4 hours; Beta phase: 25-36 hours 1\n", + "Fosphenytoin has a half-life of approximately 15 minutes. 1\n", + "2 hours (range 1.5-3.5 hours). 1\n", + "21-24 hours 1\n", + "The terminal half life is 5-9 hours in adults and 11-13 hours in the elderly. 1\n", + "Golimumab has a long half-life of about 2 weeks. 1\n", + "4.5 hours (Ophthalmic) 1\n", + "7-14 hours 1\n", + "88 minutes 1\n", + "Rapid distribution half-life of about 2 minutes and an elimination half-life of about 9 minutes. The acid metabolite has an elimination half-life of about 3.7 hours. 1\n", + "The mean serum half-life is approximately 2.0 hours, independent of the route of administration. 1\n", + "11 ± 4 days 1\n", + "Elimination half-life of 22 minutes. 1\n", + "The mean half-life of OFP in blood 1.9 minutes 1\n", + "T4, 6 to 7 days. T3, 1 to 2 days. 1\n", + "Terminal plasma elimation half-life = 14 days (for all doses); 1\n", + "The observed half-lives in healthy subjects are approximately 45 minutes after oral dosing and 12 hours after topical dosing, indicating percutaneous absorption rate-limited kinetics. 1\n", + "When a single oral dose is given, the terminal elimination half-life is approximately 17 hours. 1\n", + "4 to 6 hours. 1\n", + "Alpha: 1 hour. Beta: 24 hours, but lengthens to 72 to 115 hours with prolonged intravenous infusion. 1\n", + "21-25 hours 1\n", + "Name: half_life, Length: 1089, dtype: int64" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# The half life information is in free text & various format\n", + "drugbank_df['half_life'].value_counts()" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "7759" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# number of extracted drugs \n", + "len(drugbank_df)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1320" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# number of extracted drugs with half life information\n", + "len(drugbank_df) - sum(drugbank_df['half_life'] == '')" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "type 7759\n", + "drugbank_id 7759\n", + "name 7759\n", + "cal_logp 6866\n", + "cal_logs 6746\n", + "cal_water_solubility 6746\n", + "cal_molecular_weight 6870\n", + "cal_polar_surface_area 6868\n", + "cal_refractivity 6868\n", + "cal_polarizability 6863\n", + "cal_rotatable_bond_count 6868\n", + "cal_h_bond_acceptor_count 6868\n", + "cal_h_bond_donor_count 6868\n", + "cal_pka_acidic 5890\n", + "cal_pka_basic 6438\n", + "cal_physiological_charge 6868\n", + "cal_number_of_rings 6868\n", + "cal_bioavailability 6868\n", + "cal_rule_of_five 5433\n", + "exp_molecular_weight 153\n", + "exp_logp 1391\n", + "exp_pka 417\n", + "half_life 7759\n", + "dtype: int64" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# number of extracted drugs with other structural information\n", + "len(drugbank_df) - drugbank_df.isin([None]).sum(axis=0)" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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      typedrugbank_idnamecal_logpcal_logscal_water_solubilitycal_molecular_weightcal_polar_surface_areacal_refractivitycal_polarizability...cal_pka_acidiccal_pka_basiccal_physiological_chargecal_number_of_ringscal_bioavailabilitycal_rule_of_fiveexp_molecular_weightexp_logpexp_pkahalf_life
      13small moleculeDB00014Goserelin0.3-4.72.83e-02 g/l1269.4105495.89325.84131.22...9.2710.82260NoneNone-2None4-5 hours
      34small moleculeDB00035Desmopressin-1-41.10e-01 g/l1069.217435.41279.78106.19...9.511.77140NoneNone-4.2NoneOral t<sub>1/2</sub>=1.5-2.5 hours. Intranasal...
