diff --git "a/data2/tox21/valid.csv" "b/data2/tox21/valid.csv"
new file mode 100644--- /dev/null
+++ "b/data2/tox21/valid.csv"
@@ -0,0 +1,784 @@
+NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles,molt5
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX21728,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1,"{'generated_text': 'The molecule is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,1.0,,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1,{'generated_text': 'The molecule is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a member of morpholines and a C-nitro compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],{'generated_text': 'The molecule is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.'}
+0.0,0.0,0.0,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C,"{'generated_text': 'The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethoxy-1-methylbutyl)thio group at the nitrogen atom. It is an aromatic amide, an ether, a member of thiomorpholines and an organochlorine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25533,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,"{'generated_text': 'The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a 2-(diethylamino)ethoxy group at position 2. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of chromanes, an ether and a secondary amino compound.'}"
+,,,,,,,0.0,,0.0,,,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,{'generated_text': 'The molecule is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->4)-alpha-D-glucose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4284,COCC(C)O,{'generated_text': 'The molecule is an alkyl alcohol that is propan-1-ol substituted by a methoxy group at position 3. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a methyl ester.'}
+0.0,,,1.0,0.0,,0.0,,0.0,1.0,0.0,,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-diol in which the hydrogens at position 2 are replaced by a 2,4-dichlorophenyl group and a 2-(2,4-dichlorophenoxy)ethoxy group. It is an ether and a member of cyclopropanes.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27267,Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1,"{'generated_text': 'The molecule is an N-(2,6-dimethylindan-1-yl)-6-(1-hydroxyethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX3951,CC1=C(C(=O)Nc2ccccc2)SCCO1,{'generated_text': 'The molecule is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.'}
+0.0,0.0,1.0,,1.0,0.0,,0.0,0.0,1.0,,0.0,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,"{'generated_text': 'The molecule is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,"{'generated_text': 'The molecule is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a triamine. It derives from a chloramphenicol.'}"
+0.0,0.0,,1.0,,,0.0,,0.0,0.0,1.0,0.0,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O,{'generated_text': 'The molecule is a cyclohexenecarboxylate ester that consists of 4-chlorocyclohexene-1-carboxylic acid bearing a cyclohexen-1-yl substituent at position 1. It has a role as a metabolite. It is a cyclohexenecarboxylate ester and an organochlorine compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27873,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,{'generated_text': 'The molecule is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-methyl-4-O-acetyl-alpha-L-arabinopyranosyl derivative. It derives from a beta-D-glucose and a 2-methyl-4-O-acetyl-alpha-L-arabinopyranose.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,1.0,1.0,0.0,1.0,TOX6262,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,"{'generated_text': 'The molecule is a cyclic ether that is hexahydro-1H-3,6-methanoxazine-1,4-dione substituted by a 2-hydroxyethyl group at position 4 and a morpholin-4-ylmethyl group at position 6. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of morpholines, a member of phenols, a cyclic ether and an organonitrogen heterocyclic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5079,CC(C)CNCC(C)C,{'generated_text': 'The molecule is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium.'}
+0.0,0.0,1.0,,1.0,,,,1.0,,1.0,0.0,TOX2399,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene substituted by a hydroxy group at position 4 and a methylenedioxy group across positions 7 and 8. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, a cyclic ketal, an enol and a member of phenols.'}"
+1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25254,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,"{'generated_text': 'The molecule is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.'}"
+0.0,0.0,0.0,,0.0,,1.0,,1.0,1.0,,1.0,TOX813,C[Hg]Cl,"{'generated_text': 'The molecule is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX818,CN(C)CCN(Cc1cccs1)c1ccccn1,"{'generated_text': 'The molecule is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines, a member of benzenes, an ether and a tertiary amino compound. It is a conjugate base of a varenicline(1+).'}"
+0.0,,1.0,,,,,0.0,0.0,,,1.0,TOX29086,Clc1ccc2cc3ccccc3cc2c1,"{'generated_text': 'The molecule is a cyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by a chlorine at position 8. It is an organochlorine compound and a cyclic hydrocarbon.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,,0.0,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29331,CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,{'generated_text': 'The molecule is a quaternary ammonium salt that is the iron(III) salt of 2-methyl-1-(trimethylsulfonyl)-2-hydroxypropan-1-ol. It is a quaternary ammonium salt and an iron molecular entity. It contains an iron(3+) and a 2-methyl-1-(trimethylsulfonyl)-2-hydroxypropan-1-ol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27677,CC1OCCC1=O,{'generated_text': 'The molecule is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27675,CC1CCCC(=O)C1=O,{'generated_text': 'The molecule is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.'}
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,,TOX27679,CCCCCc1ccco1,"{'generated_text': 'The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1,"{'generated_text': 'The molecule is an anionic sulfide that is the conjugate base of hexadecylsulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a hexadecylsulfonic acid.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21708,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1,"{'generated_text': 'The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(pyridin-2-yl)-1,3-dihydro-2H-1,2,4-triazol-5-yl sulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(pyridin-2-yl)-1,3-dihydro-2H-1,2,4-triazol-5-yl sulfonic acid.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.'}"
+0.0,0.0,0.0,0.0,,0.0,,,0.0,0.0,,1.0,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"{'generated_text': 'The molecule is a member of the class of tertiary amines that is 1,2,3,4-tetrahydroquinoline which is substituted by a [4-(dimethylamino)phenyl]nitrilo group at position 2. It is a member of tertiary amines, a tertiary amino compound and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,"{'generated_text': 'The molecule is an acetate ester that is propyl acetate substituted by a 2,4,6-trichloro-1H-pyrrolyl group at position 2. It is a member of pyrroles and an acetate ester.'}"
+0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX2947,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,{'generated_text': 'The molecule is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).'}
+0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,,0.0,0.0,TOX2946,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,"{'generated_text': 'The molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C,"{'generated_text': 'The molecule is a cyclic ketone that is 3,7-dihydronaphthalen-1-one substituted by an acetyl group at position 5 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a cyclic ketone, an enone and an enol.'}"
+0.0,,0.0,0.0,,,,0.0,0.0,,1.0,,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester obtained by formal condensation of the carboxy group of cyclohexene-1-carboxylic acid with the hydroxy group of 1-(2,4,4-trichlorophenyl)ethyl alcohol. It has a role as a pyrethroid ester insecticide. It is a cyclohexenecarboxylate ester and a trichlorobenzene. It derives from a cyclohexene-1-carboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24939,COc1c(Br)cc(Br)c(C)c1Br,"{'generated_text': ""The molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.""}"
+,,,,,,,,,0.0,,,TOX25083,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,3,4-tetrahydropyrazin-2(1H)-one substituted by an amino group at position 5, a propan-2-ylidene group at position 3 and a piperidin-1-yl group at position 4. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of pyrazines, a member of piperidines, a pyrrolopyrazine and a primary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,1.0,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,"{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by 3,4-dimethylthioethyl groups. It is a triglyceride and a dithioethyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3,4-tetrahydrothiadiazole which is substituted at positions 4 and 5 by morpholin-4-yl and (1,3-benzothiazol-2-yl)methyl groups, respectively. A fungicide used to control powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of thiadiazoles, a member of morpholines, a member of benzenes, an ether, a conazole fungicide and a triazole fungicide.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX29366,COC(=O)c1ccc(CBr)cc1,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of bromobenzene with methanol. It has a role as a metabolite. It is a methyl ester and a bromoindole. It derives from a bromobenzene.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX151,CC(=O)OCc1ccccc1,{'generated_text': 'The molecule is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,{'generated_text': 'The molecule is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.'}
+0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,,0.0,TOX26267,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,"{'generated_text': 'The molecule is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and cyclohexyl groups respectively. A fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a 1,2-dithiole and a thiole antifungal agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27243,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,"{'generated_text': 'The molecule is a steroid glucuronide anion that is the conjugate base of 4-deoxy-Delta(4)-beta-D-GlcpA-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp2A, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpA-(1->4)-alpha-D-Glcp2A-(1->3)-beta-D-GlcpNAc.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27244,OCCCC1CCCCC1,"{'generated_text': 'The molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6059,N#CCCC#N,{'generated_text': 'The molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C,{'generated_text': 'The molecule is an enone that is (4E)-4-heptene-3-one substituted by methyl groups at position 2 and 6. It is an enone and a methyl ketone.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX703,NN,{'generated_text': 'The molecule is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide.'}
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,"{'generated_text': 'The molecule is a butanoate ester that is the methyl ester of 1-(methylamino)butan-1-ol. It has a role as a muscarinic agonist and a plant metabolite. It is a butanoate ester, a tertiary amino compound and a methyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4878,N#CC1(O)CCCCC1,"{'generated_text': 'The molecule is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.'}"
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25759,CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,{'generated_text': 'The molecule is a dipeptide composed of L-leucine and L-valine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-valine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27659,CCCCCC=CCC(=O)OC,{'generated_text': 'The molecule is a fatty acid methyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.'}
+0.0,0.0,1.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(piperidin-1-yl)propanoic acid with the amino group of 7-amino-N-(2-chloroethyl)-1-[3-(4-aminobutoxy)propyl]-1,3-diazepane. It is a member of triazoles, a monocarboxylic acid amide, an organochlorine compound, a tertiary amino compound and an aromatic ether.'}"
+0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX27383,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of oxidized luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oxidized luciferin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,,0.0,TOX27034,CC/C=C\CC/C=C/C(OCC)OCC,"{'generated_text': 'The molecule is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27037,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,"{'generated_text': 'The molecule is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"{'generated_text': ""The molecule is a purine 2'-deoxyribonucleoside that is 9H-purine attached to a chloro group at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite, a human metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a 9H-purine.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX5609,COC=O,"{'generated_text': 'The molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 °C) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26921,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1,"{'generated_text': 'The molecule is a tetrapeptide composed of L-alanine, L-glutamine, L-asparagine, and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine, a L-asparagine and a L-cysteine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22232,CC(CC=O)CCCC(C)(C)O,{'generated_text': 'The molecule is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol.'}
+0.0,0.0,,,,,,,,,1.0,,TOX25860,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by a methyl group at position 1 and a 1-methyl-2-(cyclopropylamino)ethyl group at position 4. It has a role as a human metabolite. It is a cycloalkane and a volatile organic compound.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,"{'generated_text': 'The molecule is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a benzamide fungicide, a member of benzamides, an ether and a tertiary carboxamide. It is a conjugate base of a metoclopramide(1+).'}"
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,1.0,,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,{'generated_text': 'The molecule is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin.'}
+0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,0.0,0.0,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide.'}"
+1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX28923,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,"{'generated_text': 'The molecule is a 6-hydroxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan.'}"
+0.0,,1.0,,1.0,,1.0,0.0,0.0,1.0,1.0,,TOX21629,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N-[(1-benzothiophen-2-ylcarbonyl)amino]-L-cysteine with the thiol group of 1-benzothiophene-2-carboxylic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an organic disulfide, a member of thiophenes, a monocarboxylic acid amide and a tertiary carboxamide. It derives from a N-[(1-benzothiophen-2-ylcarbonyl)amino]-L-cysteine-2-carboxylic acid.'}"
+,,,,,,,,,0.0,,,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 2,3,4,5,6,7,8-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 3, 4 and 7. It has a role as a plant metabolite. It is a cyclic monoterpene ketone, an enone and an olefinic compound.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9108,C[N+](C)(C)C,{'generated_text': 'The molecule is a tertiary amine that consists of cyclopropane bearing two methyl substituents both attached to the nitrogen. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a tertiary amine and a quaternary ammonium ion.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1,"{'generated_text': 'The molecule is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,TOX29389,O=c1c(=O)c2cccc3cccc1c32,"{'generated_text': 'The molecule is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a methyl group at position 4.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5591,CN(CCO)CCO,{'generated_text': 'The molecule is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22005,CCCCCCCCCCCCCC(=O)OCC(O)CO,{'generated_text': 'The molecule is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9169,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC,{'generated_text': 'The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24877,CCC(=O)Nc1cccc(N)c1,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of propionic acid with ammonia. It is a monocarboxylic acid amide, a primary fatty amide and a member of pyrroles. It derives from a propionic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28719,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,"{'generated_text': 'The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.'}"
+0.0,0.0,1.0,,0.0,0.0,,,0.0,,,0.0,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,"{'generated_text': 'The molecule is a sulfoxide that is a metabolite of sulfoxide in which one of the methyl hydrogens has been replaced by a 2-(1,3-benzothiazol-2-yl)ethyl group. It has a role as a marine xenobiotic metabolite. It is a member of benzothiazoles, a sulfoxide and a member of piperidines.'}"
+0.0,0.0,1.0,0.0,1.0,,0.0,,0.0,0.0,,0.0,TOX5037,CCN(CC)c1cccc(O)c1,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1-pyrrole substituted at position 2 by a 2-(diethylamino)ethyl group. It is an ether and a member of pyrroles.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,TOX5895,Nc1ccc(Nc2ccccc2)cc1,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium.'}"
+0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,"{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by a methyl and a 1-chloro-1,2-dihydroprop-1-en-1-yl group at positions 1 and 2 respectively. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a cycloalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3089,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,{'generated_text': 'The molecule is a quaternary ammonium ion obtained by tert-butylation of the tertiary amino group of a quaternary ammonium ion. It is a quaternary ammonium ion and a tertiary alcohol.'}
+,,,,,,,0.0,,0.0,,,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1,{'generated_text': 'The molecule is a beta-amino acid that is acetic acid in which one of the methyl hydrogens is replaced by a (R)-methyl group. It has a role as a plant metabolite and a human metabolite. It is a beta-amino acid and a methyl ketone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21299,CCCCCCC1(C)CCC(=O)O1,"{'generated_text': 'The molecule is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.'}"
+0.0,,1.0,,,0.0,,,,,1.0,1.0,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,"{'generated_text': 'The molecule is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a hydroxy group. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes.'}"
+,,,,,,,0.0,,0.0,,,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,"{'generated_text': 'The molecule is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-amino-3-methylphenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-amino-3-methylphenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2906,CC(C)(CO)[C@@H](O)C(=O)NCCCO,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21,{'generated_text': 'The molecule is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It derives from a tryptamine.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO,{'generated_text': 'The molecule is a carbamate ester that is the 1-N-(butan-2-yl) derivative of pyrrolidine. It has a role as a metabolite. It is a member of pyrrolidines and a carbamate ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7343,CC(C)(C)c1ccc(C=O)cc1,{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It is a cyclohexenone and an enone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3508,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,"{'generated_text': 'The molecule is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1-methylpyrrolidin-1-yl)methyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine and an aliphatic nitrile.'}"
+1.0,1.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3502,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,"{'generated_text': 'The molecule is an acetate ester, a steroid ester, a 20-oxo steroid, an oxaspiro compound, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24469,NCCOS(=O)(=O)O,{'generated_text': 'The molecule is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).'}
+0.0,0.0,0.0,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,TOX13445,CN(C)CCCNCCCN,"{'generated_text': 'The molecule is a tertiary amino compound that is ethane-1,2-diamine in which the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite. It is a tertiary amino compound and a member of ethanolamines. It is a conjugate base of a N,N-dimethylethanamine(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,1.0,,1.0,TOX26225,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,"{'generated_text': 'The molecule is a 1,1-dihydroxypropane-1,3-diol that is hexane-1,3-diol in which the hydrogens at positions 2 and 5 have been replaced by chlorines. A synthetic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a 1,1-dihydroxypropane-1,3-diol, a trichlorobenzene and an olefinic compound.'}"
+0.0,0.0,,,1.0,0.0,0.0,,1.0,,1.0,0.0,TOX26220,CC(NNC(=O)c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a fatty amide obtained by formal condensation of the carboxy group of N-cyclohexyl-L-alanine with the amino group of 2-amino-1-methylpyrrolidin-3-amine. It is a fatty amide, a member of pyrrolidines and a secondary carboxamide. It derives from a N-cyclohexyl-L-alanine and a cyclohexylamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4051,CC(C)OP(C)(=O)OC(C)C,{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of phosphoric acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for control of sprouting in stored potatoes. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester and a phosphonic ester.'}
+0.0,,0.0,0.0,0.0,0.0,,,0.0,,,,TOX5328,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,{'generated_text': 'The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin.'}
+,,,,,,,,,0.0,,,TOX31508,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 4 and by a (2-methoxy-4-oxopyridin-1(2H)-yl)ethyl group at position 5. It is an aromatic ether, a member of pyrazolidines, a monomethoxybenzene and a methyl ester.'}"
+0.0,0.0,1.0,0.0,,0.0,,0.0,0.0,0.0,1.0,,TOX28883,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,"{'generated_text': 'The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyrrolidine nitrogen of (2R)-N-(2,2-dimethylpropyl)piperidin-4-amine with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, a member of piperidines, an aromatic ether and a tertiary amino compound.'}"