      48small moleculeDB00050Cetrorelix1.33-5.36.94e-03 g/l1431.038495.67384.16148.09...9.4911.11160NoneNoneNoneNone~62.8 hours
      86small moleculeDB00091Cyclosporine4.12-5.19.52e-03 g/l1202.6112278.8327.14133.24...11.83-2.4010NoneNoneNoneNoneBiphasic and variable, approximately 7 hours (...
      88small moleculeDB00093Felypressin-1.1-4.44.53e-02 g/l1040.219405.32264.79103.93...11.3910.18240NoneNoneNoneNone
      \n", + "

      5 rows × 23 columns

      \n", + "
      " + ], + "text/plain": [ + " type drugbank_id name cal_logp cal_logs \\\n", + "13 small molecule DB00014 Goserelin 0.3 -4.7 \n", + "34 small molecule DB00035 Desmopressin -1 -4 \n", + "48 small molecule DB00050 Cetrorelix 1.33 -5.3 \n", + "86 small molecule DB00091 Cyclosporine 4.12 -5.1 \n", + "88 small molecule DB00093 Felypressin -1.1 -4.4 \n", + "\n", + " cal_water_solubility cal_molecular_weight cal_polar_surface_area \\\n", + "13 2.83e-02 g/l 1269.4105 495.89 \n", + "34 1.10e-01 g/l 1069.217 435.41 \n", + "48 6.94e-03 g/l 1431.038 495.67 \n", + "86 9.52e-03 g/l 1202.6112 278.8 \n", + "88 4.53e-02 g/l 1040.219 405.32 \n", + "\n", + " cal_refractivity cal_polarizability \\\n", + "13 325.84 131.22 \n", + "34 279.78 106.19 \n", + "48 384.16 148.09 \n", + "86 327.14 133.24 \n", + "88 264.79 103.93 \n", + "\n", + " ... cal_pka_acidic \\\n", + "13 ... 9.27 \n", + "34 ... 9.5 \n", + "48 ... 9.49 \n", + "86 ... 11.83 \n", + "88 ... 11.39 \n", + "\n", + " cal_pka_basic cal_physiological_charge cal_number_of_rings \\\n", + "13 10.82 2 6 \n", + "34 11.77 1 4 \n", + "48 11.11 1 6 \n", + "86 -2.4 0 1 \n", + "88 10.18 2 4 \n", + "\n", + " cal_bioavailability cal_rule_of_five exp_molecular_weight exp_logp exp_pka \\\n", + "13 0 None None -2 None \n", + "34 0 None None -4.2 None \n", + "48 0 None None None None \n", + "86 0 None None None None \n", + "88 0 None None None None \n", + "\n", + " half_life \n", + "13 4-5 hours \n", + "34 Oral t1/2=1.5-2.5 hours. Intranasal... \n", + "48 ~62.8 hours \n", + "86 Biphasic and variable, approximately 7 hours (... \n", + "88 \n", + "\n", + "[5 rows x 23 columns]" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# drugs with logP, MW, and solubility information. These features can be used to predict half-life of a drug\n", + "other_info = drugbank_df.isin([None])['cal_logp'] & drugbank_df.isin([None])['cal_water_solubility'] & drugbank_df.isin([None])['cal_molecular_weight']\n", + "drugbank_df1 = drugbank_df[~other_info]\n", + "drugbank_df1.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1145" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# number of extracted drugs with logP, MW, solubility, and half life information\n", + "len(drugbank_df1) - sum(drugbank_df1['half_life'] == '')" + ] + } + ], + "metadata": { + "anaconda-cloud": {}, + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 1 +} diff --git a/predict-halflife.ipynb b/predict-halflife.ipynb new file mode 100644 index 0000000..fa46e8f --- /dev/null +++ b/predict-halflife.ipynb @@ -0,0 +1,272 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Predict half-life of drugs based on structural properties" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd\n", + "from sklearn.ensemble import RandomForestRegressor\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Read in half-life and structural info of drugs, check summary statistics" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "# read in half-life and other structural info of drugs\n", + "data_df = pd.read_excel('data/drugbank_halflife_curated.xlsx')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "# Extract value from water solubility (e.g. '5.12e-04 g/l')\n", + "data_df['cal_water_solubility'] = data_df.cal_water_solubility.str.replace(' g/l','').astype(float)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1023" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Drugs with half-life info\n", + "half_life_id = ~data_df['half_life_hours_curated'].isna()\n", + "half_life_df = data_df[half_life_id]\n", + "half_life_id.sum()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "type 1023\n", + "drugbank_id 1023\n", + "name 1023\n", + "cal_logp 907\n", + "cal_logs 889\n", + "cal_water_solubility 889\n", + "cal_molecular_weight 907\n", + "cal_polar_surface_area 905\n", + "cal_refractivity 905\n", + "cal_polarizability 903\n", + "cal_rotatable_bond_count 905\n", + "cal_h_bond_acceptor_count 905\n", + "cal_h_bond_donor_count 905\n", + "cal_pka_acidic 726\n", + "cal_pka_basic 876\n", + "cal_physiological_charge 906\n", + "cal_number_of_rings 906\n", + "cal_bioavailability 906\n", + "cal_rule_of_five 709\n", + "exp_molecular_weight 78\n", + "exp_logp 731\n", + "exp_pka 168\n", + "half_life 1023\n", + "half_life_hours_curated 1023\n", + "dtype: int64" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Drugs with half-life and other structural info\n", + "len(half_life_df) - half_life_df.isna().sum(axis=0)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First, build a random forest model predicting half-life based on logP, water solubility, and molecular weight. \n", + "Previous studies have suggested that these three properties are most informative of half-life." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "889" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Extract LogP, solubility, and MW for half life prediction\n", + "half_life_len = len(half_life_df)\n", + "query_col_names = ['cal_logp','cal_water_solubility','cal_molecular_weight','half_life_hours_curated']\n", + "row_id = half_life_df.loc[:,query_col_names].isna().sum(axis=1) == 0\n", + "complete_data_df = half_life_df.loc[row_id,query_col_names]\n", + "# number of samples for training\n", + "len(complete_data_df)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
      " + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# Build random forest model\n", + "y = complete_data_df.loc[:,'half_life_hours_curated']\n", + "X = complete_data_df.iloc[:, :-1]\n", + "regr = RandomForestRegressor(random_state=0, n_estimators=1000, oob_score = True)\n", + "regr.fit(X, y)\n", + "# plot actual half-life vs out-of-bag prediction\n", + "plt.scatter(np.log10(y), np.log10(regr.oob_prediction_))\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, build a random forest model predicting half-life based on all structural properties extracted from DrugBank." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "687" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Extract all calculated structural properties for half life prediction\n", + "half_life_len = len(half_life_df)\n", + "query_col_names = ['cal_logp','cal_logs',\n", + " 'cal_water_solubility','cal_molecular_weight','cal_polar_surface_area',\n", + " 'cal_refractivity','cal_polarizability','cal_rotatable_bond_count',\n", + " 'cal_h_bond_acceptor_count','cal_h_bond_donor_count','cal_pka_acidic',\n", + " 'cal_pka_basic','cal_physiological_charge','cal_number_of_rings',\n", + " 'cal_bioavailability','half_life_hours_curated']\n", + "row_id = half_life_df.loc[:,query_col_names].isna().sum(axis=1) == 0\n", + "complete_data_df = half_life_df.loc[row_id,query_col_names]\n", + "# number of samples for training\n", + "len(complete_data_df)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
      " + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# Build random forest model\n", + "y = complete_data_df.loc[:,'half_life_hours_curated']\n", + "X = complete_data_df.iloc[:, :-1]\n", + "regr = RandomForestRegressor(random_state=0, n_estimators=1000, oob_score = True)\n", + "regr.fit(X, y)\n", + "# plot actual half-life vs out-of-bag prediction\n", + "plt.scatter(np.log10(y), np.log10(regr.oob_prediction_))\n", + "plt.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Both models have poor performance according to two plots." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python [conda env:hetmech]", + "language": "python", + "name": "conda-env-hetmech-py" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}

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DB01587 Ketazolam 113.0 +small molecule DB00708 Sufentanil 4.42 +small molecule DB01186 Pergolide 27.0 +small molecule DB01175 Escitalopram 29.5 +small molecule DB00560 Tigecycline 35.0 +small molecule DB00361 Vinorelbine 35.65 +small molecule DB00304 Desogestrel 27.8 +biotech DB01257 Eculizumab 272.0 +small molecule DB01119 Diazoxide 28.0 +small molecule DB00250 Dapsone 28.0 +small molecule DB00146 Calcidiol 288.0 +small molecule DB06144 Sertindole 72.0 +small molecule DB00148 Creatine 3.0 +small molecule DB00641 Simvastatin 3.0 +small molecule DB00666 Nafarelin 3.0 +small molecule DB00768 Olopatadine 3.0 +small molecule DB01425 Alizapride 3.0 +small molecule DB04829 Lysergic Acid Diethylamide 3.0 +small molecule DB06696 Arbekacin 3.0 +small molecule DB08792 Diloxanide 3.0 +small molecule DB01095 Fluvastatin 3.0 +small molecule DB00545 Pyridostigmine 3.0 +small molecule DB00727 Nitroglycerin 0.05 +small molecule DB00416 Metocurine Iodide 3.5 +small molecule DB00960 Pindolol 3.5 +small molecule DB05099 Ancrod 4.0 +small molecule DB01275 Hydralazine 5.0 +small molecule DB00201 Caffeine 5.0 +small molecule DB00754 Ethotoin 6.0 +small molecule DB00819 Acetazolamide 6.0 +small molecule DB00502 Haloperidol 504.0 +small molecule DB00531 Cyclophosphamide 7.5 +small molecule DB00794 Primidone 13.0 +small molecule DB00918 Almotriptan 3.5 +small molecule DB01005 Hydroxyurea 3.5 +small molecule DB01059 Norfloxacin 3.5 +small molecule DB01211 Clarithromycin 3.5 +small molecule DB06698 Betahistine 3.5 +small molecule DB00671 Cefixime 3.5 +small molecule DB00412 Rosiglitazone 3.5 +small molecule DB00503 Ritonavir 4.0 +small molecule DB04898 Ximelagatran 4.0 +small molecule DB06725 Lornoxicam 4.0 +small molecule DB00514 Dextromethorphan 4.5 +small molecule DB01364 Ephedrine 4.5 +small molecule DB04982 Talampanel 4.5 +small molecule DB05016 PTC124 4.5 +small molecule DB00264 Metoprolol 5.0 +small molecule DB01132 Pioglitazone 5.0 +small molecule DB00576 Sulfamethizole 5.5 +small 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30.0 +small molecule DB00196 Fluconazole 30.0 +biotech DB05136 Bavituximab 30.0 +small molecule DB00456 Cefalotin 0.5 +small molecule DB04894 Vapreotide 0.5 +small molecule DB01348 Spirapril 32.5 +small molecule DB00417 Penicillin V 0.58 +small molecule DB01440 Gamma Hydroxybutyric Acid 0.75 +small molecule DB00554 Piroxicam 53.0 +small molecule DB01068 Clonazepam 35.0 +small molecule DB00381 Amlodipine 40.0 +small molecule DB05109 Trabectedin 41.5 +small molecule DB00849 Methylphenobarbital 34.0 +small molecule DB00351 Megestrol acetate 34.0 +small molecule DB08864 Rilpivirine 44.5 +small molecule DB00396 Progesterone 44.97 +small molecule DB00215 Citalopram 35.0 +small molecule DB00241 Butalbital 35.0 +small molecule DB06589 Pazopanib 35.0 +small molecule DB01065 Melatonin 0.71 +small molecule DB05229 Beraprost 0.625 +small molecule DB00977 Ethinyl Estradiol 36.0 +small molecule DB00783 Estradiol 36.0 +small molecule DB00857 Terbinafine 36.0 +small molecule DB00970 Dactinomycin 36.0 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0.67 +small molecule DB00362 Anidulafungin 45.0 +small molecule DB00625 Efavirenz 47.5 +small molecule DB00653 Magnesium Sulfate 43.2 +biotech DB01271 Idursulfase 0.73 +biotech DB04956 Afelimomab 44.7 +small molecule DB00615 Rifabutin 45.0 +small molecule DB00238 Nevirapine 45.0 +biotech DB00103 Agalsidase beta 1.23 +small molecule DB00880 Chlorothiazide 1.38 +small molecule DB00566 Succimer 48.0 +small molecule DB00317 Gefitinib 48.0 +small molecule DB00459 Acitretin 49.0 +small molecule DB01551 Dihydrocodeine 4.0 +small molecule DB01082 Streptomycin 5.0 +small molecule DB00185 Cevimeline 5.0 +biotech DB00095 Efalizumab 120.0 +small molecule DB00539 Toremifene 120.0 +small molecule DB00285 Venlafaxine 5.0 +small molecule DB00289 Atomoxetine 5.0 +small molecule DB00336 Nitrofural 5.0 +small molecule DB00444 Teniposide 5.0 +small molecule DB00803 Colistin 5.0 +small molecule DB00851 Dacarbazine 5.0 +small molecule DB00872 Conivaptan 5.0 +small molecule DB01020 Isosorbide Mononitrate 5.0 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60.0 +biotech DB00063 Eptifibatide 2.5 +biotech DB00112 Bevacizumab 480.0 +small molecule DB01131 Proguanil 20.0 +small molecule DB01403 Methotrimeprazine 20.0 +small molecule DB00461 Nabumetone 23.0 +small molecule DB01406 Danazol 24.0 +small molecule DB00645 Dyclonine 0.25 +small molecule DB00672 Chlorpropamide 36.0 +small molecule DB01138 Sulfinpyrazone 5.0 +small molecule DB01610 Valganciclovir 4.08 +small molecule DB00296 Ropivacaine 4.2 +small molecule DB00377 Palonosetron 40.0 +biotech DB01278 Pramlintide 0.8 +small molecule DB00222 Glimepiride 5.0 +small molecule DB02703 Fusidic Acid 5.5 +small molecule DB00115 Cyanocobalamin 144.0 +small molecule DB00200 Hydroxocobalamin 144.0 +small molecule DB01220 Rifaximin 6.0 +small molecule DB04879 Vatalanib 6.0 +small molecule DB00532 Mephenytoin 7.0 +small molecule DB01124 Tolbutamide 7.0 +small molecule DB04991 XL784 8.0 +small molecule DB05032 REV131 8.0 +small molecule DB00821 Carprofen 8.0 +small molecule DB01405 Temafloxacin 8.0 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DB08930 Dolutegravir 14.0 +small molecule DB00997 Doxorubicin 34.0 +small molecule DB08961 Azosemide 2.5 +biotech DB00008 Peginterferon alfa-2a 80.0 +small molecule DB06212 Tolvaptan 12.0 +small molecule DB06203 Alogliptin 21.0 +small molecule DB04938 Ospemifene 26.0 +small molecule DB04953 Ezogabine 7.5 +small molecule DB01283 Lumiracoxib 4.0 +small molecule DB06616 Bosutinib 22.5 +biotech DB08904 Certolizumab pegol 336.0 +small molecule DB08905 Formestane 0.3 +small molecule DB06209 Prasugrel 7.4 +small molecule DB00839 