+,,,,,,,,,0.0,,,TOX31640,CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 1-(2-methylpropyl)phenyl group at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a monocarboxylic acid amide and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28771,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,"{'generated_text': 'The molecule is an organofluorine compound, an organofluorine compound, a primary alcohol, a secondary amino compound, a tertiary carboxamide, a member of pyrroles and a thiol. It has a role as an anticoronaviral agent and an antiviral drug.'}"
+,,,,,,,1.0,,,,,TOX2866,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,"{'generated_text': 'The molecule is a cyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclic diterpenoid, an acetate ester, an enol, an enone and a tetrahydrofuran.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26699,CC(C)NCC(O)c1ccccc1Cl,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by a 4-chlorophenyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of ethanolamines, a member of monochlorobenzenes and a secondary amino compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26697,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,"{'generated_text': 'The molecule is a beta-diketone obtained by formal oxidation of the 2 and 4 tertiary amino groups of (S)-nefopam. It is a beta-diketone, a monocarboxylic acid, a cyclic ketone, an enone, an organic heterotricyclic compound, a member of oxolanes and an aromatic ketone. It derives from a (S)-nefopam.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20342,CCC1COC(=O)O1,{'generated_text': 'The molecule is a butan-4-olide that is gamma-butyrolactone substituted by an ethyl group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.'}
+0.0,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX20699,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester that is the methyl ester of cyclohex-2-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by hydroxy, p-chlorophenyl, and methyl groups, respectively. It is a cyclohexenecarboxylate ester, an organochlorine compound and a tertiary alcohol.'}"
+,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX28962,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,"{'generated_text': 'The molecule is the (pharmacologically active) (S)-(+)-enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX24994,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 1-oxocyclopenta-1,3-diene-1-carboxylic acid substituted by a methyl group at position 3 and a propyl group at position 5. It has a role as a plant metabolite. It is a cyclic ketone, a member of cyclopentanones and an oxo monocarboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7361,CC(C)(CO)COC(=O)C(C)(C)CO,{'generated_text': 'The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of 2-hydroxypropanoic acid with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It derives from a 2-hydroxypropanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27952,CC(=O)C=CC1=C(C)CCCC1(C)C,{'generated_text': 'The molecule is a methyl ketone that is 2-methyl-1-naphthalene carrying a methyl substituent at position 4. It has a role as a metabolite. It is a member of naphthalenes and a methyl ketone.'}
+0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX25828,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a tert-butyl group at position 3 and a hydroxy group at position 5. It is a member of oxazolidines and a tert-butyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4553,NC(=O)N=NC(N)=O,{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a nitro group. It has a role as a mutagen and an alkylating agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.'}
+1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,TOX4554,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,"{'generated_text': 'The molecule is a pyridinium ion that is N-methylpyridinium having a hydroxy substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7092,CCOC(=O)CC(C)=O,{'generated_text': 'The molecule is the fatty acid ethyl ester of 3-oxohexanoic acid. It has a role as a metabolite. It derives from a 3-oxohexanoic acid.'}
+0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,TOX2527,CCCOC(=O)c1ccc(O)cc1,{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol.'}
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2528,CCOC(=O)c1ccc(O)cc1,{'generated_text': 'The molecule is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an ethyl ester and a member of furans. It derives from a clofibric acid.'}
+0.0,,0.0,0.0,0.0,,,,0.0,,0.0,1.0,TOX25318,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the alpha-hydroxy group of xanthene-1,3-diol with the carboxy group of trans-caffeic acid. It is a bridged compound, a cyclic acetal, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-caffeic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4038,OCC(Cl)CCl,{'generated_text': 'The molecule is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.'}
+,,,,,,,0.0,,0.0,,,TOX31567,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a cyclic ketone, an ether, an organic heterobicyclic compound and a hydroxy monocarboxylic acid.'}"
+0.0,0.0,,1.0,,0.0,1.0,,0.0,0.0,1.0,,TOX20757,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,"{'generated_text': 'The molecule is a member of the class of thiazolidines that is 4,5,6,7-tetrahydrothiazolidine which is substituted at positions 2 and 3 by methyl and cyclohexyl groups, respectively. It has a role as an anticonvulsant, an anxiolytic drug, an antidepressant, a sedative, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant, a sedative, a GABAA receptor agonist and a sedative.'}"
+0.0,0.0,1.0,,1.0,0.0,1.0,,1.0,0.0,0.0,0.0,TOX20751,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,"{'generated_text': 'The molecule is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.'}"
+1.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21809,O=S(=O)(O)NC1CCCCC1,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of the sulfonamide is substituted with a 1-phenylcyclohexyl group. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a sulfonamide, a member of cyclohexanols and a sulfonamide antibiotic.'}"
+0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX4701,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,"{'generated_text': 'The molecule is a phosphate monoester that is 1,2-dimethyl phosphate in which the hydrogen of the hydroxy group is replaced by a 3,5-dimethyl-2-(propan-2-yl)phenyl group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a protective agent, an apoptosis inducer, a prodrug and an antineoplastic agent. It is a phosphate monoester and a member of cyclopropanes.'}"
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4702,CC(C)(C)c1ccc(OCC2CO2)cc1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a tert-butyl group at position 2 and a hydroxy group at position 5. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.'}
+0.0,0.0,,,0.0,0.0,,0.0,,1.0,,,TOX28579,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX18725,CCCCCCCCCCCCCCBr,{'generated_text': 'The molecule is a bromo fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 1. It has a role as a metabolite. It derives from a heptadecanoic acid.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28758,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,"{'generated_text': 'The molecule is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a cyclohexyl group, respectively. It has a role as a plant metabolite. It is a member of tetralins, a tertiary amino compound and a primary amino compound. It derives from a hydride of a tetralin.'}"
+0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione substituted by a 1-acetyl-1,4,5,6-tetrahydropyrrolidin-3-yl group at position 3. It has a role as a metabolite. It is a member of acetamides, a pyrrolidinone and a methyl ketone.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterobicyclic compound and an oxacycle.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29006,CNC(=N)NC(=O)Nc1c(C)cccc1C,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.'}
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,TOX29003,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,{'generated_text': 'The molecule is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a methyl group at position 2 and a 1-phenylcyclohex-1-en-1-yl group at position 4 respectively. It has a role as a metabolite. It is a monocarboxylic acid and a cyclohexanecarboxylic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27525,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27363,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-[4-(2-methoxyethyl)piperidin-1-yl]ethyl group. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a tertiary amino compound and an organofluorine compound. It is a conjugate base of a member of tetralin(1+).'}"
+0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,TOX27364,O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,"{'generated_text': 'The molecule is a tertiary amino compound that is (1R,2R)-N-(2,6-dichlorobenzyl)-2-(2,6-difluorophenyl)-1-(1,2,4-triazol-1-yl)ethanamine in which the nitrogen of the 2-acyl group is substituted by a trifluoromethyl group and the hydrogen attached to the nitrogen is substituted by a cyclohexyl group. It is a member of cyclohexanols, a tertiary amino compound, a dichlorobenzene and an organofluorine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26419,CCC(=O)Nc1ccc(O)cc1,{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid.'}
+0.0,1.0,0.0,0.0,,,,0.0,1.0,0.0,,,TOX25807,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,{'generated_text': 'The molecule is a sulfonamide containing a methyl substituent on the sulfonamide nitrogen. It is a sulfonamide and a nitroso compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12535,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX26770,CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is pyrimidin-2-one in which the hydrogen attached to the nitrogen at position 1 is replaced by a methyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a p-chlorophenyl group. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a member of pyrimidones, a member of monochlorobenzenes and a member of methylpyrimidines.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26779,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1,"{'generated_text': 'The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an olefinic compound, a lactam, a member of phenanthridines, a secondary alcohol and a sulfonamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4012,Brc1ccc(Br)cc1,"{'generated_text': 'The molecule is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27138,CC(C)(C)c1ccccc1,{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexanol carrying two methyl substituents at positions 1 and 2 respectively. It is a cyclohexanol and a tertiary alcohol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX27428,CCOC(=O)COc1ccc(C)cc1,{'generated_text': 'The molecule is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an ethyl ester and a member of monochlorobenzenes. It derives from a clofibric acid.'}
+,,,,,,,,,0.0,,,TOX31604,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,"{'generated_text': 'The molecule is a methyl ester, an organic heteropentacyclic compound and an indole alkaloid. It has a role as an antihypertensive agent. It derives from a hydride of a yohimban.'}"
+,,,,,,,,,0.0,,,TOX31609,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,{'generated_text': 'The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24433,O=C1CCCC(=O)C1,{'generated_text': 'The molecule is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX28512,C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,"{'generated_text': 'The molecule is an organic sulfide that is the methyl ester of N-[(1Z)-piperidin-2-yl]-L-alanine. It is an organic sulfide, a member of piperidines, a methyl ester, a primary amino compound and a secondary carboxamide. It derives from a N-[(1Z)-piperidin-2-yl]-L-alanine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25147,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,{'generated_text': 'The molecule is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiocyclam. It is a conjugate base of a thiocyclam.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4449,C=CCNC(N)=S,{'generated_text': 'The molecule is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1842,ON=C1CCCCC1,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a cyclopentyl group at position 2. It has a role as a metabolite.'}
+0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX23938,O=C(O)c1ccccc1C(=O)OCc1ccccc1,{'generated_text': 'The molecule is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of methanol. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a methanol.'}
+0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX29061,CCC1(c2cnc[nH]2)Cc2ccccc2C1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-ethylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a tertiary amine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29063,CCCn1cc[n+](C)c1,"{'generated_text': 'The molecule is a quaternary ammonium ion that is ethylamine substituted by a 1-methylpyrrolidin-2-yl group at position 1. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a quaternary ammonium ion and a pyrrolidine alkaloid.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22574,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,"{'generated_text': 'The molecule is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.'}"
+0.0,0.0,,,0.0,0.0,,0.0,0.0,1.0,,,TOX11089,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,"{'generated_text': 'The molecule is a member of the class of xanthenes that is 3-bromo-1H-xanthene-2,9-dione which is substituted by a cyclopropyl(hydroxy)methylidene group at position 5, a bromo group at position 6, and two chlorine atoms at position 8. A fungicide used for the control of powdery mildew, scab and other fungal pathogens. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an organochlorine compound, an organobromine compound, a member of phenols, a cyclic ketone, a bridged compound and a xanthene dye.'}"
+0.0,0.0,,,1.0,0.0,,1.0,0.0,0.0,0.0,0.0,TOX27303,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1,"{'generated_text': 'The molecule is a pyridine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of the amino group of (S)-[(2R,3S)-3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-oxazole-4-carboxamide with the carboxy group of (2S,3S)-1-hydroxy-5-(trifluoromethyl)pyridin-2-amine. Isolated from the Indian medicinal plant Alangium lamarckii, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of isoxazoles, a N-acylpyridine, an organofluorine compound, an oxazoline and a secondary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26434,O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,"{'generated_text': 'The molecule is a sulfoxide that is sulfoxide in which one of the hydrogens attached to the nitrogen is replaced by a 1-[(1Z)-prop-1-en-1-yl]-1H-indol-3-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a sulfoxide, a member of indoles, a  primary amino compound and a thioester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27424,O=C1CCCCC1C1CCCCC1,"{'generated_text': 'The molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.'}"
+0.0,,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX1214,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterobicyclic compound and an oxacycle.'}"
+,,,,,,,0.0,,0.0,,,TOX26505,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,"{'generated_text': 'The molecule is a tertiary amino compound that is (1-cyclohexyl-3-hydroxypropyl)amine in which one of the hydrogens at the beta position has been replaced by a piperidin-1-yl group. A beta-adrenergic antagonist, it is used as its hydrochloride salt to treat high blood pressure. It has a role as a beta-adrenergic antagonist, a sympathomimetic agent and an antiglaucoma drug. It is a member of piperidines, a tertiary amino compound and a monocarboxylic acid amide.'}"
+,,,,,,,0.0,,0.0,,,TOX31545,CC(C)CCCC(C)NCCC(C)C,{'generated_text': 'The molecule is a secondary aliphatic amine that is nonane substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a nonane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21529,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by an acetyl group, while a hydrogen attached to the other nitrogen is replaced by a methyl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX4599,c1ccc(CSCc2ccccc2)cc1,{'generated_text': 'The molecule is an organic disulfide where the alkyl groups specified are methyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28651,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of 1-(hydroxymethyl)pyrrolidine-5-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a carbamate ester, a diol and an ethyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24484,CC(C)CCCCCCN,{'generated_text': 'The molecule is a primary aliphatic amine that is octylamine in which a hydrogen attached to one of the methyl groups has been replaced by a methyl group. It has a role as a plant metabolite. It is a primary aliphatic amine and a branched-chain amino acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2565,C=CCN1C(=O)C(CC(C)C)NC1=S,"{'generated_text': 'The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a methyl group at position 1 and a thioxo group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX648,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which one of the nitrogens is substituted by a 4-chloro-2-(methylsulfonyl)benzoyl group, while the other is substituted by a pyridin-4-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control grass weeds in cereal crops. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of monochlorobenzenes, a N-alkylpyrrolidine, a member of pyridines and a monocarboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,TOX25359,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,"{'generated_text': 'The molecule is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12511,CCN1CN(CC)CN(CC)C1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is pyrazole in which a hydrogen attached to one of the nitrogens is replaced by a ethyl group, while the hydrogen attached to the other nitrogen is replaced by a diethylamino group. It is a metabolite of the drug ethionamide. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a diether. It is a conjugate base of a ethionamide(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25350,NCC1CCC(C(=O)O)CC1,{'generated_text': 'The molecule is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxymethyl group. It is a piperidinemonocarboxylic acid and a beta-amino acid.'}
+,,,,,,,0.0,,0.0,,,TOX31548,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 1,2,2-trimethylpentanoic acid with the hydroxy group of N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a 1,2,2-trimethylpentanoic acid and a N,N-dimethylethanolamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX28821,CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12,"{'generated_text': 'The molecule is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having two N-ethyl substituents. It has a role as a fluorochrome. It is a tertiary amine and a member of quinolines.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28536,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of egonol with methanol. It has a role as an insect attractant. It is a methyl ester and an aromatic ether. It derives from an egonol.'}
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25160,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is a member of pyrazoles, a primary amine and a member of glycines.'}"
+0.0,1.0,,,,1.0,1.0,1.0,,1.0,,1.0,TOX1150,CC(=O)O[Hg]c1ccccc1,{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of acetic acid with the carboxy group of acetic acid. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from an acetic acid.'}
+,,,,,,,0.0,,0.0,,,TOX23913,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],{'generated_text': 'The molecule is a pyridinium ion that is a nitrophenyl methyl ester of (1E)-4-(trimethylammonio)pyridinium-3-yl)butan-1-ol. It has a role as a xenobiotic metabolite. It is a pyridinium ion and a nitro compound.'}
+0.0,,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,,0.0,TOX365,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,"{'generated_text': 'The molecule is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-asparagine.'}"
+0.0,1.0,0.0,,0.0,0.0,1.0,1.0,1.0,,0.0,1.0,TOX368,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24811,Cc1cc(Cl)ccc1/N=C/N(C)C,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-chlorovinyl group. It has a role as a plant metabolite. It is a tertiary amino compound, an organochlorine compound and a member of pyridines. It derives from a hydride of an ammonia.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26188,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is an organic phosphonate that is the disoproxil ester of phosphonoformic acid. It is used as a phosphorylating agent in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent and an anticoronaviral agent. It is an organic phosphonate, a member of phosphonic acids and a secondary amino compound. It derives from a phosphonoformic acid.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide in which one of the hydrogens of the methyl group is substituted by a 2-(diethylamino)ethoxy group. It is a sulfonamide, a tertiary amino compound, a primary alcohol and a member of thioxanthenes.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27324,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2-hydroxyethyl, p-fluorophenyl and 3-(hydroxymethyl)-4-methoxyphenyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether and a primary alcohol.'}"
+0.0,,0.0,,,0.0,,0.0,,0.0,,1.0,TOX20678,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+1.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,0.0,,0.0,TOX26454,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced by a (4-methoxyphenyl)(methoxymethyl)amino group and a cyclopropyl group, respectively. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(24)-sterol reductase) inhibitor. It is a member of benzimidazoles, an aromatic ether, a member of cyclopropanes and a nitrile.'}"
+0.0,,0.0,,0.0,0.0,,1.0,,0.0,1.0,0.0,TOX26456,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(1S)-1-carboxyethyl]-L-valine with the hydroxy group of N-hydroxy-L-valine. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a carboxylic ester, a member of pyrrolidin-2-ones, a pyrrolidinecarboxamide and a monocarboxylic acid amide. It derives from a N-[(1S)-1-carboxyethyl]-L-valine and a N-[(1S)-1-carboxyethyl]-L-valine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27587,CC/C=C\CCCCCO,"{'generated_text': 'The molecule is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.'}"
+0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,,,0.0,TOX1233,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,"{'generated_text': 'The molecule is the conjugate base of naphthalene-1,3-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a naphthalene-1,3-dicarboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1231,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C,{'generated_text': 'The molecule is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is a conjugate base of a tetrasulfocyanine acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28495,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (pyridin-3-yl)oxy groups, respectively (the cis isomer). It is a prodrug for the corresponding spiroketal, spirotetramat-enol. It has a role as an antineoplastic agent, a prodrug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrroles, a member of pyridines, a tertiary amino compound and an aromatic ketone.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX21987,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-(2,6-dichloropyrrolidin-1-yl)-2-(trifluoromethyl)pyrrolidine in which the pyrrolidine nitrogen is replaced by a trifluoromethyl group. A fungicide used to control powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of pyrrolidines, a member of (trifluoromethyl)benzenes, a tertiary amino compound and an organofluorine compound.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24355,c1ccc(CNCc2ccccc2)cc1,{'generated_text': 'The molecule is a secondary amino compound that is propan-1-amine which carries a methyl group at position 3. It is a secondary amino compound and an aminoalkylamine. It derives from a hydride of a propan-1-amine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28677,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-amine which is substituted at position 2 by a 1-methoxypropan-2-yl group and at position 4 by a 3-(morpholin-4-yl)propyl group. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an antifungal agrochemical. It is a pyrazoloquinoline, a member of morpholines, a tertiary amino compound and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,1.0,TOX28672,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a sulfonamide and a dichlorobenzene.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,TOX27910,CCCCCC[n+]1ccccc1,"{'generated_text': 'The molecule is a pyridinium ion that is N-methylpyridinium having a hydroxy substituent at the 1-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+0.0,0.0,,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX27915,CCCC[N+]1(C)CCCC1.N#CN=C=[N-],{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27918,CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monosodium salt of 1,1-dimethylpiperidinium. It is a quaternary ammonium salt and a piperidinium salt. It contains a 1,1-dimethylpiperidinium.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2762,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,{'generated_text': 'The molecule is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3495,C[n+]1ccccc1/C=N/O,{'generated_text': 'The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3054,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,"{'generated_text': 'The molecule is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX6512,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,{'generated_text': 'The molecule is a tetradecanoate ester in which the esterifying groups are tetradecanoyl and decanoyl respectively. It is a tetradecanoate ester and a decanoate ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6513,O=C1NC(=O)C2CC=CCC12,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a vinyl substituent at position 2. It has a role as a metabolite. It is a member of cyclopropanes, a cyclic ketone and an enol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6516,O=C1OC(=O)C2CC=CCC12,{'generated_text': 'The molecule is a cyclic ketone that is 3H-cyclopenta[b]pyran substituted by an oxo group at position 1. It has a role as a fungal xenobiotic metabolite. It is a cyclic ketone and an oxabicycloalkane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6515,O=C1OC(=O)C2CCCCC12,{'generated_text': 'The molecule is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14930,CCOP(=O)(SC(C)CC)N1CCSC1=O,"{'generated_text': 'The molecule is a organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5726,Nc1ccccc1[N+](=O)[O-],{'generated_text': 'The molecule is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.'}
+,,,,,,,1.0,,0.0,,,TOX1397,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,"{'generated_text': 'The molecule is a quinone whose structure comprises a tetrahydroquinone ring system ortho-fused to a dihydroquinone moiety. It has a role as a water-soluble vitamin, a vitamin, a plant metabolite and a human metabolite. It is a quinone and a diol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14490,N#CN,"{'generated_text': 'The molecule is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,,TOX28580,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxycarbonyl group at position 4 and a [(2R)-3-(4-nitrophenyl)prop-2-enoyl]oxy group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of bipyridines, a pyridine alkaloid, a monocarboxylic acid and a methyl ester. It derives from a hydride of a 2,2'-bipyridine.""}"
+,,,,,,,0.0,,0.0,,,TOX28581,C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,"{'generated_text': 'The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1S,2R,5S)-N-methylcanadine. It is a quaternary ammonium ion and a carboxylic ester. It is an enantiomer of a (1R,2S,5R)-N-methylcanadine(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28582,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C,"{'generated_text': 'The molecule is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional methyl, 2,4-difluorophenyl and 1-methoxycyclohexyl substituents at positions 1, 4 and 8 respectively. It has a role as an anxiolytic drug, an EC 3.4.* (hydrolases acting on peptide bond) inhibitor and an antineoplastic agent. It is an azaspiro compound, a member of cyclohexanones, a member of piperidines, a tertiary amino compound and an ether.'}"
+1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX384,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+0.0,0.0,0.0,1.0,,,0.0,0.0,0.0,,1.0,0.0,TOX28583,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.'}"
+0.0,0.0,0.0,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,TOX380,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,"{'generated_text': 'The molecule is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and an acetate ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12878,CC(O)CC(C)O,{'generated_text': 'The molecule is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26614,FCOC(C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26613,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,{'generated_text': 'The molecule is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26610,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,{'generated_text': 'The molecule is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4254,c1ccc2c(c1)ccc1ccccc12,"{'generated_text': 'The molecule is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.'}"
+1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,0.0,,0.0,TOX26478,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.'}"
+0.0,0.0,0.0,,0.0,0.0,,,1.0,,0.0,0.0,TOX26479,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O,"{'generated_text': 'The molecule is a thiosulfuric acid that is 2-oxosulfuric acid in which the hydrogen attached to the sulfur is replaced by a 1,2-dimethylhydrazinyl group. It is a thiosulfuric acid and a tertiary amino compound.'}"
+,,,,,,,0.0,,0.0,,,TOX31447,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a hydroxy group, positions  2, 3, and 4 by methyl groups and at position 6 by a tert-butyl group. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic ketone and an enol.'}"
+,,,,,,,,,0.0,,,TOX31445,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,"{'generated_text': 'The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by a 4-chlorophenyl group at position 1 and a 1H-pyrazol-3-yl group at position 4. It is a benzoylpyrazole, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and an organobromine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28477,CC[N+]1(C)CCCC1.F[B-](F)(F)F,{'generated_text': 'The molecule is a quaternary ammonium cation having 2-methylpropyl as the nitrogen atom. It is a quaternary ammonium ion and a member of methylprops.'}
+0.0,0.0,1.0,1.0,,1.0,,1.0,1.0,,,1.0,TOX28479,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,"{'generated_text': 'The molecule is a benzotriazine that is N-(2-nitrophenyl)-N-(2-nitrophenyl)-N-methyl-1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine which is substituted at position 3 by a (5-chloropyridin-2-yl)methyl group and at position 7 by a methyl group. A peripheral vasodilator, it increases the concentration of glucose in the blood and decreases the amount of glucose in the blood flow reduced. It is used particularly in the treatment of hypotensive states. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzotriazine, a C-nitro compound and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27709,CC1CCC(=O)C1=O,"{'generated_text': 'The molecule is a p-menthane monoterpenoid that consists of cyclohexane having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28619,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,"{'generated_text': 'The molecule is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6499,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,"{'generated_text': 'The molecule is a sulfonamide consisting of 5-ethyl-7-(methylsulfonyl)naphthalene-1,3-disulfonamide having a 4,6-dimethyl-1,3-oxazol-2-yl group attached to the sulfur. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a sulfonamide, a member of 1,3-oxazoles and a sulfonamide antibiotic.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6496,CC(=O)OC(C)(C)C1CC=C(C)CC1,"{'generated_text': 'The molecule is a p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid, an acetate ester, an alicyclic compound and an olefinic compound.'}"
+0.0,,0.0,,0.0,,,1.0,0.0,0.0,,,TOX12558,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-(2,3-dimethylphenyl)-3-methoxypropanoic acid with methanol. It is a methyl ester and a monomethoxybenzene. It derives from a 2,3-dimethylphenylpropanoic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25465,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O,"{'generated_text': 'The molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX25467,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,"{'generated_text': 'The molecule is a dihydrofuranol that is (R)-neopine substituted by a hydroxy group at position 15 and a 2,2-dimethylhydrazinyl group at position 2. It has a role as a plant metabolite. It is a dihydrofuranol, a member of ethanolamines, a secondary alcohol and a hydrocarbon. It derives from a (R)-neopine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25462,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,"{'generated_text': 'The molecule is a member of the class of pyrroloquinolines that is 1,2,3-tripyrrolo[3,4-b]quinolin-4-one carrying additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 8 respectively. It is a pyrroloquinoline, a sulfonamide, a member of oxolanes and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25469,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,{'generated_text': 'The molecule is a thiophene substituted at C-2 by a 4-carboxybutanoyl group. It has a role as an epitope. It is a member of thiophenes and a monocarboxylic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3618,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-diphenylpyrrolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26281,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,"{'generated_text': 'The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and a member of octahydronaphthalenes. It derives from a propionic acid.'}"
+,,,,,,,,,0.0,,,TOX26283,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a 3-(difluoromethyl)propyl group at position 4 and a methyl group at position 2. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines, a tertiary amino compound and an aromatic ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26861,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,"{'generated_text': 'The molecule is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a 5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-ylmethyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28865,Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1,"{'generated_text': 'The molecule is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary amino compound and a sesquiterpene.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,TOX28863,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,"{'generated_text': 'The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2130,O=Cc1ccc(Cl)cc1Cl,{'generated_text': 'The molecule is a cyclopropenecarboxylate ester resulting from the formal condensation of the carboxy group of cyclopropenecarboxylic acid with the hydroxy group of p-chlorophenol. It has a role as a pheromone and a plant metabolite. It is a cyclopropenecarboxylate ester and an organochlorine compound. It derives from a cyclopropenecarboxylic acid.'}
+0.0,0.0,,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24704,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,{'generated_text': 'The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of haloxyfenamic acid. It is a conjugate base of a haloxyfenamic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,"{'generated_text': 'The molecule is a member of the class of pyrimidotriazines that is 1,2,4-triazine-1,4-diamine substituted by a hydroxymethyl group at position 4 and a 3-hydroxypropyl group at position 5. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrimidotriazines, a N-hydroxy compound, a primary alcohol and a diol.'}"
+,,,,,,,0.0,,0.0,,,TOX31559,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the amide obtained by formal condensation of the carboxy group of 2-(2-isopropylpiperazin-1-yl)propanoic acid with the amino group of 2-amino-1,3-thieno[2,3-d][1,4]diazepin-6-one. It has a role as a sedative, an antiemetic, a histamine antagonist, a sedative, a H1-receptor antagonist and a second generation antipsychotic. It is a thienotriazolodiazepine and a N-acylpiperazine.'}"
+1.0,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX29323,CC[n+]1ccccc1,{'generated_text': 'The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.'}
+,,,,,,,0.0,,0.0,,,TOX31466,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the hydroxy group of 17beta-estradiol. It has a role as a prodrug, an anti-inflammatory agent, an antineoplastic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a steroid ester, a 17beta-hydroxy steroid, an androstanoid and a steroid ester. It derives from a propionic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21613,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a 2-chloro-1,3-oxazol-4-yl group at position 2 and a methyl group at position 5. It is a member of oxolanes, an organochlorine compound, an aromatic ether and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24132,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,"{'generated_text': 'The molecule is a member of the class of quinolines that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX959,Cc1ccc([N+](=O)[O-])cc1N,"{'generated_text': 'The molecule is a primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine.'}"
+1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,,0.0,TOX28638,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the carboxy group of androst-4-en-3-one with the hydroxy group of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25443,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,"{'generated_text': 'The molecule is a steroid ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a steroid ester, a 20-oxo steroid and a hemisuccinate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25440,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2,4-dihydro-1-benzothiophene-7-sulfonic acid substituted by tert-butyl groups at positions 2 and 6, a hydroxy group at position 3, a methyl group at position 4 and a prenyl group at position 5. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is an organosulfur heterocyclic compound, a tertiary alcohol, a cyclic ketone and a bridged compound.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3986,[C-]#N.[Cu+],"{'generated_text': 'The molecule is a cyanide salt containing equal numbers of copper(II) cations and cyanide anions. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor, an EC 1.15.1.1 (superoxide dismutase) inhibitor and a neurotoxin. It is a cyanide salt, a one-carbon compound and a copper molecular entity.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7749,CC(C)(C)C(=O)CCl,{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and an organochlorine compound. It derives from an acetamide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3183,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,"{'generated_text': 'The molecule is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3672,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3674,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,"{'generated_text': 'The molecule is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,1.0,,0.0,0.0,0.0,TOX29143,Clc1cc(Cl)nc(Cl)n1,"{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and methyl groups, respectively. It is a member of trichlorophenols and a dichlorobenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX29147,CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic molecular entity and a quaternary ammonium salt.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,1.0,0.0,TOX5307,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,"{'generated_text': 'The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (9E,13E,15E)-octadeca-9,13,15-trienoic acid with the hydroxy group of ethanol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6913,CCCCCCCCCCCC,{'generated_text': 'The molecule is a straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has a role as a plant metabolite.'}
+0.0,0.0,1.0,1.0,,0.0,,1.0,0.0,0.0,1.0,0.0,TOX22137,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxoprop-1-en-1-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9299,CCCCCCCCCCCCCCCCCCOCCO,"{'generated_text': 'The molecule is a long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has a role as a plant metabolite. It derives from a hydride of a henicosane.'}"
+0.0,,1.0,,1.0,,,,,,,,TOX3868,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1,"{'generated_text': 'The molecule is a tertiary amino compound that is a stilbene derivative having two N-methyl substituents, a trifluoromethyl substituent at the 4-position and a 3-(trifluoromethyl)-N-methylprop-1-en-1-yl group at the 5-position. It has a role as an epitope. It is a tertiary amino compound and an organofluorine compound. It derives from a hydride of a trans-stilbene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3864,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,"{'generated_text': 'The molecule is a benzoate ester that is the methyl ester of N-(methanesulfonyl)benzoic acid. A prodrug for methylsulfonamide, it is used for the treatment of pulmonary arterial hypertension and edema. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzoate ester, a sulfonamide and a methyl ester. It derives from a N-(methanesulfonyl)benzoic acid and a methyl sulfonamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28154,CCCc1ccc(N)cc1,{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the only substituent is a 1-methylbutyl group at position 5. It is a member of pyrrolidines and a primary amino compound.'}
+0.0,,,,0.0,,,,,,1.0,1.0,TOX17186,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-methoxy-1-methyl-2-oxo-1,2-dihydroindole with the nitrogen of 2-(aminomethyl)-1,3-thiazole. It is a sulfonamide, an aromatic amide, a member of indoles and a sulfonamide antibiotic.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2111,CCC(=O)Nc1ccc(Cl)c(Cl)c1,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a metabolite of the drug clofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid amide, a dichlorobenzene and a member of chlorobenzenes. It derives from a propionic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28520,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-thiomorpholin-4-yl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX14723,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,"{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of cyclopropane sulfone. It is a sulfone, an aromatic ketone and a member of cyclopropanes. It derives from a cyclopropane sulfone.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24808,CC(C)(C)c1ccc(CCC=O)cc1,{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a hydroxy group at position 1. It has a role as a metabolite.'}
+0.0,0.0,,,,0.0,0.0,1.0,0.0,1.0,,0.0,TOX26651,COc1ccc(-c2cc(=S)ss2)cc1,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is 1,3-dithiane substituted at positions 2 and 4 by thiocarbamic and methoxy groups respectively. It is a member of dithiocarbamic acids and a thiocarbamic ester. It derives from a hydride of a 1,3-dithiane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21580,N#CCNCC#N,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a pentane-1,2-diyl group. It is a nitrile and a one-carbon compound. It derives from a cyanamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27296,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,"{'generated_text': 'The molecule is a nitroso compound that is the nitroso derivative of 4-(1,1,3-trifluoroethyl)piperidine. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of piperidines, a nitroso compound, an organochlorine compound, an organofluorine compound and a tertiary carboxamide.'}"
+,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27930,CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monosodium salt of ethyl 4-(trifluoromethyl)pyridinium. It is a quaternary ammonium salt, an organofluorine compound and a sulfonamide. It contains an ethyl 4-(trifluoromethyl)pyridinium.'}"
+,,,,,,,,,0.0,,,TOX31409,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1,"{'generated_text': 'The molecule is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2S)-2-(diethylamino)propoxy group at position 4, a hydroxy group at position 8, a methoxy group at position 6 and a (2S)-2-(acetylamino)propoxy group at position 3. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of acetamides, a methyl ester, an enol ether, a member of phenols and a primary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25603,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,"{'generated_text': 'The molecule is a third-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25937,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of clopidogrel, obtained by deprotonation of the carboxy group. It is a conjugate base of a clopidogrel.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3476,CC(C)NCC(O)COc1cccc2[nH]ccc12,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-hydroxypropan-2-yl group at the nitrogen atom. It is a member of morpholines and a secondary alcohol. It derives from a morpholine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX3471,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterobicyclic compound, a lactam and a bridged compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24320,CCNCC,"{'generated_text': 'The molecule is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,TOX7768,C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2],{'generated_text': 'The molecule is a dicarboxylic acid anion resuting from the deprotonation of both carboxy groups of 4-nitro-6-oxoheptanoic acid. It is a conjugate base of a 4-nitro-6-oxoheptanoic acid.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24513,CC(CCO)CCCC(C)(C)O,{'generated_text': 'The molecule is a primary alcohol that is hexan-1-ol which is substituted by methyl groups at positions 2 and 5. It derives from a hexan-1-ol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX206,CCCCCl,"{'generated_text': 'The molecule is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12°C), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has a role as a local anaesthetic, an antipruritic drug and an inhalation anaesthetic.'}"
+0.0,,,,0.0,0.0,,,1.0,,,1.0,TOX1285,O=[N+]([O-])/C=C/c1ccccc1,{'generated_text': 'The molecule is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of cyclohexene. It is an aci-nitro compound and a member of cyclohexenes.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12488,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,"{'generated_text': 'The molecule is a thiocarboxylic acid that is thiocarboxylic acid which is substituted at position 2 by a 1,3-thiazol-2-yl group and at position 5 by a 3-(isopropyloxy)-4-(trifluoromethyl)butyl group. It is a thiocarboxylic acid, a member of 1,3-thiazoles, a member of (trifluoromethyl)benzenes and a tertiary carboxamide.'}"
+0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,1.0,0.0,TOX14085,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,"{'generated_text': 'The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by a 2-hydroxypropyl and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and a primary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX1334,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"{'generated_text': 'The molecule is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13058,Nn1cnnc1,"{'generated_text': 'The molecule is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX24215,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,{'generated_text': 'The molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24217,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,"{'generated_text': 'The molecule is a member of the class of dicarboxylic acids and O-substituted derivatives that is a metabolite of thiavalicarb. It has a role as a drug metabolite. It is a dicarboxylic acid, a member of dicarboxylic acids and O-substituted derivatives and a thiavalicarboxylic acid.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28177,CC(C)C(=O)c1ccccc1,{'generated_text': 'The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a methyl group. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3225,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,"{'generated_text': 'The molecule is a 1,3-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and a methyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,3-benzodiazepinone and an organochlorine compound.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX12675,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,"{'generated_text': 'The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26106,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,{'generated_text': 'The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.'}
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX4947,BrCC(Br)C1CCC(Br)C(Br)C1,"{'generated_text': 'The molecule is a bromoalkane that is cyclohexane carrying bromo substituents at positions 1, 2 and 4. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,TOX4940,N#CC(Br)Br,{'generated_text': 'The molecule is a bromoacetate that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by a methylamino group. It has a role as a lachrymator. It is a bromoacetate and a nitrile.'}
+0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,,0.0,TOX8022,BrCc1cccc(Oc2ccccc2)c1,{'generated_text': 'The molecule is a member of the class of furans that is furan substituted by a 2-ethyl-6-methylphenyl group at position 2. It has a role as a metabolite.'}
+,,,,,,,0.0,,0.0,,,TOX31421,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,{'generated_text': 'The molecule is a gamma-lactone that is a derivative of L-serine having a gamma-lactone group in place of the 1-hydroxy group. It derives from a gamma-lactone. It is a tautomer of a 2-(acetoxymethyl)-L-serine zwitterion.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX5548,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21659,N#Cc1ccc(C(=O)O)cc1,"{'generated_text': 'The molecule is an alanine derivative that is the N-cyanomethyl derivative of alanine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a mouse metabolite. It is an alanine derivative, an aliphatic nitrile and a N-acyl-amino acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27767,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a (2-methylpiperidin-1-yl)carbonyl group at position 2 and by a methoxy group at position 5. It is a member of pyrrolidines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27761,N[C@@H]1C[C@H]1c1ccccc1,"{'generated_text': 'The molecule is an azabicycloalkane alkaloid that is the 1,2-diaza analogue of ecgonine. It is a saturated fatty acyl-L-carnitine and an azabicycloalkane. It is a conjugate base of a neopinone(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27760,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,{'generated_text': 'The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which each amino hydrogen is replaced by a methyl group. It has a role as an environmental contaminant and a xenobiotic. It is a tertiary amine and a member of naphthalenes.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20236,O=c1cc(CO)occ1O,"{'generated_text': 'The molecule is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of phenols and a tetrol.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25956,C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2],{'generated_text': 'The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cis-tetrophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a cis-tetrophorbide a. It is a conjugate acid of a cis-tetrophorbide a(2-).'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX25950,CC(C)C[C@H](CN)CC(=O)O,{'generated_text': 'The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.'}
+0.0,0.0,0.0,,,0.0,,,0.0,0.0,1.0,1.0,TOX25953,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,{'generated_text': 'The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.'}
+,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5053,CCCCC(CC)CNCC(CC)CCCC,"{'generated_text': 'The molecule is a polyazaalkane that is azacyclopentadecane in which the amino proton is replaced by a 3-(3-methylpentyl)propyl group. It has a role as a marine metabolite and an antineoplastic agent. It is a triamine, a primary amine, a secondary amine, a polyazaalkane and an azacycloalkane. It derives from a hydride of a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1028,CCN(CC)N=O,"{'generated_text': 'The molecule is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent.'}"
+0.0,,1.0,,0.0,1.0,,,0.0,1.0,1.0,1.0,TOX266,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,"{'generated_text': 'The molecule is a member of the class of quinolines that is quinoline-8-carboxylic acid carrying additional chloro and methyl substituents at positions 3 and 7 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of quinolines, an organochlorine compound, an aromatic ketone and an olefinic compound.'}"
+0.0,,,1.0,,,,1.0,,,1.0,,TOX29109,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of 1-dodecylfluoroethylamine with 1 mol eq. of hydrogen bromide. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a 1-dodecylfluoroethylammonium.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX29108,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29107,CCCn1cc[n+](C)c1.F[B-](F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of 1,1-dipropylpiperazine. It is a quaternary ammonium salt and an organobromine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29103,CCCn1cc[n+](C)c1C,{'generated_text': 'The molecule is a quaternary ammonium ion that is ethylamine substituted by two methyl groups at position 1. It is a conjugate acid of a 1-methyl-1-piperideine.'}
+0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26593,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C,"{'generated_text': 'The molecule is a carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has a role as a bacterial metabolite. It is a carotenoid, a member of benzenes and a carotenoid phi-end group.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX28992,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,"{'generated_text': 'The molecule is an N-alkylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-alkylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24947,C=CC(=O)N1CCOCC1,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 3-oxoprop-1-en-1-yl group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.'}
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX16541,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"{'generated_text': 'The molecule is a 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17. It is a 3beta-hydroxy steroid, a 20-oxo steroid and an enone. It derives from a pregnenolone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25547,CCCc1ncc(C[n+]2ccccc2C)c(N)n1,"{'generated_text': 'The molecule is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,TOX25544,C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is a derivative of phenylethanolamine having a (1S,2S)-2-cyclohexyl substituent at the 2-position and a (1R,2R)-2-hydroxy substituent at the 3-position. It is a dicarboxylic acid monoamide and a secondary alcohol. It derives from a phenylethanolamine.'}"
+0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3205,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a hydroxy group at position 4 and a methyl group at position 6 (the 4aR,6R-stereoisomer). It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX27110,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,{'generated_text': 'The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of allyl alcohol. It has a role as a metabolite. It derives from an allyl alcohol and a sorbic acid.'}
+0.0,0.0,,1.0,,1.0,0.0,,,0.0,,0.0,TOX24519,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,"{'generated_text': 'The molecule is a tetracation resulting from the deprotonation of all three carboxy groups of tetracene-1,3,5,7-tetraene-1,2,4-tetraene. It is a conjugate base of a tetracene-1,3,5,7-tetraene-1,2,4-tetraene-1,2,4-tetraene.'}"
+,,,,,,,,,0.0,,,TOX26422,N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1,{'generated_text': 'The molecule is the (3S)-trans-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX26169,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,{'generated_text': 'The molecule is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26166,N=C(N)NCC1COc2ccccc2O1,"{'generated_text': 'The molecule is a guanidine that consists of guanidine carrying a methyl substituent at position 1, a hydroxymethyl substituent at position 2 and a 2-[(5-nitro-2-furyl)methylene]aminoethyl group at position 3. It is an aralkylamino compound, a member of furans, a guanidine, a member of furans and a primary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26163,CCNC(=O)NCc1cccc(Cl)c1,{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 2-chloroethyl group. It has a role as a local anaesthetic. It is a member of acetamides and a member of monochlorobenzenes. It derives from an acetic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5567,COC(=O)c1ccccc1N,"{'generated_text': 'The molecule is a benzoate ester that is the methyl ester of L-alanine. It has a role as a metabolite. It is a benzoate ester, a L-alanine derivative and a methyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27780,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,"{'generated_text': 'The molecule is a carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a monocarboxylic acid amide, a pyrrolidinecarboxamide and a L-proline derivative.'}"
+,,,,,,,0.0,,0.0,,,TOX27788,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxypropyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound, a tertiary amino compound and a member of oxolanes. It derives from a hydride of a N,N-dimethylethanamine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,{'generated_text': 'The molecule is a member of the class of nitrosamines that is 4-(trifluoromethyl)pyridin-2-one in which the pyridin-2-yl group is substituted at position 5 by a nitroso group. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent. It is a nitrosamine and a member of pyridines.'}
+0.0,0.0,0.0,1.0,,0.0,,,0.0,,,1.0,TOX28698,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,"{'generated_text': 'The molecule is an azaheterocycle consisting of two cyclohexene rings connected by a thioether linkage. It is a C-nitro compound, an azaheterocycle and an organosulfur compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,TOX28699,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2-[(R)-3-([(2-hydroxyethoxy)carbonyl]oxymethyl)phenyl]-3-oxopropanoic acid with the hydroxy group of 3-hydroxy-8-methyloxepan-2-one. A metabolite of the drug oxepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carboxylic ester, an ether, a sulfone, a member of cyclopropanes, a ketone and a sulfone.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28692,CCCCCCCCCC(=O)N[O-],{'generated_text': 'The molecule is an organic anion resulting from the deprotonation of the hydroxy group of octylsulfamic acid. The major species at pH 7.3. It is a conjugate base of an octylsulfamic acid.'}
+0.0,,,,0.0,0.0,,,1.0,,,0.0,TOX3693,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is 2,2-dihydro-1,4-benzoquinone in which one of the hydrogens at position 5 is replaced by a methoxy group. It has a role as an antibacterial drug. It is a member of 1,4-benzoquinones, an ether and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,"{'generated_text': 'The molecule is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a sulfamoyl group, while the other is substituted by a cyclohexyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control grass weeds in cereal crops. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a sulfonamide, a member of ureas and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX21075,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,"{'generated_text': 'The molecule is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24552,CC(=O)O[AlH3](O)OC(C)=O,"{'generated_text': 'The molecule is an acetate ester that is acetic acid in which the hydroxy group has been converted to the corresponding acetate ester. It is a member of acetate esters, an organoarsonic acid and a methyl ester.'}"
+0.0,,,,,,,,0.0,0.0,,1.0,TOX21070,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,"{'generated_text': 'The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It derives from a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX25975,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.'}"
+0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,1.0,1.0,1.0,TOX243,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,"{'generated_text': 'The molecule is a member of the class of phthalimides that is phthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethylthio group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice the 1950s. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organosulfur compound and a phthalimide fungicide. It derives from a phthalimide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX244,NNC(N)=O,"{'generated_text': 'The molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.'}"
+0.0,0.0,0.0,,1.0,0.0,,,0.0,0.0,,0.0,TOX29121,O=Cc1cc(O)ccc1Br,{'generated_text': 'The molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a bromine atom. It has a role as a marine metabolite. It is an organobromine compound and an epoxide. It derives from a hydride of a styrene.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX29128,COS(=O)(=O)C(F)(F)F,{'generated_text': 'The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It is a metabolite of methanesulfonic acid.'}
+0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX25205,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,"{'generated_text': 'The molecule is a tertiary amino compound that is (1-methylpyrrolidin-2-yl)methylamine in which the chiral centre has been substituted by a [5-(trifluoromethyl)piperidin-1-yl]methyl group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidines, a member of piperidines, an organofluorine compound and a tertiary amino compound.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,0.0,0.0,TOX12832,O=C(O)C(Br)CBr,{'generated_text': 'The molecule is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7595,CCCCCCCCS(=O)(=O)[O-],{'generated_text': 'The molecule is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is heptyl. It is a conjugate base of a heptyl hydrogen sulfate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7598,CC(C)OB(OC(C)C)OC(C)C,{'generated_text': 'The molecule is a phosphate ester that is the isopropyl ester of phosphoric acid. It derives from an isopropyl 3-hydroxybutanoate.'}
+0.0,0.0,,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7841,CC(C)CCCCCOC(=O)CS,"{'generated_text': 'The molecule is a 1,2-dithiole that is 1-nonane substituted by an oxo group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1-nonane.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,1.0,,,TOX12649,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,"{'generated_text': 'The molecule is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1,"{'generated_text': 'The molecule is a secondary amino compound that is propan-1-amine which carries a hydroxy group at position 3. It is a secondary amino compound, a member of ethanolamines and a secondary alcohol. It derives from a 1-aminopropan-2-ol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27040,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2],{'generated_text': 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of tetradecanedioic acid. It is a conjugate base of a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioate(2-).'}
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25789,CNC(=O)OCC[N+](C)(C)C,"{'generated_text': 'The molecule is a quaternary ammonium ion that is the conjugate acid of N,N-bis(methylglycyl)methanamine, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a N,N-bis(methylglycyl)methanamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ol which is substituted by a 2-(diethylamino)ethyl group at position 1 and by a chlorine at position 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, an antihypertensive agent, an alpha-adrenergic agonist and an antiglaucoma drug. It is a member of beta-carbolines, an organochlorine compound, a tertiary amino compound and an aromatic amine. It is a conjugate base of a neoprofen(1+).'}"
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3590,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and fluoro groups, respectively, and in which the hydrogen attached to the nitrogen at position 4 is replaced by a 2,7-difluoro-3-oxo-4-(pyrrolidin-1-yl)butyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a member of pyrrolidin-2-ones, a monocarboxylic acid, an organofluorine compound and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21847,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28648,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,"{'generated_text': 'The molecule is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-piperidinyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,1.0,0.0,0.0,TOX4902,CN1CSC(=S)N(C)C1,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7454,CC(=O)CC(=O)N(C)C,{'generated_text': 'The molecule is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by methyl groups and at position 2 by an oxo group. It has a role as a human metabolite. It is a beta-amino acid and a methyl ketone. It derives from a valeric acid.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX26146,C[C@@H](Cc1ccccc1)N(C)C,"{'generated_text': 'The molecule is a 1-(dimethylamino)-1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27547,COC(CC(C)CCCC(C)(C)O)OC,{'generated_text': 'The molecule is a monomethoxybenzene that is the methyl ether derivative of octanoic acid. It has a role as a plant metabolite. It derives from an octanoic acid.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4431,CSC(C)(C)/C=N\O,{'generated_text': 'The molecule is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde.'}
+0.0,0.0,,0.0,,,0.0,,0.0,0.0,,0.0,TOX27846,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],{'generated_text': 'The molecule is an organic sulfate salt of tetrabutyl sulfate. It is an organic sulfate salt and an organosulfate salt. It contains a tetrabutyl sulfate.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX27847,CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic molecular entity and a quaternary ammonium salt.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27848,C[n+]1ccn(CCO)c1,"{'generated_text': 'The molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25195,CCCN(CCC)CCc1cccc2c1CC(=O)N2,"{'generated_text': 'The molecule is an azaspiro compound that is 1-azaspiro[4.5]decane-7,9-dione substituted by a heptyl group at position 3. It has a role as a metabolite. It is an azaspiro compound, a member of pyrrolidines, a tertiary amino compound and an oxaspiro compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propionyl group at position 5. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of benzimidazoles, a carbamate ester and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3011,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,"{'generated_text': 'The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a 2-ethyl-1-(diethylamino)ethyl group. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfamic acid, a tertiary amino compound, a sulfone and an aromatic amine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22503,CCCCOC(CC)OC(C)COC(O)CC,"{'generated_text': 'The molecule is a carboxylic ester that is the O-3-hydroxyethyl ester of (3,4-dimethylbutyric acid). It is a carboxylic ester and an ether. It derives from a 3,4-dimethylbutyric acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2927,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,"{'generated_text': ""The molecule is a purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a purine 2',3'-dideoxyribonucleoside and a member of adenosines.""}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,,0.0,TOX26553,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a p-ethynyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 17.0 +-1.9 muM). It has a role as an estrogen receptor antagonist, an antineoplastic agent, an anti-estrogen and a human metabolite. It is a 17beta-hydroxy steroid and a terminal acetylenic compound. It derives from a hydride of an estrane.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26552,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,"{'generated_text': 'The molecule is a tetrapeptide composed of L-asparagine, L-leucine, L-threonine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-threonine and a glycine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26084,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,{'generated_text': 'The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX985,O=[N+]([O-])c1cccc2cccnc12,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline in which the isoquinoline ring is substituted at the 1 position by a methyl group and at the 4 position by a cyclohexyl group. It is an anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,TOX634,O=c1[nH]cc(F)c(=O)[nH]1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocarveol, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocarveol.'}"
+,,,,,,,0.0,,0.0,,,TOX26882,CCC(C)C(N)C(=O)O,{'generated_text': 'The molecule is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX4102,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,"{'generated_text': 'The molecule is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4107,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at position 2 by a 2-(trifluoromethyl)phenyl group. It is a member of cyclohexanones, an organofluorine compound and a tertiary amino compound.'}"
+0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,,,TOX25863,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trimethylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperidine, a N-methylpiperidine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25344,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary amino compound, a secondary alcohol and a dicarboxylic acid monoamide.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX2624,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,{'generated_text': 'The molecule is a glycinamide that is a glycinamide ribonucleotide portion of the antibacterial drug alanyldiazem. It is an oligosaccharide derivative and a glycinamide ribonucleotide.'}
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,,1.0,0.0,TOX2999,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,{'generated_text': 'The molecule is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.'}
+0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,1.0,TOX1716,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"{'generated_text': 'The molecule is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31°C) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene.'}"
+0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,1.0,,TOX12344,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25506,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from the solid-fermentation culture of Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,"{'generated_text': 'The molecule is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7007,CCC(=O)OC(=O)CC,"{'generated_text': 'The molecule is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It derives from a propan-1-ol.'}"
+,,,,,,,0.0,,0.0,,,TOX4926,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,{'generated_text': 'The molecule is a sulfonamide consisting of pyridin-2-yl having a 2-aminoethyl group at the 5-position. It has a role as a hapten. It is a sulfonamide and a member of pyridines. It derives from a pyridin-2-yl.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX164,OCC(CO)(CBr)CBr,"{'generated_text': 'The molecule is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX5570,CNC(=O)c1ccccc1,{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidine in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a metabolite. It is a pyrrolidinecarboxamide and a tertiary carboxamide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6872,CCCCN=C=O,{'generated_text': 'The molecule is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX750,CC(C)CON=O,{'generated_text': 'The molecule is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol.'}
+0.0,0.0,,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX24593,c1ccc(C[n+]2cccc3ccccc32)cc1,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ecgonone methyl ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24591,CCCCN1C(=O)c2ccccc2C1=O,"{'generated_text': 'The molecule is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24599,CCCCCCCCOCCC#N,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile.'}
+0.0,0.0,1.0,,1.0,1.0,0.0,,1.0,0.0,1.0,,TOX27863,CCCCCOC(=O)c1ccc(O)cc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of ethyl hydroxy group of butan-1-ol with pentanoic acid. It has a role as a metabolite. It derives from a butan-1-ol and an ethyl hydroxy group.'}
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX3380,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 3-oxo-Delta(4) steroid, an androstanoid, a 17-oxo steroid and a 1-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6606,Cc1ccccc1NC(=N)Nc1ccccc1C,"{'generated_text': 'The molecule is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine.'}"
+,,,,,,,1.0,,0.0,,,TOX26531,OCc1ccccn1,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has a role as a plant metabolite.'}
+0.0,0.0,1.0,,1.0,,0.0,0.0,1.0,0.0,,0.0,TOX22622,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,"{'generated_text': 'The molecule is a dibenzoazepine substituted with a carbamoyl group at C-4 and a methyl group at N-1. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22190,CCCCCCCCCC[N+](C)(C)[O-],{'generated_text': 'The molecule is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(2,2-dichlorovinyl)-3-(trifluoromethyl)furan-4-ol with methanol. It is an ether, a methyl ester, a member of phenols, a diol and a tertiary alcohol. It derives from a 2-(2,2-dichlorovinyl)-3-(trifluoromethyl)furan-4-ol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX2817,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,"{'generated_text': ""The molecule is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of mycophenolic acid with the anomeric hydroxy group of 4'-demethylspheroidene. It has a role as a plant metabolite. It is a tetrahydrofurylmethyl ester, a monosaccharide derivative, a pentacyclic triterpenoid and an alpha-D-glucoside. It derives from a mycophenolic acid.""}"
+0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX2816,Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,{'generated_text': 'The molecule is an anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,,TOX2810,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,"{'generated_text': 'The molecule is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX26637,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of ophioglonin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ophioglonin.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX6049,C(=C\c1ccccc1)\c1ccccc1,"{'generated_text': 'The molecule is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5659,COC(=O)c1ccccc1O,{'generated_text': 'The molecule is a methyl ester derived from cyclohexanecarboxylic acid. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanecarboxylic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25748,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is acetamide substituted by two ethyl groups at the nitrogen atom and a 2-(diethylamino)ethyl group at the the carbon atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a pyrrolidinecarboxamide, a tertiary amino compound, an ethyl ester and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24929,CCCCCCCCCCCCSC,"{'generated_text': 'The molecule is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX24921,CCCCC(CC)COC(=O)OOC(C)(C)C,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-ethylhexanoic acid with the hydroxy group of 2-methylbutanol. It has a role as a metabolite. It derives from a 2-ethylhexanol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24925,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation of the carboxy group of cyclopropanecarboxylic acid with the hydroxy group of 1-phenylcyclopropanecarboxylic acid. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a cyclopropanecarboxylate ester and an alpha-bromoketone. It derives from a cyclopropanecarboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7397,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,"{'generated_text': ""The molecule is a 1-acyl-sn-glycero-3-phospho-1'-glycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-beta-D-glycerol(1-).""}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,0.0,TOX3556,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,"{'generated_text': 'The molecule is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX141,c1ccc2occc2c1,"{'generated_text': 'The molecule is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21521,NCCCN1CCOCC1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.'}
+0.0,0.0,0.0,1.0,,,,1.0,0.0,0.0,0.0,0.0,TOX27272,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylcyclohexane-2-thiol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of pyrroles.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3947,S=C=S,"{'generated_text': 'The molecule is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,TOX21097,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.'}"
+0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX28727,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8967,Clc1ccc(C(Cl)(Cl)Cl)cn1,"{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6. It has a role as a human xenobiotic metabolite. It is a member of trichlorophenols and a tertiary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6661,O=CC1CC=CCC1,"{'generated_text': 'The molecule is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX802,Nc1nc(N)nc(N)n1,"{'generated_text': 'The molecule is an adenine derivative that is adenine in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenine derivative, an azaalkane and a member of N-nitrosoureas.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX809,O=S(=O)([O-])CCS,{'generated_text': 'The molecule is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of ethanesulfinic acid. It is a conjugate base of an ethanesulfinic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26042,CCCCCCCCCCCCSCCOCCO,{'generated_text': 'The molecule is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1234,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).'}
+0.0,0.0,0.0,,0.0,0.0,,,0.0,0.0,1.0,,TOX21778,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"{'generated_text': ""The molecule is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It derives from a 4,4'-dichlorobenzilic acid.""}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,,TOX2833,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a tert-butyl group at the nitrogen atom. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of ethanolamines, a tertiary amino compound and a member of monochlorobenzenes.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,1.0,,TOX2837,Oc1c(I)cc(Cl)c2cccnc12,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying iodo and methyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, an organoiodine compound and a cycloalkene.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,TOX1289,C=C(Cl)CSC(=S)N(CC)CC,"{'generated_text': 'The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.'}"
+0.0,0.0,,,,,0.0,1.0,0.0,1.0,1.0,,TOX1283,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,"{'generated_text': 'The molecule is a polycyclic organochlorine compound that is a synthetic antibacterial agent used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is an organochlorine compound, a spiro compound and a member of pyrroles.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1286,c1ccc(C2CO2)cc1,{'generated_text': 'The molecule is a cyclic ether that is cyclohexane substituted by a hydroxy group at position 1 and a methyl group at position 4. It has a role as a human metabolite. It is a cyclic ether and a tetrol.'}
+0.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,,,0.0,TOX28910,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, oxo groups at positions 1 and 7 and a methoxy group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ketone, an arenecarbaldehyde and an organic heterotricyclic compound.'}"
+,,,,,,,,,0.0,,,TOX26244,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,"{'generated_text': 'The molecule is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an oxo group at position 2. It is a cyclic ketone, an enone and an organobromine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2659,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a methyl group at position 2 and a (1R,4R)-3-(tert-butylcarbamoyl)-2-methylpropyl group at position 3. It has a role as a plant metabolite and a oneirogen. It is a member of morpholines and a tertiary amino compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3283,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16105,CC(=O)OC1CCCCC1C(C)(C)C,"{'generated_text': 'The molecule is a p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid, an acetate ester, an alicyclic compound and an olefinic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26256,CC(=O)Nc1ccc(OC(C)=O)cc1,"{'generated_text': 'The molecule is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a secondary carboxamide. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+).'}"
+0.0,,0.0,1.0,,0.0,,,0.0,0.0,,0.0,TOX22019,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,"{'generated_text': 'The molecule is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted to the corresponding p-chlorophenyl ether. It is a monocarboxylic acid, a member of monochlorobenzenes and an organofluorine compound.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX27255,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1,{'generated_text': 'The molecule is an N-sulfonylcarboxamide that is ganglioside GM2 (18:0) in which the sulfonyl group has been converted to the corresponding isopropyl derivative. It has a role as a kairomone and a Daphnia pulex metabolite. It is a N-sulfonylcarboxamide and a tertiary alcohol. It derives from a ganglioside GM2 (18:0).'}
+0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,"{'generated_text': 'The molecule is a pyrrolopyridine that is 2,3-dihydropyrrolo[1,2-a]pyridine which is substituted at positions 3 and 6 by ethoxycarbonyl and hydroxy groups, respectively, and in which the hydrogen attached to the nitrogen at position 4 is replaced by a 1-ethoxycarbonyl-4-hydroxyphenyl group. It is a pyrrolopyridine and a monocarboxylic acid amide.'}"
+0.0,0.0,,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27259,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27258,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of morpholine-3-carboxylic acid and the secodary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a oneirogen. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a bridged compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24627,On1nnc2ccccc21,{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a cyclopropyl group at position 5. It has a role as a xenobiotic and an environmental contaminant. It is a member of benzotriazoles and a cyclopropylalkane. It derives from a hydride of a 1H-benzotriazole.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28703,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lysine. It is a conjugate acid of a lysinium(1+).'}
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28701,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-dimethylphenyl)-2-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 2-aminoethyl group. It is a tertiary amino compound, a member of naphthalenes and an aromatic ketone.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX27822,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,{'generated_text': 'The molecule is a ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a member of pyrrolidines and a ketone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6235,O=C(O)c1ccc2c(c1)C(=O)OC2=O,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29,C=CC#N,{'generated_text': 'The molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.'}
+0.0,,0.0,,0.0,0.0,,,0.0,0.0,1.0,0.0,TOX3368,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by a trifluoromethyl group at position 6 and a cyclohexyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organofluorine compound and a secondary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24759,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,{'generated_text': 'The molecule is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX820,Cn1cc[nH]c1=S,"{'generated_text': 'The molecule is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a methyl group. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, a PPARalpha agonist and a PPARgamma agonist. It is a member of imidazoles and a thiocarbonyl compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3071,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3078,O=C([O-])P(=O)([O-])[O-],{'generated_text': 'The molecule is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX7515,C1=CCC2CC=CC2C1,"{'generated_text': 'The molecule is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.'}"
+0.0,0.0,,,,0.0,,1.0,0.0,1.0,,0.0,TOX26069,O=C(Oc1cccc2cccnc12)c1ccccc1,{'generated_text': 'The molecule is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20295,CCCOC(=O)NCCCN(C)C,"{'generated_text': 'The molecule is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It derives from a propan-1-ol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26066,Nc1ccc(C(=O)[O-])c(O)c1,"{'generated_text': 'The molecule is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26391,CC(=O)Nc1ncc([N+](=O)[O-])s1,{'generated_text': 'The molecule is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsulfanyl groups It is a member of acetamides and an organosulfide. It derives from a paracetamol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26390,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2-dihydropyrazin-2(1H)-one substituted by a methylsulfonyl group at position 6 and a 4,5-dihydro-1H-imidazol-2-yl group at position 3. It has a role as an antiinfective agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrazines, an imidazolone and a sulfonamide.'}"
+1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2857,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,"{'generated_text': 'The molecule is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25870,CC(=O)N[C@@H](CC(C)C)C(=O)O,{'generated_text': 'The molecule is an N-acetyl-L-amino acid in which the amino acid specified is L-leucine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-amino acid and a N-acetyl-L-amino acid.'}
+,,,,,,,0.0,,0.0,,,TOX2935,NNc1nnc(NN)c2ccccc12,{'generated_text': 'The molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX24654,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 4-hydroxy-3-methylpentyl group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a nitrile.'}
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,,TOX14214,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O,"{'generated_text': 'The molecule is a hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by hydroxy groups at positions 3 and 6. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a hydroxy seco-steroid and a seco-ergostane.'}"
+0.0,,0.0,,,0.0,,,,,1.0,,TOX28939,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4690,CC(C)(C)OC=O,{'generated_text': 'The molecule is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.'}
+0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,,0.0,TOX12329,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,"{'generated_text': 'The molecule is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX105,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of (S)-demethyl-4-deoxygadusol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.'}"
+0.0,,1.0,,,0.0,,1.0,,0.0,1.0,0.0,TOX26309,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2-(4-nitrophenyl)-2-furoylpyrrole-3-carbonitrile which is substituted at position 2 by a 2-(2-methoxyethoxy)ethyl group and at position 5 by a 2-(2-oxoethoxy)ethoxy group. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7 nM) but not phosphorylated by kinase to active metabolite fuchsin. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of furans, a nitrofuran, an aromatic ether, a ketone, a pyrrolecarboxylate ester and a secondary carboxamide.'}"
+0.0,,0.0,,,,,,,1.0,,1.0,TOX12581,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.'}"
+1.0,1.0,0.0,1.0,0.0,0.0,,,0.0,0.0,,1.0,TOX14186,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,"{'generated_text': 'The molecule is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11356,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,{'generated_text': 'The molecule is an O-glycosyl-L-serine having (R)-configuration. It has a role as a human metabolite. It is an O-glycosyl-L-serine and a pyrrolidine alkaloid. It derives from a (R)-glycine.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX26239,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between N-butyl-L-carbamic acid and the primary amino group of hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from a L-carbamic acid.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7981,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at positions 3 and 5 by oxo and tert-butyl groups respectively. It has a role as a radical scavenger and an antioxidant. It is a thiadiazole and a tert-butyl ester.'}"
+,,,,,,,0.0,,0.0,,,TOX31536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by chlorine at position 2 and by a 2-oxotetrahydrofuran-3-yl group at position 5. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of 1,3-oxazoles, a gamma-lactone and an organochlorine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24868,CC(=O)Nc1ccc(C)cc1C,{'generated_text': 'The molecule is a fatty amide resulting from the formal condensation of the carboxy group of isobutyric acid with the amino group of acetamide. It is a fatty amide and a member of acetamides. It derives from an isobutyric acid.'}
+1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX28898,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,{'generated_text': 'The molecule is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).'}
+0.0,0.0,0.0,,,0.0,,,0.0,0.0,,,TOX28893,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-chlorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX1002,CN(N=O)c1ccc([N+](=O)[O-])cc1,{'generated_text': 'The molecule is a C-nitro compound that is the N-methyl derivative of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It is a C-nitro compound and a member of pyridin-2-ones.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28763,CC(COc1ccccc1)NN,{'generated_text': 'The molecule is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxy group at position 1. It is a member of benzyl alcohols and a member of phenylhydrazines.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9244,C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1,"{'generated_text': 'The molecule is a sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4157,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],"{'generated_text': 'The molecule is a nitramine that is N,N-bis(2-propylethyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary amino compound and a nitramine. It derives from a N,N-bis(2-propylethyl)nitrosamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4152,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a carboxy group at position 3a, a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It is a pyrroloquinoline, a hydroxy monocarboxylic acid and a tertiary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,1.0,0.0,TOX3892,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,"{'generated_text': 'The molecule is a meroterpenoid glycoside that is a 14-memebered macrocycle fused to a 3beta-hydroxy and an oxolane ring. Isolated from the whole plant of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a meroterpenoid glycoside, a carbobicyclic compound, a beta-D-glucoside, a monosaccharide derivative, a methyl ester and a cyclic ether.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3095,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between cyclohexanecarboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from a cyclohexanecarboxylic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24471,COC(=O)c1cccnc1,"{'generated_text': 'The molecule is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.'}"
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX9036,CCCCCCCc1ccc(O)cc1,"{'generated_text': 'The molecule is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a nonanoic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26196,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,"{'generated_text': 'The molecule is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5633,Cc1ccc(N)cc1[N+](=O)[O-],{'generated_text': 'The molecule is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2914,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,"{'generated_text': 'The molecule is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX26914,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,"{'generated_text': 'The molecule is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an oxaspiro compound and a thioester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX26917,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,"{'generated_text': 'The molecule is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24981,O=P(O)(O)Oc1ccccc1,"{'generated_text': 'The molecule is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX1793,Oc1cccc2ccccc12,{'generated_text': 'The molecule is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 4H-chromene.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2267,CNC(=O)ON=C(C)SC,"{'generated_text': ""The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.""}"
+,,,,,,,,,1.0,,,TOX25583,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by ethyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.'}"
+,,,,,,,0.0,,0.0,,,TOX25580,C[C@H](N)[C@H](O)c1cccc(O)c1,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-hydroxyethyl group (the R,R stereoisomer). It is an enantiomer of a (S,S)-pyrrolidin-2-one.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX474,O=C1CCc2ccccc2O1,{'generated_text': 'The molecule is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.'}
+0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22448,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,"{'generated_text': 'The molecule is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It derives from a propan-1-ol.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX27169,Cc1ccc(C=O)s1,{'generated_text': 'The molecule is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.'}
+,,,,,,,0.0,,0.0,,,TOX31518,O=C(CCCCl)c1ccc(F)cc1,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-chloro-3-fluorobutanoic acid with the amino group of p-chloroaniline. It is a monocarboxylic acid amide, an organofluorine compound and a member of monochlorobenzenes. It derives from a 4-chloroaniline.'}"
+0.0,0.0,0.0,,,0.0,0.0,1.0,0.0,,0.0,0.0,TOX24846,O=Cc1ccc(Cl)c([N+](=O)[O-])c1,{'generated_text': 'The molecule is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.'}
+,,,,,,,0.0,,0.0,,,TOX31635,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ketone and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,,1.0,0.0,TOX1478,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18732,CCOC(=O)CCC(=O)OCC,{'generated_text': 'The molecule is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid.'}
+,,,,,,,0.0,,0.0,,,TOX31458,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.'}
+,,,,,,,0.0,,0.0,,,TOX31459,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1-(4-chlorophenyl)pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, o-chlorobenzyl and methoxy groups, respectively. A proinsecticide (by hydrolysis of the ethyl carbonate to give the corresponding enol), it is used to control ticks in cattle. It has a role as a proinsecticide, an acaricide and an agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a member of pyrroles, a tertiary amino compound, a primary amino compound and a tertiary carboxamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX863,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"{'generated_text': 'The molecule is a tricarboxylic acid comprising (R)-trihomocitric acid having the three carboxy groups at the 1-, 2- and 3-positions. It is a conjugate acid of a (2R,3R)-trihomocitric acid anion.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3307,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.'}"
+1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3300,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin.'}"
+1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX3302,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,"{'generated_text': 'The molecule is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX310,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,{'generated_text': 'The molecule is an organosulfur compound that is diphenyl sulfate in which each of the phenyl groups is substituted at position 2 by a chlorine. It is used as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical. It is an organosulfur compound and a chlorine molecular entity. It derives from a diphenyl sulfate.'}
+0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,1.0,,TOX21248,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,"{'generated_text': 'The molecule is a member of the class of furans that is 2,5-dimethylfuran carrying additional tert-butyl and hydroxy substituents at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans and a tertiary alcohol.'}"
+0.0,,0.0,,,,,,,,,,TOX27377,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,"{'generated_text': 'The molecule is a benzylisoquinoline alkaloid that is benzylpenicillenic acid in which the phenyl group is substituted at the para- position by a (6-chloro-1,3-thiazol-2-yl)carbonyl group, while the remaining acyl group is substituted by a (1-[(3S)-piperidin-3-yl]cyclopropylcarbonyl)oxy group. It has a role as a PPARgamma agonist. It is a benzylisoquinoline alkaloid, a member of 1,3-thiazoles, an azabicycloalkane, a tertiary amino compound, a carboxylic ester, a member of monochlorobenzenes and a tertiary carboxamide.'}"
+,,,,,,,0.0,,0.0,,,TOX24107,CC(C)Cc1ccc(CC(=O)O)cc1,"{'generated_text': 'The molecule is a gamma-lactone that is oxolan-2-one substituted by a methyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a methyl ketone.'}"
+,,,,,,,0.0,,0.0,,,TOX26681,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 3-bromo-4-methoxyphenyl group at position 1 and a fluoro group at position 8. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an organobromine compound, a member of beta-carbolines, a monomethoxybenzene, a member of bromobenzenes and an aromatic ether. It derives from a harmine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,{'generated_text': 'The molecule is an N-acyl-alpha-D-glucosamine in which the acyl group is specified as tetracosanoyl. It has a role as a human metabolite. It derives from a tetracosanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX26688,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 4 and 6 are replaced by a hydroxy and 10-carboxypentyl groups respectively. It is a member of phenols, an amino acid amide, a monocarboxylic acid and a secondary alcohol.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX20684,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,"{'generated_text': 'The molecule is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin.'}"
+0.0,,0.0,1.0,1.0,1.0,,,0.0,,1.0,1.0,TOX26970,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,"{'generated_text': 'The molecule is a pyranoindolizinoquinoline having an oxo substituent at the 3-position and a hydroxy substituent at the 5-position. It has a role as an antineoplastic agent, a metabolite and an antimalarial.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX27630,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,"{'generated_text': 'The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxyethoxy)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-hydroxypropyl)amino]methylphenol by hydrolysis of the oxetane moiety to give the corresponding amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-hydroxypropyl)amino]methyl-2-methylpropane-1,4-diol. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-hydroxypropyl)amino]methyl-2-methylpropane-1,4-diol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26233,CCOC(=O)NC(O)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is a member of the class of acetamides obtained by formal condensation of the carboxy group of acetic acid with the amino group of 2-amino-2-chloro-3-methyl-1,2-oxazol-5-amine. It is a member of acetamides, an organochlorine compound, a member of 1,2-oxazoles and an organochlorine compound.'}"
+1.0,1.0,0.0,,1.0,0.0,0.0,,0.0,,,0.0,TOX2796,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25833,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,{'generated_text': 'The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25832,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],"{'generated_text': 'The molecule is a member of the class of nitrate ester blocks obtained by formal condensation of the carboxy group of nitric acid with the hydroxy group of (1R,2R,5S)-N-nitroso-beta-D-arabinofuranose. It has a role as a nitric oxide donor. It is a member of nitrate ester blocks and a C-nitro compound. It derives from a 1-(2R,2R,5S)-N-nitroso-beta-D-arabinofuranose.'}"
+0.0,,1.0,,,0.0,0.0,,0.0,0.0,,0.0,TOX13674,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,"{'generated_text': 'The molecule is a lignan that is tetrahydrofuran-2(3H)-one substituted by a methoxy group at position 3 and a 3-oxoprop-1-en-1-yl group at position 4 (the 3E stereoisomer). It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity against plant pathogenic fungi. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a lignan, a member of furans, an enone and a member of oxolanes.'}"
+0.0,,0.0,,,0.0,0.0,,1.0,,1.0,,TOX3110,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a hydroxy group at position 2, a methyl group at position 3, an isopropyl group at position 5 and a 3,5-dimethyl-6-oxohexyl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of phenols, an oxo monocarboxylic acid, a cyclic ketone, a hydroxy-1,4-naphthoquinone and a tertiary alpha-hydroxy ketone.'}"
+1.0,0.0,,,,,0.0,0.0,,0.0,0.0,0.0,TOX25307,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,"{'generated_text': 'The molecule is an acetate ester, a spiroketal, a cyclic ketal, an enone, a limonoid, a member of furans, an organic heterotetracyclic compound and an organofluorine compound. It has a role as an anti-inflammatory drug. It derives from a limonin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22468,CNC(=O)ON=C(CSC)C(C)(C)C,"{'generated_text': 'The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,"{'generated_text': 'The molecule is a sulfonamide antibiotic in which the sulfamoyl functional group is attached to a 2-(2-hydroxyethyl)ethyl group. It has a role as an antimicrobial agent. It is a sulfonamide, a member of phenols and a sulfonamide antibiotic.'}"
+0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29269,Cc1nc2ccccc2c(=O)o1,"{'generated_text': 'The molecule is a cyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an oxabicycloalkane and a cyclic ketone.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29265,CN(C)c1ccc(CCO)cc1,{'generated_text': 'The molecule is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines.'}
+,,,,,,,0.0,,0.0,,,TOX31579,N#CSCC(=O)[O-],"{'generated_text': 'The molecule is a fatty acid anion 3:0 that is the conjugate base of N-methyl-3-aminopropylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-methyl-3-aminopropylglycine.'}"
+,,,,,,,0.0,,0.0,,,TOX31619,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an isopropyl group. It is a nitrile and a primary amino compound.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1458,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,"{'generated_text': 'The molecule is a furan having a hydroxymethyl group at C-2 and a carboxamido group at C-5. It is a member of furans, a tertiary amino compound, a C-nitro compound and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9207,Cc1cccc[n+]1[O-],{'generated_text': 'The molecule is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21818,CCC(C)C1CCCCC1=O,{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25157,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced by a 3,4-dichlorophenyl group. It is a metabolite of the herbicide clodinafop-propargyl. It has a role as a marine xenobiotic metabolite. It is a member of ureas, a member of monochlorobenzenes and a member of phenylureas.'}"
+,,,,,,,0.0,,0.0,,,TOX25151,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"{'generated_text': 'The molecule is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,,,,,,TOX25152,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by tetrahydropyridin-4-yl and 4,4-difluorophenyl groups, respectively. It is a member of oxanes, a tertiary amino compound and a member of pyridopyrimidines.'}"
+1.0,1.0,0.0,1.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,TOX614,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.'}"
+0.0,0.0,,,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX26400,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO,"{'generated_text': 'The molecule is a 2-methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 16. It is a hydroxy fatty acid, a long-chain fatty acid and a 2-methyl-branched fatty acid. It derives from a heptadecanoic acid.'}"
+0.0,,1.0,,1.0,0.0,0.0,,1.0,,1.0,0.0,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O,"{'generated_text': 'The molecule is a member of the class of furans that is furan-2(5H)-one carrying two additional hydroxy substituents at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite. It is a tertiary alcohol, a member of furans and an olefinic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28896,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 1,4-dimethylhexyl substituent.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28895,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,{'generated_text': 'The molecule is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9.'}
+0.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26342,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"{'generated_text': 'The molecule is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.'}"
+0.0,0.0,0.0,0.0,,0.0,,0.0,,0.0,,0.0,TOX25810,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(trifluoromethyl)phenyl group. It is an organofluorine compound, a tertiary amino compound, a member of morpholines and a tertiary carboxamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX654,CC(=O)OC/C=C(\C)CCC=C(C)C,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of hex-3-enoic acid with acetic acid. It has a role as a metabolite. It derives from a hex-3-enoic acid and an acetic acid.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24363,CCCCCCCCCC(=O)OCC,{'generated_text': 'The molecule is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27941,CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monosodium salt of ethyl 4-chloro-3-(trifluoromethyl)pyridinium. It is a quaternary ammonium salt, an organofluorine compound and a pyridinium salt. It contains an ethyl 4-chloro-3-(trifluoromethyl)pyridinium.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27940,CCn1cc[n+](C)c1.N#CN=C=[N-],"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1,2,4-triazol-1-yl group. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an antifungal agrochemical. It is a nitrile, a member of triazoles and a nitrile.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27944,CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monosodium salt of ethyl 4-(trifluoromethyl)pyridinium. It is a quaternary ammonium salt, an organofluorine compound and a pyridinium salt. It contains an ethyl 4-(trifluoromethyl)pyridinium.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6423,C[Si](C)(C)C,{'generated_text': 'The molecule is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.'}
+0.0,0.0,0.0,,,,,1.0,0.0,,1.0,,TOX14588,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a 2,2-dimethylhydrazinyl group and the hydrogens at position 5 are substituted by methyl and 4-(p-carboxyphenyl)-2-oxoethyl groups. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of oxazolidinones, a member of piperidines, a cyclic ketone, an olefinic compound and a tertiary amino compound.'}"
+0.0,,0.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,TOX5234,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,"{'generated_text': 'The molecule is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an oxo group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as an anti-ulcer drug, a sedative and a serotonergic agonist. It is a cyclic ketone, a ketoxime and an organobromine compound.'}"
+0.0,0.0,,0.0,1.0,,0.0,0.0,,0.0,0.0,0.0,TOX3170,CC(C)COC(=O)c1ccc(N)cc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of isobutyric acid with isobutanol. It has a role as a metabolite. It derives from an isobutanol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25366,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3,5-dicarboxamide substituted by a 2-(2,4-dioxoimidazolidin-1-yl)ethyl group at the nitrogen atom. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of pyrrolidines, a member of imidazolidinones and an amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7596,COCCCN,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary amino compound. It derives from an ethanolamine. It derives from a hydride of a triethylamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2292,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is a member of cyclopropanes and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX14968,NC(=S)NC(N)=S,"{'generated_text': 'The molecule is a member of the class of thioureas that is the dimethyl ester of (1,2-thiadiazol-3-yl)acetic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a member of ureas and a thiourea.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX10607,CCOC(C)OCC,{'generated_text': 'The molecule is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.'}
+1.0,,,,1.0,1.0,,,0.0,0.0,1.0,0.0,TOX27433,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,"{'generated_text': 'The molecule is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.'}"
+,,,,,,,1.0,,0.0,,,TOX31555,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,"{'generated_text': 'The molecule is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an ethyl ester, a member of ureas and a member of indoles. It derives from a clofibric acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9192,COC(=O)OC,"{'generated_text': ""The molecule is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4°C, b.p. 90°C) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1403,COP(=O)(OC)OC,{'generated_text': 'The molecule is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28527,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,"{'generated_text': 'The molecule is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,TOX25176,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a methoxy substituent at position 1, an oxo substituent at position 3, a propan-2-ylidene group at position 6 and a hydroxy substituent at position 2. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor. It is a benzazepine, a cyclic ketal, a tertiary amino compound and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28786,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a N-methyl substituent. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a neurotoxin. It is a member of pyrazolidines, a N-methyl ketone and a tertiary amino compound.'}"
+0.0,,1.0,1.0,1.0,0.0,0.0,1.0,0.0,,,0.0,TOX12192,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,{'generated_text': 'The molecule is a phosphate ester that is the cyclopropyl ester of dimethyl phosphate. It is a phosphate ester and a member of oxolanes. It derives from a dimethyl phosphate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX359,O=C1CCCCC1,{'generated_text': 'The molecule is an epoxide resulting from the formal epoxidation of the cyclic double bond of cyclohexane. It has a role as a plant metabolite. It is an epoxide and an olefinic compound.'}
+0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX24464,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterobicyclic compound and an oxacycle.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17756,CC(CO)c1ccccc1,{'generated_text': 'The molecule is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene.'}
+0.0,0.0,0.0,0.0,1.0,,0.0,,0.0,0.0,0.0,0.0,TOX29076,S=c1nccc[nH]1,"{'generated_text': 'The molecule is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.'}"
+0.0,,,1.0,0.0,0.0,,,0.0,0.0,1.0,0.0,TOX27330,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is 4-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2,4-dione carrying additional 2-cyano-4-(trifluoromethyl)phenyl and 6-methylpyridin-2-yl substituents at positions 3 and 6 respectively. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of pyrazoles, a member of pyridines, a nitrile, a member of cyclopropanes and a tertiary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27331,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26424,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,"{'generated_text': 'The molecule is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).'}"
+0.0,,1.0,1.0,,1.0,1.0,1.0,,1.0,,1.0,TOX26429,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxycarbonyl group at position 4 and a (2E)-3-(tert-butoxycarbonyl)-6-methyl-4-oxohept-2-enoyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a marine metabolite. It is a member of bipyridines, a methyl ester, a diester, a member of pyridines, an enoate ester and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26428,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,TOX116,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"{'generated_text': 'The molecule is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9359,COCC(C)N,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by an isopropyl group at the nitrogen atom. It has a role as a human metabolite. It is a member of ethanolamines, a tertiary amino compound and a primary amino compound. It derives from a 2-aminoethanol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1082,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1,{'generated_text': 'The molecule is a benzothiazine-derived monocarboxylic acid anion. It has a role as a human xenobiotic metabolite. It is a benzothiazine and a N-sulfonylcarboxamide.'}
+0.0,,,,,,,,,,1.0,,TOX27920,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,"{'generated_text': 'The molecule is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,,,TOX27927,CCCCCCn1cc[n+](C)c1,{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the amino group of octylamine. It has a role as a plant metabolite and a detergent. It derives from an octan-1-ol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27923,CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monosodium salt of 1,1-dipropyl-2-(trifluoromethyl)pyridinium. It is a quaternary ammonium salt and a pyridinium salt. It contains a 1,1-dipropyl-2-(trifluoromethyl)pyridinium.'}"
+1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-hydroxyphenyl group. It is a sulfonamide and a carbamate ester.'}
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25698,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an oxo substituent at position 3 and a [(3R)-3-(4-cyclobutyl-1-en-1-yl)propyl]nitrilo group at position 4. It is a member of pyrrolizines, a cycloalkene and a member of oxolanes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX982,O=C(O)CC[N+](=O)[O-],{'generated_text': 'The molecule is a C-nitro compound that is nitromethane in which one of the hydrogens is replaced by a nitro group. It is a C-nitro compound and a carboxylic ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25438,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-hydroxy-3-methylpentyl group at the nitrogen atom. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a secondary alcohol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25432,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,3,4-tetrahydro hacing a [1-(piperidin-4-ylmethyl)-1,3-oxazolidin-2-yl]methyl group at the 1-position. It has a role as a serotonergic agonist and a gastrointestinal drug. It is a member of guanidines, a member of piperidines and a member of guanidines. It is a conjugate base of an apraclonidine(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,{'generated_text': 'The molecule is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25435,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,"{'generated_text': 'The molecule is an amide obtained by formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(dimethylamino)methyl]-1-methylpyrazole-4-carboxylic acid with the amino group of 1-(1-propan-2-yl)ethylamine. It is a member of pyrazoles, a tertiary amino compound, a nitrile and a member of pyridines.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3157,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,"{'generated_text': 'The molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.'}"
+1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3158,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,"{'generated_text': 'The molecule is a member of the class of N-acylureas that is urea in which each of the amino groups has been acylated by a 3-carboxypropanoyl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, benserazide) as a herbicide to control grass weeds in cereal crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a member of ureas, a N-acylurea, an organoiodine compound, an organoiodine compound and a secondary carboxamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27109,COC(OC)C(C)c1ccccc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of 2-sec-butylphenol with methanol. It has a role as an antifungal agent and a plant metabolite. It derives from a methanol and a 2-sec-butylphenol.'}
+0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX27105,COc1cc(C)ccc1O,{'generated_text': 'The molecule is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14338,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,"{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a methoxy group and at position 2 by a hydroxy group. It is a member of cyclopentanones, a cyclic ketone and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX28950,CC=C(CC)C(=O)NC(N)=O,{'generated_text': 'The molecule is a member of the class of ureas that is 1-methylurea substituted by a formamido group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by a methyl and 3-(piperidin-1-yl)propyl groups respectively. It has a role as an environmental contaminant and a xenobiotic. It is a carbohydrazide and a member of piperidines. It derives from a hydrazine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3364,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,"{'generated_text': 'The molecule is a tetrahydrofuran antibiotic. It has a role as an antimicrobial agent and a bacterial metabolite. It is a tetrahydrofuran antibiotic, a member of pyridines, an ether and an olefinic compound.'}"
+1.0,0.0,,,1.0,0.0,0.0,,,0.0,0.0,0.0,TOX378,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,"{'generated_text': 'The molecule is an acetate ester, a gamma-lactone, a cyclic ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.'}"
+1.0,1.0,0.0,,1.0,1.0,,,0.0,,,0.0,TOX26192,C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a chloro group at position 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.'}"
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26626,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,"{'generated_text': 'The molecule is a steroid ester that is the acetyl derivative of etiocholanolone. It is a 17beta-hydroxy steroid, a steroid ester and an acetate ester. It derives from an etiocholanolone.'}"
+,,,,,,,0.0,,0.0,,,TOX31452,Cc1onc(-c2ccccc2)c1C(=O)Cl,{'generated_text': 'The molecule is a monocarboxylic acid that is the 5-chloro derivative of p-salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a monocarboxylic acid and an organochlorine compound. It derives from a p-salicylic acid.'}
+0.0,0.0,0.0,,,,,1.0,,,,,TOX28487,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,"{'generated_text': 'The molecule is a member of pyrrolidines, a member of  (trifluoromethyl)benzenes and a primary alcohol. It derives from a folic acid.'}"
+0.0,,0.0,1.0,0.0,,,,,,1.0,,TOX20599,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,"{'generated_text': 'The molecule is a macrolide that is a 14-memebered macrocycle fused to a substituted phloroglucinol group. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a monosaccharide derivative, a cyclic hemiketal and a member of acetamides.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28662,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxy-5-isopropenylnaphthalene-1-carboxylic acid with ethanol. It is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It is an ethyl ester, a member of naphthalenes, a biaryl and an ethyl ester. It derives from a 3,4-dihydroxy-5-isopropenylnaphthalene-1-carboxylic acid.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27905,C[n+]1ccn(Cc2ccccc2)c1,"{'generated_text': 'The molecule is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5271,CCNc1ccccc1,{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the only substituent is a methyl group at position 5. It is a member of pyrrolidines and a tertiary amino compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25414,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,"{'generated_text': 'The molecule is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,TOX3605,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,{'generated_text': 'The molecule is a trimethyl-substituted hexanoic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of acetamides and a trimethyl-substituted hexanoic acid. It derives from a penicillanic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3609,N=C(N)NS(=O)(=O)c1ccc(N)cc1,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,,,TOX14929,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,"{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,5-dimethyl-2-oxo-4-(propan-2-yl)-7-methylocta-2,6-dien-1-yl group at position 3 and a cyclohexyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a member of cyclohexanones.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26292,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,"{'generated_text': 'The molecule is a carbamate ester obtained by formal condensation of the carboxy group of pyridin-3-ylcarbamic acid with the hydroxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a pyridinone. It derives from a methylcarbamic acid and a pyridin-3-ylcarbamic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26294,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of diphenylacetic acid with the hydroxy group of N,N-diethylethanolamine. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a muscarinic antagonist. It is a carboxylic ester and a tertiary amine. It derives from a diphenylacetic acid and a N,N-diethylethanolamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9154,O=C1CCCC1,"{'generated_text': 'The molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX20127,Nc1cccc(N)n1,"{'generated_text': 'The molecule is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine.'}"
+1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1384,FC(Cl)(Cl)Cl,{'generated_text': 'The molecule is a one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has a role as a refrigerant and an environmental contaminant. It is a halomethane and a chlorofluorocarbon.'}
+0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX1389,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.'}"
+,,,,,,,0.0,,,,,TOX25649,C[C@@H](N)C(=O)O,"{'generated_text': 'The molecule is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1166,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 6-methylheptoxy group at position 2. It has a role as a metabolite. It is a dioxolane, an aromatic ether and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2124,C#CC(O)CCCCC,{'generated_text': 'The molecule is an acetylenic compound that is dodecane carrying an acetylenic hydroxy group at position 1. It is an alkyne and an acetylenic compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3833,C[Si](C)=O,{'generated_text': 'The molecule is a silyl ether that is methyl ether in which one of the hydrogens attached to the silicon is replaced by a trimethylsilyl group. It is a silyl ether and a member of methyl halides. It derives from a methyl ether.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX601,S=C1NCCN1,"{'generated_text': 'The molecule is an imidazoline that is 4,5-dihydroimidazole bearing a methylthio substituent at position 2. It is a member of imidazolines and an aliphatic sulfide.'}"
+0.0,,0.0,,0.0,0.0,1.0,,,,1.0,1.0,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1,{'generated_text': 'The molecule is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.'}
+,,,,,,,0.0,,0.0,,,TOX26543,O=C(O)c1ccc[n+]([O-])c1,{'generated_text': 'The molecule is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26467,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,{'generated_text': 'The molecule is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.'}
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexane-1-carboxylic acid with methanol. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanecarboxylic acid.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX26463,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,"{'generated_text': 'The molecule is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.'}"
+,,,,,,,0.0,,0.0,,,TOX31475,O=C(O)Cn1cnnn1,{'generated_text': 'The molecule is a tetrahydropterin that is the O-methyl derivative of serotonin. It has a role as a human metabolite. It is a tetrahydropterin and a member of guanidines. It derives from a serotonin.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX21955,CCN(CCO)CCO,"{'generated_text': 'The molecule is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX28600,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,"{'generated_text': 'The molecule is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25652,CC(C)NCC(O)c1ccc(N)c(C#N)c1,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an isopropyl group. It is a nitrile and a primary amino compound. It derives from a pentanenitrile.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25654,NP(N)(=O)NC(=O)c1ccc(F)cc1,{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-(trifluoromethyl)phenyl group. It has a role as a metabolite. It is a member of phosphonic acids and a member of (trifluoromethyl)benzenes. It derives from a phosphonic acid.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25383,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a member of benzamides, an aromatic ether, a sulfide and a member of benzamides. It derives from a procaine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25384,C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX16435,CCCCCCCCN1CCCC1=O,{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a dodecyl group. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}
+1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,TOX491,CN(C)c1ccc(N=Nc2ccccc2)cc1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 1 and a dimethylamino group at position 3. It is a metabolite of the herbicide diazinon. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a tertiary amino compound and a member of benzenes.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3990,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,2,4-triazol-1-yl group and a 2-aminoethyl group respectively. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3999,Nc1nc(N)nc(NC2CC2)n1,"{'generated_text': 'The molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.'}"
+,,0.0,,,,,,,,1.0,1.0,TOX3198,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"{'generated_text': 'The molecule is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX25859,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,"{'generated_text': ""The molecule is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29151,O=C/C=C/c1ccco1,"{'generated_text': 'The molecule is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.'}"
+0.0,,0.0,1.0,,,,1.0,,,,,TOX29153,CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of pyridine N-oxides that is pyridine N-oxide in which the hydrogen attached to the nitrogen has been replaced by a trifluoromethyl group. It is a metabolite of the agrochemical trifluoromethyl. It has a role as a marine xenobiotic metabolite. It is a member of pyridine N-oxides, an organofluorine compound and a sulfone.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX26818,CCCCC(O)c1ccccc1,{'generated_text': 'The molecule is a cycloalkane that is hexane substituted by an oxo group at position 1. It has a role as a human metabolite. It is a cycloalkane and a cycloalkane. It derives from a hydride of a hexane.'}
+0.0,0.0,0.0,0.0,,0.0,,,0.0,,0.0,0.0,TOX28857,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-methylpiperidin-2-yl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and a mu-opioid receptor agonist. It is a member of piperidines, an anilide and a monocarboxylic acid amide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX28855,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1100,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,"{'generated_text': 'The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX24718,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1,"{'generated_text': 'The molecule is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dimethoxy-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX24710,Cc1ccc(Cl)c(N)c1Cl,{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 2 and 6. It has a role as a human xenobiotic metabolite. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27591,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C,"{'generated_text': 'The molecule is an enone that is (4E)-8-methyl-8-phenylocta-2,4-dienal (octa-2,4-dienal) substituted by a methyl group at position 2. It has a role as a juvenile hormone mimic. It is an enone and a secondary alcohol.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX28146,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(pyridin-4-yl)ethyl]-1H-pyrrolidin-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrrolidines, a N-arylpiperazine and a member of benzamides.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5338,O=CNc1ccccc1,"{'generated_text': 'The molecule is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a methyl group. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX3279,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an oxo substituent at position 2. It has a role as a mouse metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4881,O=C1C=CCCC1,"{'generated_text': 'The molecule is an enoate ester resulting from the formal condensation of the carboxy group of cyclohexene-1-carboxylic acid with methanol. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is an enoate ester and a volatile organic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4887,c1cc2c3c(c1)ccc1cccc(c13)C2,{'generated_text': 'The molecule is a polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of a tetrahedrane.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29363,CC1=Nc2ccccc2C1(C)C,{'generated_text': 'The molecule is a methylindole that is 1H-indole substituted by methyl groups at positions 2 and 3. It derives from a hydride of a 1H-indole.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26664,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,"{'generated_text': 'The molecule is a pyrimidopyrimidine that is dihydropyrimidine-4,6(1H,5H)-dione substituted by a hydroxy group at position 5, a methyl group at position 6 and a methylidene group at position 2. It is a pyrimidopyrimidine, a pyrimidone and a ring assembly.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4263,O=P(O)(O)O,{'generated_text': 'The molecule is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9600,C=C(C)C(N)=O,"{'generated_text': 'The molecule is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26483,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,"{'generated_text': 'The molecule is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+,,,,,,,1.0,,0.0,,,TOX26487,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,"{'generated_text': 'The molecule is a member of the class of phosphoethanolamines that is ethanolamine in which the hydrogen at position 1 is replaced by a [(tert-butoxycarbonyl)oxy](hydroxy)phosphoryl group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of phosphoethanolamines, a carbamate ester and an aromatic ether.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26485,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,"{'generated_text': 'The molecule is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.'}"
+0.0,,0.0,,,,0.0,,0.0,,0.0,,TOX27288,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,"{'generated_text': 'The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1S,2R)-asenapine. It is a quaternary ammonium ion and a substituted spermine. It is an enantiomer of a (1R,2S)-asenapine.'}"
+0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27281,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by morpholin-4-yl groups. It is a cyclic hydroxamic acid, a member of pyridines and a tertiary alcohol.'}"
+,,,,,,,0.0,,,,,TOX31417,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by morpholin-4-yl groups and in which the carboxy group has been replaced by a 5-(4-ethylpiperazin-1-yl)pentyl group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a carbohydrazide, a tertiary amino compound, a member of morpholines and a member of benzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21625,O=C(O)CONC(=O)c1ccccc1,{'generated_text': 'The molecule is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7153,Fc1ccc(Br)cc1,{'generated_text': 'The molecule is a bromoalkane that is ethane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1645,CCCCCCCC(=O)O,"{'generated_text': 'The molecule is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a octanoate.'}"
+0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,,,,TOX2598,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(1H-tetrazol-5-yl)ethyl group and at position 4 by a pyridin-4-yl group. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of benzodioxoles, a member of pyridines and a member of tetrazoles.'}"
+0.0,,,,,,,,1.0,,1.0,,TOX28626,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,"{'generated_text': ""The molecule is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.""}"
+1.0,0.0,1.0,,1.0,0.0,0.0,,1.0,0.0,,0.0,TOX28621,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 1-phenylcyclohex-1-yl group. It is a member of morpholines and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25909,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 1-piperideine-6-carboxylic acid with the hydroxy group of N-hydroxyethylamine. It is a member of piperidines, a tertiary amino compound, a carboxylic ester and a member of ethanolamines. It derives from a 1-piperideine-6-carboxylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX25900,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,"{'generated_text': 'The molecule is a tetrahydrofuranone that is tetrahydrofuranone substituted by a hydroxy group at position 5, a 4-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 4 and a dimethylamino group at position 16. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydrofuranone, a tertiary amino compound, a methyl ester, a member of oxolanes and an alpha-amino acid ester.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7772,CC(CN)CCCN,"{'generated_text': 'The molecule is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24502,OCCOc1cccc(OCCO)c1,"{'generated_text': 'The molecule is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.'}"
+0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX25029,CNCCCC12CCC(c3ccccc31)c1ccccc12,"{'generated_text': 'The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a 3-(methylamino)propyl substituent at the azepine nitrogen and a methyl substituent at the azepine nitrogen, respectively. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a secondary amino compound. It derives from a carbamazepine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX216,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is octanoic acid substituted by a hydroxy group at position 2. It has a role as a human blood serum metabolite. It derives from an octanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2,{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of p-(2-hydroxyethyl)phenol. It has a role as a metabolite. It is an acetate ester and a member of phenols. It derives from a p-(2-hydroxyethyl)phenol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11591,COCC(=O)O,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26341,CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(methylamino)ethyl]-1,3-thiazole carrying an additional 4-amino-2-cyanoethyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a nitrile and a primary amino compound.'}"
+0.0,0.0,1.0,,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24887,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,"{'generated_text': 'The molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of pyridin-4-ylcarbamic acid with the hydroxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a pyridinone. It derives from a methylcarbamic acid and a pyridin-4-ylcarbamic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX4441,C=CCOC(=O)c1ccccc1N,{'generated_text': 'The molecule is a benzoate ester that is the acrylate ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29342,O=Cc1cccc([N+](=O)[O-])c1,{'generated_text': 'The molecule is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26139,CCN(CC)CCOc1ccccc1OC,{'generated_text': 'The molecule is a member of the class of morpholines that is 2-methoxymethylene substituted by a 3-(2-ethylpropyl)phenyl group at the nitrogen atom. It is an aromatic ether and a member of morpholines.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4200,Cc1cccc(O)c1,{'generated_text': 'The molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4204,CSc1nnc(C(C)(C)C)c(=O)n1N,"{'generated_text': 'The molecule is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butyl group and at position 3 by an amino group. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as an antifungal agrochemical. It is a thioester, a member of triazoles and a nitrile.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27614,CC(C)=CCC/C(C)=C/COC=O,{'generated_text': 'The molecule is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7400,COC(C)(OC)OC,{'generated_text': 'The molecule is an ether compound having methyl and methoxy as the two alkyl groups. It has a role as an anaesthetic.'}
+0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],{'generated_text': 'The molecule is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-methoxyphenyl) substituent. It is a monocarboxylic acid amide and a monomethoxybenzene. It derives from a p-(5-nitrophenyl)benzene.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25619,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,"{'generated_text': 'The molecule is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX25924,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the alpha-hydroxy group of p-(2-hydroxyethyl)piperidine-4-carboxylic acid with the 1-amino group of 1-[(2-aminoethyl)oxy]ethylamine. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and an antinematodal drug. It is a member of piperidines, a cyclic acetal, an oxabicycloalkane, a tertiary alcohol and a spiro-epoxide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25929,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"{'generated_text': 'The molecule is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trihydroxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene, a furofuran and a polyphenol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24698,CCC(C)SSC(C)CC,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylbutanethiol. It is an organic disulfide and a thiol.'}
+0.0,0.0,,,1.0,1.0,,,0.0,1.0,1.0,0.0,TOX2315,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"{'generated_text': 'The molecule is a member of the class of furans that is 2,3-dihydrofuro[3,2-c]furan-1,4-dione substituted at positions 2 and 3 by methyl groups and at position 6 by a 5-carboxypentyl group. It has a role as a metabolite. It is a furofuran, a cyclic ketone, an enone and a tertiary alcohol.'}"
+0.0,,1.0,,1.0,1.0,0.0,,1.0,0.0,,0.0,TOX2310,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,"{'generated_text': 'The molecule is a member of the class of furans that is furan substituted by a 2-hydroxy-4-methoxyphenyl group at position 2. It has been isolated from the furofuran genus. It has a role as a metabolite, a fragrance and an insect repellent. It is a member of furans, a cyclic ketone and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX13276,CCCOCC(C)OCC(C)O,{'generated_text': 'The molecule is a secondary alcohol that is 2-butoxyethanol in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a metabolite. It is a secondary alcohol and an ether.'}
+0.0,0.0,0.0,0.0,0.0,,,1.0,,,1.0,,TOX24520,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of ethyl 4-bromo-2-(2-hydroxyethyl)benzoic acid with the hydroxy group of ethanol. It is an organobromine compound, a member of benzophenones, a carboxylic ester and an ethyl ester. It derives from an ethyl 4-bromo-2-(2-hydroxyethyl)benzoic acid.'}"
+,,,,,,,0.0,,0.0,,,TOX25433,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,"{'generated_text': 'The molecule is a phosphoethanolamine consisting of ethanolamine having a 1-(dimethylamino)-2-acryloyl group at the O-1 position. It has a role as a mouse metabolite. It is a member of acrylamides, an olefinic compound, a phosphoethanolamine and a secondary carboxamide. It derives from an ethanolamine.'}"
+0.0,1.0,0.0,,0.0,,1.0,1.0,1.0,,,1.0,TOX276,O=C1OC(O)C(C(Cl)Cl)=C1Cl,"{'generated_text': 'The molecule is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. It is an organochlorine acaricide, an organochlorine insecticide and an epoxide. It derives from a 1,2-epoxypropane.'}"
+0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,0.0,1.0,TOX29117,Cc1cccc(O)c1N,"{'generated_text': 'The molecule is an enamine that is cyclohexane substituted at position 1 by amino and hydroxy groups. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enamine and a primary amino compound. It derives from a hydride of a cyclohexane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX29807,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,{'generated_text': 'The molecule is a dipeptide composed of N-acetyl-L-aspartic acid and L-threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-threonine.'}
+,,,,,,,0.0,,1.0,,,TOX25228,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1328,C1CCOC1,{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9133,CC(=O)c1ccc(O)cc1,"{'generated_text': 'The molecule is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25223,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2,4-dimethylcyclohexyl group. It has a role as an alpha-adrenergic agonist, an antihypertensive agent and a vasodilator agent. It is a member of imidazoles and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28987,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,"{'generated_text': 'The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-methylcarbamoyl group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24200,O=C(O)CCSCCC(=O)O,{'generated_text': 'The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24208,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O,"{'generated_text': 'The molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2679,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,{'generated_text': 'The molecule is the methyl ester of biotin. It has a role as a metabolite. It is a member of biotins and a methyl ester. It derives from a biotin.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2674,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,"{'generated_text': 'The molecule is a fatty alcohol that is propan-2-ol substituted by a 2-(cyclopropylamino)ethoxy group at position 1. It has a role as a human urinary metabolite. It is a member of cyclopropanes, a fatty alcohol, a secondary alcohol and a primary amino compound.'}"
+1.0,1.0,,,,0.0,,,0.0,0.0,1.0,0.0,TOX2673,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,"{'generated_text': 'The molecule is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25551,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4953,CCCCN(CCO)CCCC,"{'generated_text': 'The molecule is a aminodiol that is dioctane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from a hydride of a dioctane.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,TOX23896,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,"{'generated_text': 'The molecule is a quinolizidine alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,4-dichlorophenyl and methoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a quinolizidine alkaloid, a cyclic ketone, an aromatic ether and a tertiary amino compound.'}"
+,0.0,0.0,,0.0,,0.0,,0.0,,,0.0,TOX28560,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,"{'generated_text': 'The molecule is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26117,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a quaternary ammonium ion that is the bis-choline ester of methylphosphocholine. It has a role as a cholinergic antagonist and a muscarinic antagonist.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27574,C=CC(C)(CCC=C(C)C)OC(=O)CC,{'generated_text': 'The molecule is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol.'}
+0.0,,0.0,,,0.0,,,,,1.0,,TOX21665,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"{'generated_text': 'The molecule is a quaternary ammonium ion has that has two methyl groups and a pentadecyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14698,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,"{'generated_text': 'The molecule is a 1,2-diglyceride in which both acyl groups are specified as heptanoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diketone.'}"
+,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX5149,CN(C)c1ccc(N)cc1,{'generated_text': 'The molecule is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium.'}
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX28968,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with the hydroxy group of N-hydroxy(3-phenylpropanoyl)ethanolamine. It is a carboxylic ester, a member of benzenes and a secondary alcohol. It derives from a cyclohexanecarboxylic acid.'}"
+1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25946,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,"{'generated_text': 'The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a methyl substituent at the azepine nitrogen, with S configuration. It is an anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a dibenzoazepine and a member of ureas.'}"
+0.0,0.0,,,,0.0,,,1.0,,0.0,,TOX25944,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a methyl group at position 8 and a hydroxy group at position 2. It has a role as a metabolite and a sympathomimetic agent. It is a member of morpholines and a secondary alcohol. It derives from a morpholine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7223,CCCCOC(=O)CC,{'generated_text': 'The molecule is a propanoate ester of butyric acid. It has a role as a metabolite. It derives from a butyric acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3936,CCSC(=O)N(CC(C)C)CC(C)C,"{'generated_text': 'The molecule is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.'}"
+0.0,,0.0,,,0.0,,0.0,,0.0,1.0,0.0,TOX3932,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 3,5-dibromo-4-methoxyphenyl group at position 2. It is a metabolite of the drug bromhexine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a nitrile and an organobromine compound.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX784,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,"{'generated_text': 'The molecule is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin.'}"
+0.0,0.0,1.0,,,0.0,0.0,1.0,0.0,,1.0,,TOX24544,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,"{'generated_text': 'The molecule is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24543,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1,"{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5,7,8-tetrahydro-4,7-epidioxyazulen-2(3H)-one; major species at pH 7.3. It is a conjugate base of a 5,7,8-tetrahydro-4,7-epidioxyazulen-2(3H)-one.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,,0.0,TOX25498,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,"{'generated_text': 'The molecule is a 1-(4-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxyphenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.'}"
+0.0,0.0,0.0,1.0,,,,,0.0,,,,TOX27893,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of pyridine N-oxides that is pyridine N-oxide in which the hydrogen attached to the nitrogen has been replaced by a trifluoromethyl group. It has a role as a hepatotoxic agent and a marine metabolite. It is a member of pyridine N-oxides, a sulfonamide and a pyridinium ion.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29133,CCC(=O)c1cccc(Cl)c1,{'generated_text': 'The molecule is an enone that is cyclopentanone having a chloro substituent at position 2. It has a role as a metabolite. It is an enone and an organochlorine compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29135,CC[n+]1ccccc1.F[B-](F)(F)F,"{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organobromine compound and a quaternary ammonium salt.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX29138,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl,"{'generated_text': 'The molecule is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.'}"
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3192,CC(O)C(=O)O,{'generated_text': 'The molecule is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4154,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,"{'generated_text': 'The molecule is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.'}"
+,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24221,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,"{'generated_text': 'The molecule is an oligopeptide composed of L-proline, L-valine, glycine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-valine and a glycine.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24445,BrCc1ccc(Br)cc1,"{'generated_text': 'The molecule is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX9848,CCC(CC)C(C)CCOC(C)=O,{'generated_text': 'The molecule is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14282,O=C(O)COc1ccc(Cl)cc1,"{'generated_text': ""The molecule is a hydroxy monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a hydroxy monocarboxylic acid, a dichlorobenzene, a volatile organic compound and a member of phenols. It derives from a diclofenac.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX25573,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cycloartane spiro-releasing hormone. The major species at pH 7.3. It is a conjugate base of a cycloartane spiro-releasing hormone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25571,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,"{'generated_text': 'The molecule is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX18881,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,"{'generated_text': 'The molecule is an organic sulfate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1-).'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-hydroxycyclohexyl group. It is a sulfonamide antibiotic, a member of cyclohexanols and a sulfonamide. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3745,OC1OC[C@@H](O)[C@H](O)[C@H]1O,"{'generated_text': 'The molecule is a monosaccharide derivative that is D-ribose in which the hydroxy group at position 5 is substituted by a methoxy group. It has a role as a metabolite. It is a D-ribose derivative, a monosaccharide derivative and a methyl ester. It derives from a D-ribose.'}"
+,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4977,O=C(O)c1ccc(Cl)cc1Cl,"{'generated_text': ""The molecule is a hydroxy monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a hydroxy monocarboxylic acid and a dichlorobenzene. It derives from a diclofenac.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX4971,O=Cc1ccc(Cl)c(Cl)c1,{'generated_text': 'The molecule is a cyclopropenecarboxylate ester that is the methyl ester of cyclopropene-1-carboxylic acid. It has a role as a metabolite. It is a trichlorobenzene and a cyclopropenecarboxylate ester.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX21689,CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,3-dimethylbutanoic acid with ethanol. It is a direct-acting sympathomimetic with marked alpha-adrenergic activity. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It is a member of ethanolamines and an ethyl ester. It derives from a 3,3-dimethylbutanoic acid.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,,,,TOX22083,CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,"{'generated_text': 'The molecule is a member of the class of furans that is tetrahydrofuro[3,4-c]furan-2,4-dione substituted at positions 3 and 6 by morpholin-4-yl and methyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a plant metabolite. It is a furofuran, a tertiary alcohol and a member of morpholines.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25296,NCc1ccc(S(N)(=O)=O)cc1,{'generated_text': 'The molecule is a member of the class of sulfamic acids that is sulfamic acid carrying an N-methyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a N-methylsulfamate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22338,CC(COC(C)(C)C)OCCCO,"{'generated_text': 'The molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a 2-hydroxyethyl group. It has a role as a human xenobiotic metabolite. It is a primary alcohol, a volatile organic compound and an ether.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX20246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,"{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ketone and a monocarboxylic acid. It derives from a GW 501516 sulfoxide and a GW 501516.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,1.0,,0.0,TOX2253,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of 4-tert-butylcyclohexanone with the carboxy group of acetic acid. It is a member of cyclohexanones, a monoterpenoid and an acetate ester. It derives from a 4-tert-butylcyclohexanone.'}"
+1.0,0.0,,0.0,1.0,,0.0,1.0,0.0,0.0,1.0,,TOX2353,Oc1ccc(-c2ccccc2)c(Cl)c1,{'generated_text': 'The molecule is a monoterpenoid that is the octadecahydronaphthalene substituted by a chloro group at position 1. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a monoterpenoid and an organochlorine compound.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24568,O=C1CCCCCCCCCCC(=O)OCCO1,{'generated_text': 'The molecule is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26090,c1cc2c(c(N3CCNCC3)c1)OCCO2,"{'generated_text': 'The molecule is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 1-methylpiperidin-4-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a member of piperidines, a primary amino compound and a member of oxanes.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,0.0,,0.0,1.0,0.0,TOX26320,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,"{'generated_text': 'The molecule is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7858,CC(C)c1ccccc1C(C)C,{'generated_text': 'The molecule is an alkane that is cyclohexene carrying methyl groups at positions 1 and 4 respectively. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a cyclohexene.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27058,CCOC(=O)CCC(C)=O,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX27051,C=CC(C)=CCC=C(C)C,{'generated_text': 'The molecule is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene.'}
+,,,,,,,0.0,,0.0,,,TOX2981,CCOc1c(N2CCOCC2)cnn(C)c1=O,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-(2-ethoxyethyl)-1,3-oxazol-5-yl group. It is a member of 1,3-oxazoles, a tertiary amino compound, an aromatic ether and an oxacycle.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1726,NC(=O)c1ccccc1O,{'generated_text': 'The molecule is a cyclic ketone that is 3-oxocyclopent-1-ene substituted by a hydroxy group at position 1 and a methyl group at position 3. It is a beta-hydroxy ketone and a cyclic ketone.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1721,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"{'generated_text': 'The molecule is an indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an indole alkaloid, an organic heteroheptacyclic compound and a secondary alcohol. It derives from a strychnine.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,"{'generated_text': 'The molecule is a quaternary ammonium ion in which the nitrogen is substituted with a 1-hydroxy-2-[(2-hydroxypropan-2-yl)oxy]-1-oxopropan-2-yl group, and with methyl groups at positions 1, 2 and 4 of the resulting ring. It is a quaternary ammonium ion and a tertiary alcohol.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,1.0,,,0.0,TOX9534,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,"{'generated_text': 'The molecule is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25776,Cc1cn[nH]c1,{'generated_text': 'The molecule is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25515,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,"{'generated_text': 'The molecule is a carbamate ester, a member of furans and a carbamate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.'}"
+1.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16514,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,"{'generated_text': 'The molecule is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7072,[O-]c1ccccc1,"{'generated_text': 'The molecule is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21514,CCCCC/C=C\CCC=O,{'generated_text': 'The molecule is a 2-hexenal in which the olefinic double bond has Z configuration. It has a role as a plant metabolite.'}
+,,,,,,,1.0,,1.0,,,TOX26152,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,"{'generated_text': 'The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3-methoxyphenyl) group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX8726,CCCCCCCCCCCCCCOS(=O)(=O)[O-],{'generated_text': 'The molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26750,CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,"{'generated_text': 'The molecule is an amino disaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3974,CS(=O)(=O)c1ccc(Cl)cc1,{'generated_text': 'The molecule is a sulfone and a member of monochlorobenzenes. It has a role as an inhalation anaesthetic and a non-narcotic analgesic.'}
+0.0,,,,,,,,,1.0,1.0,,TOX9602,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,"{'generated_text': 'The molecule is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a secondary allylic alcohol. It derives from an all-trans-retinol.'}"
+,,,,,,,0.0,,0.0,,,TOX25983,O=c1[nH]cnc2nc[nH]c12,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a methyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a tertiary amino compound. It derives from an adenine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(trifluoromethyl)phenyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25180,NC(=O)CN1CC(O)CC1=O,{'generated_text': 'The molecule is a N-alkylpiperazine that is piperazine substituted by a carbamoyl group at the N atom. It has a role as a human urinary metabolite. It is a N-alkylpiperazine and a tertiary carboxamide.'}