Tolazamide 7.0 +small molecule DB06771 Besifloxacin 7.0 +small molecule DB01056 Tocainide 15.0 +small molecule DB01627 Lincomycin 5.4 +small molecule DB01577 Methamphetamine 4.5 +small molecule DB00419 Miglustat 6.5 +small molecule DB01501 Difenoxin 7.24 +small molecule DB00485 Dicloxacillin 0.7 +small molecule DB00800 Fenoldopam 0.08 +small molecule DB01764 Dalfopristin 0.7 +small molecule DB00732 Atracurium 0.33 +small molecule DB04876 Vildagliptin 1.5 +small molecule DB00248 Cabergoline 66.0 +small molecule DB00611 Butorphanol 18.0 +small molecule DB00496 Darifenacin 16.0 +small molecule DB08872 gabapentin enacarbil 5.55 +small molecule DB00491 Miglitol 2.0 +small molecule DB01084 Emedastine 3.5 +small molecule DB01591 Solifenacin 56.5 +small molecule DB06766 Alcaftadine 2.0 +small molecule DB00684 Tobramycin 2.0 +small molecule DB01273 Varenicline 24.0 +small molecule DB00275 Olmesartan 13.0 +small molecule DB00974 Edetic Acid 0.67 +small molecule DB08887 Icosapent ethyl 89.0 +biotech DB08935 Obinutuzumab 681.6 +small molecule DB01331 Cefoxitin 0.92 +small molecule DB08826 Deferiprone 1.9 +small molecule DB08822 Azilsartan medoxomil 11.0 +small molecule DB06663 Pasireotide 12.0 +small molecule DB06811 Polidocanol 1.5 +small molecule DB00799 Tazarotene 18.0 +small molecule DB01400 Neostigmine 52.0 +small molecule DB04911 Oritavancin 195.4 +small molecule DB00282 Pamidronate 28.0 +small molecule DB00188 Bortezomib 12.0 +small molecule DB00740 Riluzole 12.0 +small molecule DB00662 Trimethobenzamide 8.0 +small molecule DB00315 Zolmitriptan 3.0 +small molecule DB01609 Deferasirox 12.0 +biotech DB05829 Preotact 1.5 +small molecule DB01041 Thalidomide 6.0 +small molecule DB00556 Perflutren 1.9 +small molecule DB00303 Ertapenem 4.0 +small molecule DB00954 Dirithromycin 8.0 +small molecule DB00827 Cinoxacin 1.5 +small molecule DB01329 Cefoperazone 2.0 +small molecule DB06700 Desvenlafaxine 11.1 +biotech DB00097 Choriogonadotropin alfa 29.0 +small molecule DB01251 Gliquidone 8.0 +small molecule DB08880 Teriflunomide 444.0 +small molecule DB00788 Naproxen 15.0 +small molecule DB01254 Dasatinib 4.0 +small molecule DB01319 Fosamprenavir 7.7 +small molecule DB04871 Lorcaserin 11.0 +small molecule DB00499 Flutamide 6.0 +small molecule DB01291 Pirbuterol 2.0 +small molecule DB00968 Methyldopa 1.75 +small molecule DB00844 Nalbuphine 5.0 +small molecule DB01215 Estazolam 17.0 +small molecule DB01230 Pemoline 12.0 +small molecule DB00513 Aminocaproic Acid 2.0 +small molecule DB00216 Eletriptan 4.0 +small molecule DB00876 Eprosartan 7.0 +small molecule DB01267 Paliperidone 23.0 +biotech DB08870 Brentuximab vedotin 120.0 +small molecule DB00631 Clofarabine 5.2 +small molecule DB01262 Decitabine 0.51 +small molecule DB08604 Triclosan 21.0 +small molecule DB01511 Delorazepam 97.5 +small molecule DB00644 Gonadorelin 0.42 +small molecule DB00300 Tenofovir 17.0 +small molecule DB00352 Tioguanine 1.33 diff --git a/extract-curated-halflife.ipynb b/extract-curated-halflife.ipynb new file mode 100644 index 0000000..92e43ad --- /dev/null +++ b/extract-curated-halflife.ipynb @@ -0,0 +1,155 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Extract curated half-life of drugs from xlsx file" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "# read in half-life and other structural info of drugs\n", + "data_df = pd.read_excel('data/drugbank_halflife_curated.xlsx')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "