diff --git "a/data2/tox21/test.csv" "b/data2/tox21/test.csv"
new file mode 100644--- /dev/null
+++ "b/data2/tox21/test.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,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O,"{'generated_text': 'The molecule is a pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a methyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures. It has a role as an environmental contaminant, a xenobiotic and an anticonvulsant.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,,0.0,TOX25236,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,{'generated_text': 'The molecule is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).'}
+0.0,0.0,0.0,,0.0,,,,,0.0,,,TOX26529,CCCCCCCCCCOCC(O)CN,{'generated_text': 'The molecule is an amino alcohol that is 2-aminodecane-1-ol in which one of the hydrogens of the amino group is replaced by a dodecyl group. It is an amino alcohol and an ether. It derives from a hydride of a decane.'}
+0.0,0.0,,0.0,,,0.0,,0.0,0.0,0.0,0.0,TOX26525,COc1cc(O)cc(O)c1,"{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a crown ether and a saturated organic heteromonocyclic parent.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26523,O=C(O)[C@H](O)c1ccccc1,"{'generated_text': 'The molecule is the (R)-enantiomer of 1,2-dioxocyclohexane-1-carboxylic acid. It is a conjugate acid of a (1R)-1,2-dioxocyclohexane-1-carboxylate. It is an enantiomer of a (1S)-1,2-dioxocyclohexane-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,TOX22632,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2,"{'generated_text': 'The molecule is a monoterpenoid indole alkaloid that is 3,4-dihydro-2H-pyrrole substituted by a 2-chloro-1,3-benzodioxol-5-yl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monoterpenoid indole alkaloid, a benzoate ester, a tertiary amino compound 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,TOX1888,CCCC(C)=O,"{'generated_text': 'The molecule is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse 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,TOX21464,N#CCCNCCC#N,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 4-aminobutyl group at the terminal carbon atom. It has a role as a metabolite. It is a nitrile and a primary amino compound. It derives from a hexanenitrile.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2968,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 1,2-dihydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidopyridazine, a cyclic ketone, an aromatic ether, a cyclic ketone 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,TOX9559,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,"{'generated_text': 'The molecule is a primary alcohol, being glycine in which both hydrogens are replaced by hydroxymethyl groups. It has a role as a human metabolite. It is a primary alcohol and a glycine derivative. It derives from a glycine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4786,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"{'generated_text': 'The molecule is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and a 3,4-dihydroxyphenyl group at position 4 (the 3S,4S stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a secondary alcohol, a cyclic ketone and a tertiary alcohol.'}"
+0.0,0.0,0.0,,,,,1.0,,0.0,,,TOX12372,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one substituted at positions 2, 4 and 5 by 2,4-dichlorophenyl, methyl and p-tolyl groups respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of oxazolidines, a tertiary amino compound, a dichlorobenzene and a cyclic ketal.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25530,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,"{'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-(methylsulfonyl)-1,3-oxathiolan-5-yl group. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a member of sulfamic acids and a member of sulfamic acids. It is a conjugate acid of a sulfamate(1-).'}"
+1.0,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,TOX25534,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,"{'generated_text': 'The molecule is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an immunosuppressive agent. 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,TOX7019,CCCCCCCCCCCCCC(=O)OC,{'generated_text': 'The molecule is a fatty acid methyl ester of myristic acid. It has a role as a metabolite. It is a fatty acid methyl ester and a tetradecanoate ester.'}
+1.0,1.0,0.0,,1.0,0.0,0.0,1.0,0.0,0.0,,1.0,TOX3706,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,"{'generated_text': 'The molecule is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid 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,TOX25007,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,{'generated_text': 'The molecule is an organoarsonic acid salt and an organic radical. It has a role as a nitric oxide donor and a vasodilator agent. It contains an arsonous acid.'}
+1.0,1.0,0.0,,1.0,,0.0,,0.0,,0.0,0.0,TOX26647,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-],{'generated_text': 'The molecule is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX20284,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,"{'generated_text': 'The molecule is a cyclopropenylcarboxylate ester resulting from the formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with methanol. It is a cyclopropenylcarboxylate ester and a dichlorobenzene. It derives from a 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid.'}"
+0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7247,CC(C)(O)c1ccccc1,{'generated_text': 'The molecule is a p-menthane monoterpenoid that is p-menthane substituted by a hydroxy group at position 3. It has a role as a plant metabolite and a volatile oil component.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24619,CCCCCCCCNC,{'generated_text': 'The molecule is a secondary aliphatic amine that is nonane substituted by a methyl group at position 2. 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,TOX7312,CC(O)COc1ccccc1,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted by a hydroxy group at position 1. It has a role as a Maillard reaction product.'}
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX766,CC(C)OC(=O)Nc1ccccc1,{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of cyclohex-1-ene-1-carboxylic 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 member of cyclohexanones.'}
+0.0,0.0,1.0,,,0.0,,,0.0,,,1.0,TOX26236,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a propan-2-ylidene group. It is a cyclic ketone, a beta-hydroxy ketone and an enoate ester.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6265,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,"{'generated_text': 'The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,{'generated_text': 'The molecule is a hydrate that is the tetrahydrate form of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(1-).'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3187,CNC1(c2ccccc2Cl)CCCCC1=O,"{'generated_text': 'The molecule is a member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes.'}"
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX12417,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX546,NC(=S)C(N)=S,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(1-).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26501,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-chloro-2-methoxybenzenesulfonic acid with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a sulfonamide, a member of monochlorobenzenes, a sulfonamide antibiotic 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,TOX14816,CNC(=O)/C=C(\C)OP(=O)(OC)OC,"{'generated_text': 'The molecule is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a dialkyl phosphate, an organophosphate insecticide, an alkenyl phosphate and a monocarboxylic acid amide.'}"
+0.0,0.0,,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX7608,CCNc1nc(Cl)nc(NC(C)(C)C)n1,"{'generated_text': 'The molecule is a member of the class of N-ethylureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5668,COC(=O)c1ccc(C)cc1,{'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.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5662,CC(=O)C=Cc1ccccc1,"{'generated_text': 'The molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a cyclohex-1-en-1-yl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1764,CC(O)CN,{'generated_text': 'The molecule is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone.'}
+0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25887,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is a conjugate base of a ceftazidime.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20540,COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-],"{'generated_text': 'The molecule is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. It is a conjugate base of a N(gamma)-nitro-L-arginine methyl ester(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,TOX28901,C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,{'generated_text': 'The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-hydroxyproline. It derives from a L-proline and a L-hydroxyproline.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,,1.0,TOX28909,CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC,"{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an etiocholanolone 3-glucuronide.'}"
+0.0,0.0,,,0.0,0.0,0.0,,0.0,,,0.0,TOX25082,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"{'generated_text': ""The molecule is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.""}"
+0.0,0.0,0.0,,0.0,0.0,,,,0.0,,,TOX25085,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl 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-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.'}"
+0.0,0.0,,,,0.0,0.0,,0.0,,1.0,1.0,TOX3545,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O,{'generated_text': 'The molecule is a cyanine dye and an organic anion. It has a role as a fluorochrome. It contains a pinacyanol cation.'}
+1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3540,CN(C)C(=O)Oc1ccc[n+](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.'}"
+0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7036,CC(C)(CO)CO,"{'generated_text': 'The molecule is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24428,CO[Si](CCCS)(OC)OC,"{'generated_text': 'The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organosilicon compound and a silyl ether. It derives from a hydride of a 1,2-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,TOX3724,O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a quaternary ammonium ion that is (S,S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a cyclohexyl group. It has a role as a plant metabolite. It is a quaternary ammonium ion, a cyclohexadienediol and an organic cation. It derives from a (S,S)-N-methylcanadine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24423,C[N+](C)=CCl,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-dimethylaminoethyl chloride.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24425,COC(=O)CCC(=O)O,"{'generated_text': 'The molecule is the methyl ester of 5-oxolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It derives from a 5-oxolevulinic acid.'}"
+0.0,,,,,0.0,,1.0,,,1.0,1.0,TOX419,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,{'generated_text': 'The molecule is an organotin compound that is 1-octyl-2-hydroxy-2-methylpropyl acetate substituted by a trimethylsilyl group at position 3. It is a tautomer of a 3-(trimethylsilyl)propyl acetate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26261,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,{'generated_text': 'The molecule is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.'}
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,TOX27248,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2,"{'generated_text': 'The molecule is a pyrrolopyridine that is hexahydropyrrolo[1,2-a]pyridine which is substituted at positions 2, 3, and 5 by cyclohexyl, methyl, and isobutyl groups, respectively (the 2R,3S diastereoisomer). It is a pyrrolopyridine and a dipeptide.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX20736,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2,"{'generated_text': 'The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a diterpenoid, a monocarboxylic acid, a spiro-epoxide and a cyclic acetal.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20739,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O,"{'generated_text': 'The molecule is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.'}"
+0.0,0.0,0.0,,0.0,0.0,,,0.0,,0.0,0.0,TOX28596,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,{'generated_text': 'The molecule is an organic sulfate salt obtained by combining equimolar amounts of cyclohexylsulfate and methylcarbamic acid. It has a role as a muscarinic antagonist and a parasympatholytic. It contains a cyclohexylsulfate(1-) and a cyclohexylsulfate.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24631,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,"{'generated_text': 'The molecule is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 1-methyl-5-oxo-1,2,3,4-tetrahydroisoquinoline. It has a role as a metabolite. It is a member of isoquinolines, a methyl ester, an acetate ester and a tetrahydroisoquinoline. It derives from a 1-methyl-5-oxo-1,2,3,4-tetrahydroisoquinoline.'}"
+,,,,,,,,,1.0,,,TOX31681,Nc1cc(C(F)(F)F)ccc1S,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a trifluoromethyl group. It is a member of triazoles, a hydracid and a one-carbon 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,TOX27818,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,"{'generated_text': 'The molecule is a carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a neuroprotective agent and a cholinergic drug. It is a carbamate ester and a tertiary amino compound. It is a conjugate base of a rivastigmine(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,TOX27811,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O,"{'generated_text': 'The molecule is the monohydrate form of tetrahydro-1H-pyran-7-ol. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tetrahydro-1H-pyran-7-ol.'}"
+0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,TOX700,N[C@@H](Cc1cnc[nH]1)C(=O)O,{'generated_text': 'The molecule is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.'}
+0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,1.0,1.0,,TOX707,NNc1nc(-c2ccccc2)cs1,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1,2,4-tetrazole.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18926,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,"{'generated_text': 'The molecule is a phthalate ester that is the bis(2-ethoxyethyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6652,CC(C)c1ccc(C(C)C)cc1,"{'generated_text': 'The molecule is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX835,COC(=O)NN,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an antinematodal drug and an agrochemical. It derives from a methylcarbamic 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,TOX26073,O=C(O)CNC(=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,TOX7525,CCCCC(CC)C(=O)[O-],{'generated_text': 'The molecule is a medium-chain fatty acid anion that is the conjugate base of 2-ethylhexanoic acid. It is a 2-ethylhexanoate and a medium-chain fatty acid anion. It is a conjugate base of a 2-ethylhexanoic acid.'}
+0.0,1.0,,,,,,,0.0,,,,TOX27381,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,{'generated_text': 'The molecule is a hydrobromide obtained by combining equimolar amounts of trametinib and hydrobromic acid. Used for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a trietinib.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27285,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2,{'generated_text': 'The molecule is a 1-(2-benzylpiperidin-4-yl)-5-(2-hydroxyethyl)-2-furoyl ethanol in which the chiral centre has S configuration. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.'}
+0.0,0.0,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2825,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-(4-methoxy-3-oxopropyl)piperidin-1-yl group at position 2 and by a (2-fluoro-4-oxopyridin-1(2H)-yl)ethyl group at position 5. It is a member of pyrrolidines, a N-alkylpiperidine, an organofluorine compound, an aromatic ether, a member of pyridines, a tertiary amino compound and a member of monofluorobenzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2822,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,"{'generated_text': 'The molecule is an oxo carboxylic acid that is the N-ethyl derivative of -7-hydroxy-7-methyl-1H-oxepino[4,3-b]chromene-3,11-dione. A synthetic musk used as a fragrance in cosmetics. It has a role as a metabolite. It is a member of chromones, a methyl ketone, an oxo carboxylic acid and a hemiaminal.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1902,BrCCCBr,{'generated_text': 'The molecule is a bromoalkane that is propane 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,,,TOX9776,CCCCCCCCCCCCCOS(=O)(=O)[O-],{'generated_text': 'The molecule is an organosulfate oxoanion resulting from the deprotonation of the sulfate group of 1-dodecyl-2-sulfopropyl sulfate. The major species at pH 7.3. It is a conjugate base of a 1-dodecyl-2-sulfopropyl sulfate.'}
+0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,"{'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.'}"
+1.0,1.0,,,1.0,1.0,,0.0,0.0,,,1.0,TOX26922,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,"{'generated_text': 'The molecule is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX16690,CC(C)COC(=O)CCCCC(=O)OCC(C)C,"{'generated_text': 'The molecule is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.'}"
+0.0,1.0,0.0,,,,1.0,0.0,1.0,0.0,1.0,,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,"{'generated_text': 'The molecule is a member of the class of tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX13754,C=CC(=O)NC(C)C,{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of acrylic acid with the amino group of 2-methylaniline. It is a monocarboxylic acid amide and a tertiary carboxamide. It derives from an acrylic acid.'}
+,,,,,,,0.0,,0.0,,,TOX23839,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the pyrrolidine ring is substituted with a methyl group at position 2 and a 1-hydroxycyclohexyl group at position 5. It has a role as a nicotinic acetylcholine receptor agonist, a neuroprotective agent and a vasodilator agent. It is a member of pyrrolidines, a tertiary amino compound and a primary alcohol.'}"
+0.0,0.0,0.0,,,0.0,,1.0,0.0,0.0,0.0,0.0,TOX5595,C=CC(=O)NCNC(=O)C=C,"{'generated_text': 'The molecule is a member of the class of acetamides that is the N-acryloyl derivative of hippuric acid. It has a role as a metabolite. It is a N-acylglycine, a member of acetamides and a secondary carboxamide. It derives from a N-acetyl-D-amino acid.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,"{'generated_text': 'The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a methoxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by a methyl group at position 5. It is a cyclic ketone, an enone and a methyl ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one methyl group. It is a member of cyclohexanols and a tertiary amino compound. It derives from a hydride of a triphenylmethane.'}
+0.0,,0.0,,,0.0,0.0,0.0,,1.0,1.0,1.0,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is an organosulfur heterocyclic compound and an organic heterobicyclic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,"{'generated_text': 'The molecule is a tertiary amine that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-(dimethylamino)phenyl 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 cyclohexanols, a tertiary amine 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,TOX4283,CCOCC(C)O,"{'generated_text': 'The molecule is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic 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,TOX583,C=CC(=O)OCC,{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by an oxo group at position 2. It has a role as a metabolite. It is a butenolide and a methyl ester.'}
+0.0,0.0,,,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX857,CNc1ncnc2[nH]cnc12,{'generated_text': 'The molecule is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX3088,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a 1-hydroxyethoxy group at position 2 and a methyl group at position 3 (the 2R,3S stereoisomer). It is isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide 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,TOX7504,C=C(C)C(=O)OCCN(C)C,"{'generated_text': 'The molecule is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1,"{'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(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-[(4-methoxybenzyl)(methyl)amino]methyl-2-methylpropane-1,3-diol(1+).'}"
+0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,TOX27362,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N,"{'generated_text': 'The molecule is an ethyl 2-(2,6-dimethylphenoxy)propanoate that has (1R,2S)-configuration. The drug esmolol is a racemate comprising equimolar amounts of (R,R)- and (S,S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S,S)-esmolol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2842,Cc1ncsc1CCCl,{'generated_text': 'The molecule is a monothiocarbamic ester that is the tautomer of thiocyclam. It is a tautomer 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,TOX6033,CCCCC(CC)COS(=O)(=O)[O-],"{'generated_text': 'The molecule is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.'}"
+0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5628,Cc1c(N)cccc1[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,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26908,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the carboxy group of 3,5-diiodo-L-tyrosine with the amino group of (2S)-1-(aminooxy)propan-2-ol. It is a dicarboxylic acid monoamide and an organoiodine compound. It derives from a 3,5-diiodo-L-tyrosine and a 3,3-diodo-L-tyrosine.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,1.0,0.0,1.0,0.0,1.0,TOX25849,Oc1c(Br)cc(Br)c2cccnc12,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying bromo and bromomethyl substituents at position 1. It is a member of cyclopropanes, an organobromine compound and an olefinic compound.'}"
+0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,0.0,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,"{'generated_text': 'The molecule is a member of the class of sulfamides that is N,N-diethylsulfuric diamide substituted by a 4-(diethylamino)butyl group at the nitrogen atom. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a sulfamide, a tertiary amino compound, a sulfonamide antibiotic and a tertiary carboxamide. It derives from a N,N-diethylsulfamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX4683,CCCCOC(=O)c1ccccc1N,"{'generated_text': 'The molecule is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-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,TOX7344,O=C1CCCCCCCCCCCN1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a tetradecyl group at position 2. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of (1,4,5,6-tetrahydro-2H-pyrrol-2-yl)acetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (1,4,5,6-tetrahydro-2H-pyrrol-2-yl)acetic acid.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25596,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O,{'generated_text': 'The molecule is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4991,ClC=CCl,"{'generated_text': 'The molecule is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX15592,CCCCCCCC/C=C/CCCOC(C)=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.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26739,NCCNC(=O)c1ccc(Cl)cn1,{'generated_text': 'The molecule is an amino acid amide amide in which N-(2-chloroethyl)glycine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26730,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, 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,TOX26736,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,{'generated_text': 'The molecule is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+).'}
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26224,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"{'generated_text': 'The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-alpha-D-galactosamine.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,{'generated_text': 'The molecule is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate 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,TOX27177,Cc1ccc(-c2ccccc2)cc1,{'generated_text': 'The molecule is an alkane that is cyclohexane carrying a methyl group at positions 1 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic 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,TOX28888,O=P([O-])([O-])OC(CO)CO,"{'generated_text': 'The molecule is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-).'}"
+0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,,0.0,TOX28775,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a tertiary amino compound that is the benzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an ether. It contains a benzhydryl ether.'}"
+0.0,0.0,1.0,,,0.0,,,0.0,0.0,0.0,0.0,TOX28772,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine in which one of the hydrogens attached to the nitrogen is replaced by a 1-benzyl-1H-indazol-3-yl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a member of indazoles, a tertiary amino compound and a member of 1-benzodioxoles. It derives from a hydride of a dibenzo[a,4-benzodioxine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5010,OC(CCl)CCl,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX24508,Cl[Ba]Cl,"{'generated_text': 'The molecule is an inorganic chloride salt with formula BCCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, a food colouring and a histological dye. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX74,NCC1(CC(=O)O)CCCCC1,{'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,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3317,CN1CCN2c3ccccc3Cc3ccccc3C2C1,"{'generated_text': 'The molecule is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.'}"
+,,,,,,,0.0,,0.0,,,TOX3315,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,{'generated_text': 'The molecule is an optically active form of tetrahydrofuran having (S)-configuration. It is a tetrahydrofuran and a gamma-lactone. It is an enantiomer of a (R)-tetrahydrofuran.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3310,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,"{'generated_text': 'The molecule is an iodoamino acid that is the N-acetyl derivative of hexahydroisoquinoline. It is a hexahydroisoquinoline, a N-acetyl-D-hexosamine and a tertiary carboxamide. It derives from a hexahydroisoquinoline.'}"
+0.0,0.0,,,,0.0,0.0,0.0,0.0,,,0.0,TOX7567,CC(C)(CCl)C(=O)Cl,{'generated_text': 'The molecule is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX308,ClCc1ccccn1,{'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 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,TOX309,ClCc1cccnc1,"{'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,TOX27618,CC1CCC(=O)O1,{'generated_text': 'The molecule is an 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,TOX2861,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic having [(2R)-2-amino-2-cyclohexyl]sulfanylmethyl and [(2R)-2-amino-2-cyclohexyl]acetamido side-groups located at positions 3 and 7 respectively. It is a cephalosporin and a beta-lactam antibiotic 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,TOX2868,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,"{'generated_text': 'The molecule is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by a [6-(methylsulfonyl)-8-chloro-6-(methylsulfonyl)-1,2,3,4-tetrahydropyrimidin-2-yl]nitrilo group at position 6. It is a sulfonamide, a member of benzamides, a member of monochlorobenzenes, a sulfonamide and a member of cyclopropanes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX26696,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a muscle relaxant and an antiemetic. It contains a dantrolene sodium (anhydrous).'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26695,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-methoxyphenyl)ethyl group at the 1-position as well as N-methylpiperidin-4-yl and 3-(cyclopropylamino)propyl 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 monocarboxylic acid, an aromatic ether, a tertiary amino compound, a member of cyclopropanes and an olefinic compound. It is a conjugate base of a pipamperone(2+).'}"
+,,,,,,,0.0,,0.0,,,TOX667,NCC(=O)O,{'generated_text': 'The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24996,CC1CC(=O)CC(C)(C)C1,"{'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.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1258,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,"{'generated_text': 'The molecule is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(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,TOX1255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a tert-butyl group at position 1. It is a member of ethanolamines, a tertiary amino compound, a primary alcohol 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,TOX1789,NC(=O)c1ccccc1N,{'generated_text': 'The molecule is a urea that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.'}
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,TOX3742,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,"{'generated_text': 'The molecule is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a cyclic ketone, an epoxide and a member of guaiacols.'}"
+1.0,,0.0,,,0.0,0.0,,0.0,,1.0,0.0,TOX26659,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)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 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,TOX22477,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is carbamothioic S-acid substituted by two methyl groups at the nitrogen atom and a 2-(1,3-benzothiazol-2-yl)ethyl group at position 2. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of benzothiazoles, a monothiocarbamic ester and a tertiary amino compound.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,,,0.0,0.0,,0.0,TOX26207,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O,"{'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 2-fluoroethyl groups, respectively, and in which the hydrogen attached to the nitrogen is replaced by a 2-(2-carboxyethyl)ethyl group. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of pyrrolidin-2-ones and a monocarboxylic acid.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26206,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-methylpropyl)piperazin-1-yl group at the nitrogen atom. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of morpholines, a N-alkylpiperazine and a N-arylpiperazine. It derives from a morpholine.'}"
+0.0,0.0,0.0,,,0.0,,,0.0,,,0.0,TOX26751,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,"{'generated_text': ""The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of (2S,3S,4aS,7R,8aS)-3-hydroxy-4,7-dimethyl-1-oxo-7-(3-sulfanylpropanoyl)-1,2,3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl ester. It is a conjugate acid of a S-(2S,3S,4aS,7R,8aS)-3-hydroxy-4,7-dimethyl-1-oxo-7,8-dihydronaphthalen-2-yl]propanoate.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,"{'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 methyl group, and one of the hydrogens attached to the other nitrogen is replaced by a 3-methyl-2-(trimethylammonio)propyl group. It is a metabolite of the herbicide thiocyclam. It has a role as a marine xenobiotic metabolite. It is a member of ureas, a member of benzenes and a member of ureas.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21460,O=C(O)c1cccc(C(F)(F)F)c1,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexanone substituted by a trifluoromethyl group at position 4, a hydroxy group at position 2 and an oxo group at position 6. It is a cyclohexanone, a ketone and a member of (trifluoromethyl)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,TOX7122,COC(OC)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,TOX27159,Cc1ccc(OC(=O)CC(C)C)cc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of 2-methylbutan-1-ol with ascarylopyranose. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol and a ascarylopyranose.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27157,CCCC(=O)C(CC)Sc1ccoc1C,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is hexane-2,6-dione substituted by a methyl group at position 4 and a propyl group at position 3. It has a role as a metabolite. It is an organosulfur heterocyclic compound and a cycloalkane.'}"
+,,,,,,,0.0,,0.0,,,TOX31564,COc1cc(/C=C/C(N)=O)cc(OC)c1OC,"{'generated_text': 'The molecule is a member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-methoxyethyl and nitro groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is a nitrofuran antibiotic, a C-nitro compound, a primary carboxamide and a member of acrylamides.'}"
+,,,,,,,0.0,,0.0,,,TOX31562,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,"{'generated_text': 'The molecule is a triazolotriazol that is [1,2,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3,4]triazolo[3,4-b][1,3]triazolo[3,4-b][1,3]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo[3,4-b][1,4]triazolo]chromene.'}"
+,,,,,,,0.0,,0.0,,,TOX31628,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,"{'generated_text': 'The molecule is a member of the class of isoquinolines that is 3,4-dihydroisoquinoline substituted at position 2 by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent. It is a member of isoquinolines, a member of pyrrolidines, a member of pyridines 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,TOX2975,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX1442,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,{'generated_text': 'The molecule is the glycoside that is the ethyl ester of glycerol. It has a role as an antioxidant and a chelator. It is a glycoside and a glycerol derivative.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,,TOX28578,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,"{'generated_text': 'The molecule is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isoprenoid group, while the other has been substituted by a heptyl group. The resulting formula has been used in investigations on the binding affinity of sulfide to CD1d. It has a role as an epitope. It is a sulfamide and a tertiary amino compound. It derives from a sulfamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25128,COc1ccc(C(=O)N2CCCC2=O)cc1,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted by a methoxy group at position 5 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of pyrrolidin-2-ones and a monomethoxybenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25127,C=CCc1ccccc1OCC(O)CNC(C)C,"{'generated_text': 'The molecule is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a secondary amino compound, an acetylenic compound and a secondary carboxamide.'}"
+1.0,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,"{'generated_text': 'The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28752,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,"{'generated_text': 'The molecule is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-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,TOX7133,CCOP(=S)(S)OCC,"{'generated_text': 'The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid.'}"
+0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX893,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,"{'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.""}"
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4662,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"{'generated_text': 'The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a primary alcohol.'}"
+,,,,,,,0.0,,0.0,,,TOX23848,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,{'generated_text': 'The molecule is an oxoalkane that is hexane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and an oxoalkane. 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,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO,"{'generated_text': 'The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a hexadecanoic 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,TOX27093,CCCCCC#CC(=O)OC,"{'generated_text': 'The molecule is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty 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,TOX1056,O=NN1CCOCC1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(morpholin-4-yl)ethyl group at position 1. It is a member of morpholines, a member of pyrazoles and a tertiary amino compound.'}"
+0.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17715,COC(OC)(C(=O)c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is an enoate ester that is the methyl ester of (1,2-phenylenedicarbamoyl)biscarbamic acid. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is an enoate ester, an enone, a methyl ester and a beta-diketone. It derives from a 1,2-phenylenedicarbamoyl)biscarbamic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX9688,[Fe+2],"{'generated_text': 'The molecule is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3109,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,{'generated_text': 'The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. 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,TOX15620,CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,"{'generated_text': 'The molecule is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX14972,Cc1ccc(C(C)C)c(O)c1,{'generated_text': 'The molecule is a p-menthane monoterpenoid that is cyclohexan-1-ol substituted by methyl groups at positions 2 and 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX29275,CCC(C)(C)CC,{'generated_text': 'The molecule is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. 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,TOX29278,BrCCOc1ccccc1,"{'generated_text': 'The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptyl 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,,,1.0,,,1.0,1.0,TOX27132,CSCCCN=C=S,"{'generated_text': 'The molecule is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfanyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.'}"
+,,,,,,,,,1.0,,,TOX31542,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O,{'generated_text': 'The molecule is a pyrazole acaricide and a member of rhodamines. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a rhodamine 110.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,TOX5421,O=C(NO)c1ccccc1,{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of isoxalic acid with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a hydroxamic acid and an organic hydroxy compound. It derives from an isoxalic acid.'}
+0.0,,0.0,,0.0,,,1.0,0.0,,0.0,,TOX4616,Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1,"{'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.'}"
+,,,,,,,0.0,,0.0,,,TOX31602,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-dimethylpyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a 3-chloro-4-methylpiperazin-1-yl group. A fungicide used to control 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 a member of pyrrolidin-2-ones, a N-alkylpiperazine, a N-arylpiperazine 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,TOX5763,O=[N+]([O-])c1ccccc1CCO,"{'generated_text': ""The molecule is a pyridinium salt 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. It is a quaternary ammonium salt and a pyridinium salt. It contains a brilliant green(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,TOX1426,NC(N)=O,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25812,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,{'generated_text': 'The molecule is a tripeptide composed of methoxyphenylalanine and two piperazine units joined by peptide linkages. 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,TOX24765,CC(=O)OCC=Cc1ccccc1,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has a role as a fragrance, a metabolite and an insecticide. It derives from a cinnamyl 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,TOX1841,CNc1ccccc1,{'generated_text': 'The molecule is a tertiary amine that is ethanolamine having a methyl substituent at the 1-position. 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,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX349,COc1ccc(N)c(C)c1,{'generated_text': 'The molecule is a member of the class of pyridines that is the N-methyl derivative of pyridine. It has a role as a metabolite. It is a member of pyridines 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,TOX8663,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,"{'generated_text': 'The molecule is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,TOX5279,C=C(C#N)C(=O)OCC,"{'generated_text': 'The molecule is a methyl ester that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a methylene group. It is a methyl ester and a nitrile. It derives from an acrylic acid.'}"
+0.0,,1.0,,,0.0,,,0.0,,,1.0,TOX27304,NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione which is substituted at positions 3, 5, and 6 by methyl, 2,4-dichlorophenyl, and (2-oxo-2-fluorophenyl)sulfanyl groups, respectively. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally toxic weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of oxazolidinones, a dichlorobenzene, an enamide, a member of monofluorobenzenes and a tertiary carboxamide.'}"
+,,,,,,,,,0.0,,,TOX20652,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4,"{'generated_text': 'The molecule is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin.'}"
+0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,,,TOX26439,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,"{'generated_text': 'The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,,1.0,,0.0,0.0,1.0,TOX26437,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,"{'generated_text': ""The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of 6-chloro-L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a 6-chloro-L-seryl-AMP(1+).""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX26430,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,"{'generated_text': 'The molecule is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a carbapenem-3-carboxylate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26054,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,"{'generated_text': 'The molecule is a polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is a polyprenylbenzoquinone and a member of 1,4-benzoquinones.'}"
+0.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,1.0,1.0,TOX1219,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"{'generated_text': 'The molecule is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7321,O=S(=O)([O-])c1ccc(O)cc1,{'generated_text': 'The molecule is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2741,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,"{'generated_text': 'The molecule is a urea that consists of 1-butylurea having a 4-carbamoylmethyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas 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,TOX25687,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2 and a methoxy group at position 5 (the 2R,5S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of oxolanes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+,,,,,,,,,0.0,,,TOX25681,C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1,{'generated_text': 'The molecule is a tertiary amine consisting of a methyl group attached to the nitrogen of a tertiary amino group. It is a tertiary amine and a member of acridines.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25682,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a cyano group. It is a thiocarbonyl compound and a member of guanidines.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25688,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-(pyrrolidin-1-yl)pyrrolidine which is substituted by a pyrrolidin-1-yl group at position 2 and by a (1H-pyrrolidin-1-yl)methyl group at position 5. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrrolidines, a N-sulfonylpyrrolidine and a member of pyrrolidines.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX646,c1ccoc1,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a methyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.'}"
+1.0,0.0,1.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX2562,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-4-yl group, fluorine and a methyl group, respectively. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a member of pyridines, a member of monofluorobenzenes 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,TOX5240,C=CC1CO1,{'generated_text': 'The molecule is a member of the class of furans that is furan substituted by a 2-hydroxyethyl group at position 2. It has a role as a metabolite. It is a member of furans and a member of phenols.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX6536,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,{'generated_text': 'The molecule is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX25355,CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O,"{'generated_text': 'The molecule is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21425,CCC/C=C/C=O,"{'generated_text': 'The molecule is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.'}"
+0.0,,,,0.0,,,,1.0,,,1.0,TOX21422,Cc1cc(=O)oc2cc(N(C)C)ccc12,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is a member of oxazolidines and a tertiary amino compound.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27444,Cc1ccc2c(c1)CCCN2,{'generated_text': 'The molecule is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27113,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21,"{'generated_text': 'The molecule is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX28822,CN(C)CCc1c[nH]c2ccccc12,"{'generated_text': 'The molecule is a tertiary amine that is N,N-dimethyltryptamine in which the hydrogen attached to the primary amino group has been replaced by a methyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tryptamine and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a 2-chloro-3-(dimethylamino)propyl group at position 4 and a 2-(dimethylamino)propyl group at position 5. It is a member of morpholines, a tertiary amino compound, a member of monochlorobenzenes 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,TOX25166,CCN(CC)CC(=O)Nc1c(C)cccc1C,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of N,N-diethylglycine with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a tertiary amino compound. It derives from a N,N-diethylglycine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28797,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,"{'generated_text': 'The molecule is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX2172,CNC(=O)Oc1ccc(N(C)C)c(C)c1,"{'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.""}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24747,CCCCNP(N)(N)=S,"{'generated_text': 'The molecule is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a thiol and a propyl substituent at position 3. It has a role as a metabolite.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX18855,Fc1cccc(Cl)c1CCl,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a chloro substituent at position 1. It has a role as a metabolite. It is a member of cyclopropanes, a chloroalkane 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,TOX26630,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1,"{'generated_text': 'The molecule is a member of the class of tetrapeptides with formula C22H24N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tetrapeptide, a member of phenols, a member of tetramic acids and a tertiary amino compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26186,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(4-fluorophenyl)propyl group at the nitrogen atom. It has a role as a local anaesthetic. It is a member of morpholines and an organofluorine compound.'}
+0.0,1.0,0.0,0.0,,1.0,,,1.0,1.0,0.0,1.0,TOX27325,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1,"{'generated_text': 'The molecule is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.'}"
+0.0,,,,,0.0,,,,,1.0,,TOX27320,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,"{'generated_text': 'The molecule is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-aminoethyl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor 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,TOX24490,COC(=O)c1sccc1S(N)(=O)=O,"{'generated_text': 'The molecule is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.'}"
+0.0,0.0,0.0,0.0,1.0,,,0.0,1.0,0.0,,1.0,TOX28492,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br,"{'generated_text': 'The molecule is a sulfonamide that is a 3-bromo-2-(methylsulfonyl)indan-1-yl ether of sulfuric acid. 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 hydroxymethyltransferase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a sulfonamide, a member of bromobenzenes, an enol 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,TOX24356,OCCNCc1ccccc1,{'generated_text': 'The molecule is a secondary amino compound that is tetrahydropyridine substituted at position 3 by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an ether. It derives from a hydride of a pyridine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2543,CC(=O)Nc1ccccc1,{'generated_text': 'The molecule is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine 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,TOX5269,CCNc1cc(O)ccc1C,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-ethyl-1,3-oxazol-2-yl group at the nitrogen atom. It is an aromatic amide and a member of morpholines. It derives from a morpholine.'}"
+0.0,,,,,0.0,,,,1.0,,0.0,TOX624,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],{'generated_text': 'The molecule is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic 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,TOX627,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.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,TOX12578,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=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 agrochemical and an acaricide. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12579,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the hydroxy group of pentanol. It is an aromatic ether, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It derives from a pentan-1-ol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX12577,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is a cyclopropanecarboxylate ester, an organofluorine compound 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,TOX6514,O=C1NC(=O)c2ccccc21,{'generated_text': 'The molecule is the simplest member of the class of quinolines that consists of a benzene ring bearing a single oxo substituent. 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,TOX194,OB(O)O,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3632,O=C(O)[C@H](O)[C@@H](O)C(=O)O,{'generated_text': 'The molecule is the ketoaldonic acid resulting from the formal oxidation of the hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid to the corresponding aldehyde. It is a ketoaldonic acid and an aldehyde. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX3149,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,{'generated_text': 'The molecule is a member of the class of ureas that is 1-methylurea substituted by a tert-butylamino group at position 3. It is a N-acylurea and a member of phenylureas.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX23761,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,"{'generated_text': 'The molecule is a nitro compound obtained by the formal condensation of the two carbonyl groups of nitrobenzene with the primary amino groups of two molecules of aminoguanidine. It has a role as an explosive. It is a nitro compound, a member of benzenes and a substituted aniline. It derives from a nitrobenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX23763,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,"{'generated_text': 'The molecule is a tetrapeptide composed of L-asparagine, L-proline and two L-histidine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-histidine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21405,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,{'generated_text': 'The molecule is a C-nitro compound that is urea in which one of the nitrogens is substituted by a nitro group. It is a C-nitro compound and a member of ureas.'}
+1.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27463,O=C1CC2CC1C1CCCC21,{'generated_text': 'The molecule is a carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is a polycyclic olefin and a carbobicyclic compound.'}
+,,,,,,,0.0,,0.0,,,TOX31586,Cc1[nH]cnc1-c1ccc(Cl)cc1,"{'generated_text': 'The molecule is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-1-pyrroline-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid.'}"
+0.0,0.0,0.0,,,0.0,,,0.0,,,,TOX26843,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, a cyclic ether, a primary alcohol 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,TOX1547,CC(=O)CCl,"{'generated_text': 'The molecule is a chloroacetamide 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 chloroacetamide and a member of acetamides. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a 2-chloroacetylalkane-alpha,omega-diamine(1+).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26846,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (-)-voacangine with methanol. It is a methyl ester, a ketone, a tertiary amino compound, a tertiary amino compound, an organic heteropentacyclic compound and a cyclic acetal. It derives from a (-)-voacangine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1395,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],"{'generated_text': 'The molecule is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1396,CN1C(=O)OC(C)(C)C1=O,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione substituted by a tert-butyl group at position 5. It is a biomarker of oxidative stress. It has a role as a biomarker and a human 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,TOX24727,CN(C1CCCCC1)C1CCCCC1,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethylcyclohexane bearing a cyclohexyl substituent at position 1. It has a role as a plant metabolite and a volatile oil component. It is a tertiary amine and a member of cyclohexanols.'}"
+0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX6701,Cc1ccc(S(=O)(=O)O)cc1,"{'generated_text': 'The molecule is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285°C) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.'}"
+1.0,0.0,0.0,,,0.0,0.0,1.0,0.0,0.0,,0.0,TOX26470,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the methyl ester of [2-(diethylamino)ethyl](methyl)carbamic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester, a tertiary amino compound, a member of benzenes and an oxime O-ether. It derives from a 2-diethylaminoethanol.'}"
+,,,,,,,0.0,,0.0,,,TOX26474,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,"{'generated_text': 'The molecule is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,1.0,,0.0,TOX4624,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)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 3-(p-hydroxyphenyl)propyl group.'}"
+,,,,,,,0.0,,0.0,,,TOX31449,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid with the amino group of (1-[(5-nitro-2-furyl)methyl]ethylamine. It has a role as an epitope. It is a member of benzamides, a sulfonamide, a member of furans and a monomethoxybenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20614,CC(=O)C(=O)[O-],"{'generated_text': 'The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It derives from a propionate. It is a conjugate base of a pyruvic acid.'}"
+0.0,0.0,0.0,,,0.0,,,0.0,,1.0,1.0,TOX28610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,TOX28613,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,"{'generated_text': 'The molecule is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-(2-hydroxyethyl)piperazin-1-yl group at position 4 and by a pyrimidin-4-yl group at position 5. It is an antihypertensive agent used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a pyrazolopyridine, a member of piperazines, a N-arylpiperazine and a primary 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,TOX604,C1CC2OC2CC1C1CO1,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide.'}"
+0.0,0.0,0.0,,,,0.0,1.0,0.0,0.0,,0.0,TOX12550,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,"{'generated_text': ""The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a carbamate ester, an enoate ester, an enol 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,TOX25461,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,"{'generated_text': 'The molecule is a dicarboximide that is hexanoic acid substituted by a acetylamino group at position 2 and a 2-methylpropanoyl group at position 3. It is a dicarboximide, a secondary amino compound and an acetamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3616,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3615,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a 2-aminoethyl group attached to the sulfur atom and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3612,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine with an oxo substituent at position 5 and a sulfamoyl group at position 2 respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a sulfonamide, a member of pyrazines and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3613,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,"{'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,TOX23709,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,"{'generated_text': 'The molecule is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by a hydroxy group at position 3. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, a steroid alkaloid, a 2alpha-hydroxy steroid and an ergostanoid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26287,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,{'generated_text': 'The molecule is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.'}
+0.0,,,1.0,,,,,,,1.0,,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,{'generated_text': 'The molecule is a tetrabutylammonium ion that is the conjugate acid of tetrabutylammonium; major species at pH 7.3. It is a conjugate acid of a tetrabutylammonium.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22151,COC(=O)/C=C/c1ccccc1,"{'generated_text': 'The molecule is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of cyclopropanes and a methyl ester. It derives from a trans-3-coumaric acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX20134,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,"{'generated_text': 'The molecule is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14300,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,"{'generated_text': 'The molecule is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,TOX28864,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)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,TOX1374,BrC(Br)Br,"{'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.'}"
+1.0,0.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1371,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,"{'generated_text': 'The molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.'}"
+0.0,0.0,0.0,1.0,,,,1.0,,0.0,,0.0,TOX28132,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,"{'generated_text': 'The molecule is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol.'}"
+1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3260,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,"{'generated_text': 'The molecule is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.'}"
+0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,TOX156,N#CSCc1ccccc1,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of thiocyclam, arising from protonation of the thiol group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid 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,TOX29370,c1cnccn1,{'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.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX29372,O=c1[nH]cnc2ccccc12,{'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.'}
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,,0.0,TOX29376,O=c1cccccc1O,"{'generated_text': 'The molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.'}"
+,,,,,,,,,0.0,,,TOX31462,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-1-naphthylamine with the alcoholic hydroxy group of (2,4-dimethylmorpholin-4-yl)acetic acid. It has a role as an antibacterial agent. It is a sulfonamide, a member of morpholines, an organochlorine compound, a member of naphthalenes and a sulfone. It derives from a morpholine.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29097,CCCC[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 organic bromide salt and a quaternary ammonium salt.'}"
+,,,,,,,0.0,,0.0,,,TOX31467,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,"{'generated_text': 'The molecule is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a ethoxy group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-ethoxyphenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a tertiary amino compound.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX20635,c1ccc(-c2ccccn2)nc1,{'generated_text': 'The molecule is a primary aliphatic amine that is cyclohexan-1-amine substituted by a methyl group at position 2 and a methylidene group at position 3. It has a role as a plant metabolite and a bacterial metabolite. It is a primary aliphatic amine and a cyclic amine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX21615,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of thioguanidine, arising from protonation of the guanidino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thioguanidine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24131,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-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 substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.'}"
+0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,1.0,0.0,TOX5431,Oc1cccc(Nc2ccccc2)c1,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a methyl group at position 1. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5863,CCOc1ccccc1N,"{'generated_text': 'The molecule is a primary amino compound that is ethanolamine having a 2-aminoethyl group attached to the nitrogen. It has a role as a human metabolite. It is a primary amino compound, a member of ethanolamines and a monocarboxylic acid amide. It derives from an ethanolamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX25669,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,"{'generated_text': 'The molecule is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has a role as a TRPV1 agonist. It is a fatty amide, a secondary carboxamide and a member of catechols. It derives from a dopamine and an oleic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX2588,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,{'generated_text': 'The molecule is a dipeptide composed of L-glutamic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-histidine.'}
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX14518,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,"{'generated_text': 'The molecule is a carbamate ester that is ethyl ester of N-(1-acetoxyethyl)carbamic acid. A fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an antifungal agrochemical. It is a carbamate ester, an ethyl ester 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,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2,3,4,5-tetrahydro-1H-thieno[3,2-b]thiazine-1-carboxamide substituted by a propyl and a methyl group at position 2 and a (2-ethyl-6-methylhepta-1,3-dien-1-yl)amino group at position 5. It is an enamine, an organosulfur heterocyclic compound, a tertiary amino compound, a methyl ester 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,TOX1215,NC(=O)c1cnccn1,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-aminocyclopropanecarboxylic acid with the primary amino group of N-(1-aminocyclopropyl)acetamide. It is an acetamide, a member of pyrroles and a primary amino compound. It derives from a sarcosine.'}"
+0.0,0.0,,0.0,,0.0,0.0,,0.0,0.0,,0.0,TOX26801,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(1-methylpyrrolidin-1-ium-1-yl)propyl group. It is a member of triazoles, a tertiary amino compound, a member of pyrrolidines and a monocarboxylic acid amide.'}"
+,,0.0,,1.0,0.0,1.0,,,,,1.0,TOX26808,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312,"{'generated_text': 'The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a gamma-lactone 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,TOX20154,C=C(C)C(=O)NCCCN(C)C,{'generated_text': 'The molecule is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-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,TOX20152,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"{'generated_text': ""The molecule is a monosaccharide derivative that is (+)-catechin substituted by a beta-D-glucopyranosyloxy group at position 4'. It is a beta-D-glucoside and a monosaccharide derivative. It derives from a (+)-catechin.""}"
+0.0,0.0,0.0,,,0.0,,,0.0,0.0,,0.0,TOX28846,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-diol in which the hydrogens at position 2 are substituted by a methyl and a 2-methylbutan-2-yl group (the R,R stereoisomer). It has a role as an insect repellent. It is a cyclohexanone and an acetate ester.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX28849,CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O,{'generated_text': 'The molecule is a hydrate that is the monohydrate of cis-heme d hydroxychlorin gamma-spirolactone. It is a hydrate and a gamma-lactone. It contains a cis-heme d hydroxychlorin gamma-spirolactone.'}
+0.0,0.0,1.0,,,,0.0,1.0,1.0,0.0,1.0,0.0,TOX1138,Nc1ccc(N)cc1,{'generated_text': 'The molecule is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,,0.0,TOX2592,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 1-[4-(diethylamino)ethoxy]ethyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone 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,TOX12077,O=[Se]([O-])[O-],{'generated_text': 'The molecule is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate.'}
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide 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,TOX4664,CCCC=NO,{'generated_text': 'The molecule is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine.'}
+0.0,,0.0,,,0.0,,,0.0,0.0,,0.0,TOX28887,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 2,3,3a,12a-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is an organic heterotetracyclic compound, an organochlorine compound, a cyclic ether and a tertiary amino compound.'}"
+,0.0,,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX29330,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,"{'generated_text': 'The molecule is a C-nitro compound that is the N-oxido derivative of thiocyclam. It has a role as an antibacterial drug. It is a sulfonamide, a C-nitro compound and a member of thiocyclams. It derives from a thiocyclam.'}"
+0.0,0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX4235,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,"{'generated_text': 'The molecule is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional cyclopropyl substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.'}"
+0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX933,NNC(=O)c1cccnc1,"{'generated_text': 'The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. 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,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O,{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-hydroxyethyl group. It has a role as a human metabolite. It is a member of imidazoles and a secondary alcohol. It derives from a hydride of a 1H-imidazole.'}
+,,,,,,,0.0,,0.0,,,TOX25933,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 6,7-dihydro-2H,6H-pyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is isolated from the culture broth of the fungus Penicillium funicola and acts as an inhibitor of the enzyme chymase-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as an antimicrobial agent, an EC 2.7.11.12 (chymase) inhibitor and a Penicillium metabolite. It is an organic heterobicyclic compound, a member of imidazoles and an imidazole fungicide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1904,CCCCN,{'generated_text': 'The molecule is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial 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,TOX6067,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a methyl substituent on the sulfonamide nitrogen. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a sulfonamide antibiotic and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,0.0,1.0,0.0,,0.0,TOX7888,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by a methyl group at position 2 and a 1-methyl-2-(p-methylphenyl)ethyl group at position 5. It has a role as a metabolite. It is a member of cyclohexenones 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,TOX5481,CC(C)S,{'generated_text': 'The molecule is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.'}
+1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26829,OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"{'generated_text': 'The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14.'}"
+,,,,,,,0.0,,0.0,,,TOX26828,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,{'generated_text': 'The molecule is an organic nitrogen anion that is the conjugate base of oxidized dihydropyridine. It is a conjugate base of an oxidized dihydropyridine.'}
+,,,,,,,1.0,,0.0,,,TOX26823,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,"{'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 Delta(1)-progesterone.'}"
+0.0,0.0,0.0,,0.0,0.0,,,,,1.0,0.0,TOX26354,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,"{'generated_text': 'The molecule is a pyrrolidinone derivative that is a seven-membered macrocyclic lactone containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrocyclic lactone and a pyrrolidinone.'}"
+,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27196,CC1CCc2nccnc21,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6535,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,{'generated_text': 'The molecule is a sulfonic acid that is furan-3-carboxylic acid substituted by a sulfo group at position 4. It is a metabolite of the agrochemical furofuran. It has a role as a marine xenobiotic metabolite. It is a sulfonic acid and a furoic acid.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,,0.0,,TOX24214,C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21,"{'generated_text': 'The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25357,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,"{'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 cyclohexyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.'}"
+,,,,,,,,,0.0,,,TOX2683,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,"{'generated_text': 'The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX9815,CCCC(CC)CCCCCCCN,{'generated_text': 'The molecule is a primary aliphatic amine that is undecane carrying a methyl substituent at position 10. It has a role as a plant metabolite. It derives from a hydride of an undecane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,TOX5300,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,{'generated_text': 'The molecule is a phosphate ester that is the ethyl ester of phosphoric acid. Used as an ester in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent.'}
+1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,1.0,,TOX28590,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of lithodeoxycholic acid with the hydroxy group of cholest-5-en. It has a role as a human metabolite. It is a cholestanoid, a carboxylic ester and a steroid ester. It derives from a lithodeoxycholic acid.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26102,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,{'generated_text': 'The molecule is an indolyl carbohydrate that is the alpha-D-galactosyl derivative of L-serine. It is an indolyl carbohydrate and a D-galactosyl ester. It derives from a L-serine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX29333,C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C,"{'generated_text': 'The molecule is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26108,CC(=O)NC(=O)c1ccccc1O,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone in which the hydrogens at positions 2 and 4 are replaced by hydroxy groups. It is a cyclic ketone and a secondary alpha-hydroxy ketone.'}
+,,,,,,,0.0,,0.0,,,TOX31425,CC(C)NC(=O)c1ccc(C=O)cc1,{'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,,,TOX31424,CCCCOCCOC(=O)c1cccnc1,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-ethoxyethanol with the hydroxy group of pentanol. It has a role as a metabolite. It is a carboxylic ester and an ether. It derives from a pentan-1-ol.'}
+0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,1.0,0.0,TOX21653,COC(=O)c1c(C)cc(O)c(C)c1O,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic 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,TOX27769,NCCc1cc[nH]n1,"{'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,TOX27765,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,"{'generated_text': 'The molecule is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25624,OCC(O)CN1CCN(c2ccccc2)CC1,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine substituted by a 2-hydroxyethyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.'}"
+0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,1.0,1.0,TOX3411,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,"{'generated_text': 'The molecule is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trimethyl-5-oxocyclohexa-1,5-dien-1-yl)-4-(acetylamino)phloroglucinol(1-).'}"
+,,,,,,,0.0,,0.0,,,TOX3414,NCCC(O)(P(=O)(O)O)P(=O)(O)O,"{'generated_text': 'The molecule is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1754,CC1(C)NC(=O)NC1=O,{'generated_text': 'The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24680,NCCCN(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.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX1671,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 chloroacetic acid with the amnio group of trichloroacetic acid. It is a member of acetamides and a dichlorobenzene. It derives from a chloroacetic acid.'}
+0.0,0.0,0.0,,,,,,0.0,0.0,1.0,0.0,TOX1679,CC(=O)C(Cl)(Cl)Cl,{'generated_text': 'The molecule is an alpha-chloroketone that is acetone in which all the methyl hydrogens are replaced by chloro groups. It is an alpha-chloroketone and a methyl ketone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4500,Nc1cc(S(=O)(=O)O)ccc1O,"{'generated_text': 'The molecule is the simplest member of the class of hydroxylamines that is L-alanine in which one of the methyl hydrogens is replaced by a sulfo group. It is a hydroxylamine, a L-alanine derivative, a non-proteinogenic alpha-amino acid and a sulfoamino acid. It is a tautomer of a N-sulfo-L-alanine zwitterion.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7262,c1ccncc1,{'generated_text': 'The molecule is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by a methyl and a cyclopropyl group respectively. It is an enol and an alicyclic compound.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,1.0,,TOX24536,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,{'generated_text': 'The molecule is a cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is a bridged compound and a cyclic terpene ketone.'}
+1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26599,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,"{'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 methyl, carboxy, fluorine, and 4-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.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26597,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,"{'generated_text': 'The molecule is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.'}"
+0.0,0.0,1.0,,1.0,0.0,,,0.0,0.0,0.0,0.0,TOX24412,CC1CN(c2ccccc2)NC1=O,{'generated_text': 'The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24948,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],"{'generated_text': 'The molecule is a benzoate ester that is the methyl ester of 4-nitrobenzoic acid. It is a benzoate ester, a C-nitro compound and a methyl ester.'}"
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX28999,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.'}"
+0.0,0.0,0.0,,,0.0,0.0,1.0,,1.0,,1.0,TOX24940,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,"{'generated_text': 'The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of cyclohexane-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX28990,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-ethylpiperidine in which a hydrogen attached to one of the nitrogens is replaced by a methyl group, and a hydrogen attached to the other nitrogen is replaced by a 2-(dimethylamino)ethyl group. It is a member of piperidines, a tertiary amino compound, a sulfonamide and a member of methylpiperidines.'}"
+0.0,,1.0,1.0,,,,1.0,0.0,1.0,,,TOX9871,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,"{'generated_text': 'The molecule is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a (1,2,3,4-tetrahydropyridin-1(2H)-yl) group. It is a tertiary alcohol, a member of phenylethanolamines and a member of pyridines.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX2409,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,"{'generated_text': 'The molecule is an arenesulfonic acid that is furan-3-sulfonic acid carrying a 1,3-benzodioxol-5-yl group at position 4. It has a role as a nematode metabolite. It is a benzodioxine, a sulfonic acid and an arenesulfonic acid.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,0.0,,0.0,TOX2406,O=C(c1ccccc1)c1ccc(O)cc1O,{'generated_text': 'The molecule is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a member of phenols and an aldehyde.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5367,Nc1nnc(N)[nH]1,"{'generated_text': 'The molecule is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles 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,TOX13433,COC1=CC(=O)OC(CCc2ccccc2)C1,"{'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 and an antineoplastic agent. It is an enoate ester, a member of methoxybenzenes and a cyclic ketone.'}"
+1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14769,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,{'generated_text': 'The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a nonyl group. It is a N-acylurea and a secondary carboxamide.'}
+0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,,0.0,TOX3756,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,"{'generated_text': 'The molecule is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.'}"
+1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX3753,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,"{'generated_text': 'The molecule is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-amine which is substituted at position 2 by a p-chlorophenyl group and at position 8 by a methyl group. A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thiopyranopyrimidine, a member of monochlorobenzenes and 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,TOX17236,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,{'generated_text': 'The molecule is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26164,Cc1cccc(C)c1NC(=O)NC1=CCCN1C,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidine in which the hydrogen at position 2 is replaced by a [(1-methylpyrrolidin-2-yl)carbamoyl]amino group. Used (as its phosphate salt) for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a calcium channel blocker, an environmental contaminant and a xenobiotic. It is a pyrrolidinecarboxamide and a member of pyrrolidines.'}"
+0.0,0.0,1.0,,0.0,,,1.0,,,1.0,,TOX5565,CNc1ccc(O)cc1.CNc1ccc(O)cc1,{'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. It has a role as a chelator.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX21671,CC1=CC[C@@H]2C[C@H]1C2(C)C,{'generated_text': 'The molecule is the (+)-enantiomer of alpha-pinene. It has a role as a plant metabolite and a human metabolite. It is an enantiomer of a (-)-alpha-pinene.'}
+1.0,1.0,0.0,,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX26782,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5879,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,"{'generated_text': 'The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX25486,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,"{'generated_text': 'The molecule is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-thienyl group at the 5-position. It has a role as a vasodilator agent and an antihypertensive agent.'}"
+0.0,,,,,,0.0,1.0,,1.0,,,TOX9662,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,{'generated_text': 'The molecule is an organotin compound that is tetradecane in which the hydrogens attached to each of the terminal methyl groups have been replaced by chlorines. It has a role as a metabolite. It is an organotin compound and a tetradecanoate ester.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28694,C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an ethyl, cyclohexyl and methyl substituents at positions 1, 3 and 4 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrrolizines, a tertiary amino compound and an olefinic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,1.0,0.0,0.0,,TOX3434,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,"{'generated_text': 'The molecule is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX241,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,"{'generated_text': 'The molecule is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylheptanecarboxylic acid with the carboxy group of(3E)-8-hydroxyoct-3-enoic acid. It is a secondary carboxamide, a fatty amide and a secondary alcohol.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX249,CNC(=O)Oc1cccc2c1OC(C)(C)C2,"{'generated_text': 'The molecule is a carbamate ester obtained by the formal condensation of 1-naphthol with 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 member of naphthalenes. It derives from a methylcarbamic acid and a 1-naphthol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX22521,Cc1c(C(N)=O)cc([N+](=O)[O-])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,TOX26575,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,"{'generated_text': 'The molecule is an organochlorine compound, an organooxygen compound and a tetracyclic diterpenoid. It has a role as an antifungal agent and 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,TOX1921,OCC#CCO,{'generated_text': 'The molecule is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24780,Cc1cc(Cl)c(C)cc1Cl,{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by a chloro group at position 1 and methyl groups at positions 4 and 6. It has a role as a human metabolite. It is a member of cyclopropanes and a cycloalkane. It derives from a hydride of a p-menthane.'}
+0.0,,1.0,,,,,1.0,0.0,,1.0,1.0,TOX24966,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,"{'generated_text': 'The molecule is a tertiary amine that is N,N-dimethylethanamine substituted at position 1 by a 1-(1-methylbutyl)-1H-benzimidazol-2-yl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tertiary amine and a member of benzimidazoles.'}"
+0.0,,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24963,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,"{'generated_text': 'The molecule is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2640,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,"{'generated_text': 'The molecule is a pyrimidine having a 3-sulfooxymethyl group at the 5-position and a carboxymethyl group at the 2-position. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is a member of pyrimidines, a monocarboxylic acid and an organosulfonic acid. It derives from a cytosine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,TOX5692,C=CC(=C)CCC=C(C)C,{'generated_text': 'The molecule is an alkene that is dec-1-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.'}"
+0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX2425,O=C(c1ccc(O)cc1)c1ccc(O)cc1,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 4 and a prop-2-en-1-yl group at position 1. It is a cyclic ketone, a beta-hydroxy ketone and a member of oxolanes. 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,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of (1,2,3,4-tetrahydrofuran-3-yl)carbamic acid. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a carbamate ester, an organonitrogen heterocyclic compound, an oxacycle 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,TOX3591,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,{'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.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX7069,CCC(C)CO,{'generated_text': 'The molecule is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane.'}
+,0.0,1.0,,,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX4906,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,"{'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 organic heterobicyclic compound, a cyclic ketone 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,TOX27543,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(isopropyloxy)-4-methyl-1-(methylamino)butan-2-one. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is a carbamate ester, a benzimidazole precursor fungicide and a methyl (2-(isopropyloxy)-4-methyl-1-(methylamino)butan-2-one.'}"
+0.0,1.0,1.0,0.0,0.0,,1.0,1.0,0.0,1.0,,1.0,TOX3907,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,"{'generated_text': 'The molecule is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is a bridged compound, a polycyclic olefin and a sesquiterpene.'}"
+1.0,0.0,1.0,,1.0,1.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1,"{'generated_text': 'The molecule is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25992,C[C@@H]([C@H](O)c1ccccc1)N(C)C,{'generated_text': 'The molecule is a 4-(dimethylamino)butan-2-one that has S configuration. It is an enantiomer of a (R)-4-(dimethylamino)butan-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,TOX512,CN(C)C(=O)Cl,{'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 a monocarboxylic acid amide. It derives from an acetamide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24452,BrCCCCCCBr,{'generated_text': 'The molecule is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.'}
+0.0,0.0,1.0,0.0,0.0,0.0,,0.0,,0.0,1.0,0.0,TOX22509,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-isobutyryl-4-oxocyclohexyl group. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a cyclic ketone, a member of cyclohexanones 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,TOX22507,NC(=O)Nc1ccccc1,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25225,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,"{'generated_text': 'The molecule is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate base of a clondronate(2-).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX24742,NCCOCCOCCN,"{'generated_text': 'The molecule is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.'}"
+0.0,,0.0,0.0,1.0,,,,0.0,,0.0,1.0,TOX26557,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,"{'generated_text': 'The molecule is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a 1H-indol-3-yl group. It is a monocarboxylic acid amide, an indole alkaloid, a methyl ester, a secondary alcohol and a member of indoles. It derives from an indole-3-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,TOX6998,CC(C)CC(=O)CC(C)CC(C)C,"{'generated_text': 'The molecule is a branched-chain methyl ketone that is heptan-3-one substituted by a methyl group at positions 2 and 6, a methylidene group at position 4 and a 6-methylheptan-2-yl group at position 1. It has a role as a metabolite. It is a methyl ketone and a branched-chain fatty acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX637,C=O,"{'generated_text': 'The molecule is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.'}"
+1.0,1.0,0.0,,,,,,,0.0,,0.0,TOX26889,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a tertiary alcohol, a diol, an organic heterotricyclic compound, a tertiary amino compound and a cyclic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX26888,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,"{'generated_text': 'The molecule is a tertiary amino compound that is 3,4-dihydro-1H-indole in which one of the hydrogens of the amino group is replaced by a 4-chlorobutyl group. It has a role as a metabolite. It is a tertiary amino compound, a member of indoles, an organochlorine compound and a monocarboxylic acid.'}"
+,,,,,,,0.0,,0.0,,,TOX26887,CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O,{'generated_text': 'The molecule is an amino sugar phosphate that is alpha-D-galactopyranose in which the hydroxy group at position 6 is converted into the corresponding 2-amino-2-deoxy-alpha-D-glucopyranosyl derivative. It is a conjugate base of an alpha-D-galactosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-N-acetyl-alpha-D-glucosamine(1+).'}
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27686,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21,"{'generated_text': 'The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one substituted by a methyl group at position 5, methylene group at position 5 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone and an olefinic compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX24903,CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C,"{'generated_text': 'The molecule is a diester obtained by the formal condensation of the two carboxy groups of fumaric acid with ethanol and 2-(dimethylamino)-2-hydroxypropanol respectively. It is a diester, an ethyl ester and an organoiodine compound. It derives from a fumaric 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,TOX12611,CCCSP(=O)(OCC)SCCC,"{'generated_text': 'The molecule is an 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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25508,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,"{'generated_text': 'The molecule is a tertiary amine that is (1R,2S,4S)-4-methyl-N-(2-fluoroethyl)-1-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene-1-carboxylic acid substituted at position 2 by a cyclohexyl group. It is a synthetic opioid analgesic, used for the relief of pain and inflammation in horses and dogs. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a tertiary amine, a carboxylic ester, a nitrile, a member of monofluorobenzenes and a tertiary amino compound. It is a conjugate base of a tiagabine(1+).'}"
+0.0,0.0,0.0,,,0.0,1.0,1.0,0.0,1.0,1.0,1.0,TOX3719,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,"{'generated_text': ""The molecule is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-hydroxy-2-(hydroxymethyl)-4-methyl-7-oxoheptan-2-yl group. It is a member of chromanes, a benzothiazolidine, an olefinic compound, a secondary alcohol, a tertiary alcohol and a monocarboxylic acid amide.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3712,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4-dihydropyrazin-2(1H)-one substituted by a methoxy group at position 4 and a 3-aminopropyl group at position 5. It has a role as a metabolite. It is an aromatic ether, a member of pyrazines 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,TOX2977,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"{'generated_text': 'The molecule is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane.'}"
+,,,,,,,0.0,,0.0,,,TOX31482,O=C(O)c1ccccc1NCCc1ccccc1,{'generated_text': 'The molecule is a carboxylic ester that is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a carboxylic ester. It derives from an indole-3-acetic acid.'}
+,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1740,CCCCO,"{'generated_text': 'The molecule is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl 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,TOX4512,Nc1cccc(C(F)(F)F)c1,{'generated_text': 'The molecule is a fluorocarbon that is a metabolite of fluoro substituted tetrahydropyridine. It has a role as a xenobiotic metabolite. It is a fluorocarbon and a member of tetrahydropyridines.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX755,NNC(=O)c1ccncc1,"{'generated_text': 'The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. 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,TOX757,O=C(O)c1ccncc1,{'generated_text': 'The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.'}
+0.0,,,1.0,,,,1.0,0.0,1.0,1.0,,TOX27869,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,{'generated_text': 'The molecule is a hydroxyflavan that is flavan substituted by a hydroxy group at position 4. It derives from a hydride of a flavan.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX3386,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,{'generated_text': 'The molecule is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is a conjugate base of a desmethyldescarbamoylnovobiocin.'}
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-aminobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of pyridines. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.'}"
+0.0,1.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,TOX576,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a terminal acetylenic compound. It derives from a hydride of an 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,TOX14465,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,{'generated_text': 'The molecule is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+).'}
+1.0,1.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX3037,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,"{'generated_text': 'The molecule is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.'}"
+,,,,,,,0.0,,0.0,,,TOX30270,COC(=O)C=C(C)N,{'generated_text': 'The molecule is a benzoate ester that is the methyl ester of 3-aminopropionic acid. It has a role as a metabolite. It is a primary amino compound and a benzoate ester. It derives from a 3-aminopropionic 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,TOX9652,C=CC(=O)OC(C)(C)C,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of isoamylol with methanol. It has a role as a metabolite. It derives from an isoamylol and a methanol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9655,CC1(C)CC(O)CC(C)(C)N1,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone 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,TOX1899,Cc1ccccn1,"{'generated_text': 'The molecule is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1894,OC1CCCCC1,{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a methyl group at position 1 and a cyclopentyl group at position 3. It is a member of oxanes and an ether.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX7803,CCN(CCN)c1cccc(C)c1,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine substituted by a methyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21719,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Amido Black 10B (acid form). It is a conjugate base of an Amido Black 10B (acid form).'}
+,,,,,,,0.0,,0.0,,,TOX24299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-hydroxycyclohexyl group. It has a role as a mouse metabolite. It is a member of cyclohexanols and a phosphonic acid. It derives from a cyclohexylamine. It is a conjugate acid of a cyclohexylphosphonate(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,TOX24927,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,"{'generated_text': 'The molecule is a phospholipid that is the 1,2-dibutyl ester 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 phospholipid and a diester.'}"
+0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,,,,TOX25529,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,"{'generated_text': 'The molecule is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3551,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,"{'generated_text': 'The molecule is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide 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,TOX7021,CCCCOCCOCCOC(C)=O,"{'generated_text': 'The molecule is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-dihydro-2H-1,2-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-dihydro-2H-1,2-benzothiazole-2-thiol.'}"
+0.0,0.0,1.0,,1.0,1.0,0.0,0.0,0.0,0.0,,0.0,TOX5892,c1ccc(Nc2cccc3ccccc23)cc1,"{'generated_text': 'The molecule is an organic tricyclic compound that is 1,2,3,4,4a,5,6,7b-octahydrocyclopenta[c]pyridine which is substituted by methyl groups at positions 1 and 4 and by a naphthalen-1-yl group at position 3. It is a naphthalene and an organic tricyclic compound.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24532,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,"{'generated_text': 'The molecule is an azaspiro compound that is 1-oxaspiro[4.5]decane-7,9-dione substituted at position 6 by a cyclohexyl group. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a lactone, an oxaspiro compound, a cyclic ketone and an organic heterotricyclic 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,TOX26270,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of 2-ethyl-6-methyl-4-oxo-1,5-dihydropyran-3-carboxylic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a carboxylic ester, a pyran-3-carboxylic acid and a tertiary amino compound. It derives from a 2-hydroxypropionic 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,TOX26275,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic sulfide and a dicarboxylic acid monoamide. It derives from a succinic 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,TOX26276,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,"{'generated_text': 'The molecule is a sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethyl group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrimidines, a sulfonamide and a diether. It is a conjugate acid of a glymidine(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,TOX12954,CC(C)(O)C(=O)O,"{'generated_text': 'The molecule is a 2-carbon, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a 2-carbon fatty acid and a branched-chain saturated fatty acid. It is a conjugate acid of a 2-methylsuccinate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX27279,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,"{'generated_text': 'The molecule is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX27276,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-methylpyrrolidin-2-one in which the pro-R hydrogen at position 3 has been replaced by a 2-aminoethyl group. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrrolidin-2-ones and a secondary amino compound. It is a conjugate base of a pseudoephedrine(1+).'}
+0.0,,0.0,,,0.0,,1.0,,1.0,,,TOX27271,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,"{'generated_text': 'The molecule is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.'}"
+0.0,0.0,1.0,,0.0,0.0,,1.0,0.0,0.0,1.0,1.0,TOX20720,Nc1cc(Cl)c(O)c(Cl)c1,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the hydrochloride salt of clenbuterol. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is a hydrate and a hydrochloride. It contains a clenbuterol.'}"
+0.0,,0.0,,,1.0,1.0,1.0,,1.0,,,TOX20725,O=C(O)c1ccc([Hg]Cl)cc1,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of hydrogen chloride. It has a role as an antifungal drug and a fungal metabolite. It contains a hydrogen chloride.'}
+0.0,,0.0,0.0,0.0,0.0,,,0.0,,0.0,0.0,TOX2578,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,{'generated_text': 'The molecule is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).'}
+,,,,,,,,,0.0,,,TOX25941,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(5-acetamido-2-oxohexanoyl)amino]succinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(5-acetamido-2-oxohexanoyl)amino]succinic 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,TOX24606,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,"{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX27806,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,"{'generated_text': 'The molecule is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,1.0,,0.0,TOX6251,c1ccc(P(c2ccccc2)c2ccccc2)cc1,{'generated_text': 'The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. 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,TOX3059,Nc1nc(=O)[nH]cc1F,{'generated_text': 'The molecule is an imidazolidinone that is 1H-imidazolidin-2-one substituted by a fluoro group at position 5. It is a member of imidazolidinones and an organofluorine compound.'}
+1.0,0.0,,,,0.0,,1.0,0.0,1.0,,1.0,TOX3051,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It derives from a phenylbutazone.'}
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX6664,SCc1ccccc1,"{'generated_text': 'The molecule is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25262,CCC1(CC)C(=O)C=CNC1=O,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted by a 3-oxobutyl group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25267,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,"{'generated_text': 'The molecule is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an oxaspiro compound, a member of 1-benzofurans, an olefinic compound, an antibiotic antifungal drug and a benzofuran antifungal drug.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX557,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,"{'generated_text': 'The molecule is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an oxo group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heterotetracyclic compound, a morphinane alkaloid and a cyclic ketone. It is a conjugate acid of a naloxone(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,TOX26047,Cc1c(I)c(=O)n(-c2ccccc2)n1C,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a cyclohexyl group at position 1. It has a role as a metabolite. It is a member of cyclohexanones and a member of pyrazoles.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX1236,Nc1ccc(NCCO)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,TOX27641,CCCCCCCCCCCCOC(C)=O,{'generated_text': 'The molecule is a 2-carbon fatty acid that is pentadecanoic acid substituted by a methyl group at position 2. It has a role as a bacterial metabolite. It is a 2-carbon fatty acid and a saturated fatty acid. It derives from a pentadecanoic acid.'}
+0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,TOX12389,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,"{'generated_text': 'The molecule is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26062,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)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 3-(dimethylamino)propyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines, a tertiary amino compound and a methyl ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1287,O=C1CCC(=O)O1,{'generated_text': 'The molecule is a butan-4-olide that is gamma-butyrolactone substituted by an oxo group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5671,C=CC(C)=O,{'generated_text': 'The molecule is a member of the class of acrylaldehydes that is acrylaldehyde in which the hydrogen at position 3 has been replaced by a methyl group. It is a member of acrylaldehydes and a monoaldehyde.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,TOX25898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)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 2,4-dinitrophenyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, fomesafen-sodium) 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 N-sulfonylurea, a C-nitro compound, a member of acetamides and an aromatic ketone. It is a conjugate acid of a fomesafen(1-).'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25891,CC(N)CCCC(C)(C)O,{'generated_text': 'The molecule is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.'}
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,,1.0,TOX28911,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,"{'generated_text': 'The molecule is an androstanoid that is (5alpha)-androst-3-en-17beta-yl propanoate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(4) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane.'}"
+0.0,,0.0,,0.0,,,,0.0,,,1.0,TOX28919,CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1,"{'generated_text': 'The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25090,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a cyclohexyl group. It has a role as a plant metabolite and a pheromone. 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,TOX25093,O=C(O)CCc1nc2ccccc2[nH]1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 3-hydroxypropyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX1482,CC(C)=O,{'generated_text': 'The molecule is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28811,COc1cc(C[C@H](C)N)c(OC)cc1C,"{'generated_text': 'The molecule is an alanine derivative that is D-alanine in which one of the hydrogens of the methyl group is substituted by a methoxy group. It is an alanine derivative, an aromatic ether and a non-proteinogenic alpha-amino acid. It derives from a D-alanine.'}"
+0.0,,0.0,,,0.0,,1.0,,,1.0,,TOX15708,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,"{'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,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX15305,CCCC/C=C/CCCCO,"{'generated_text': 'The molecule is a medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has a role as a flavouring agent, a plant metabolite and a pheromone. It is a medium-chain primary fatty alcohol, a primary allylic alcohol and a volatile organic compound.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX121,[N-]=[N+]=[N-],{'generated_text': 'The molecule is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.'}
+0.0,0.0,1.0,1.0,1.0,0.0,0.0,,1.0,,1.0,0.0,TOX26255,C(=Cc1ccncc1)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,,0.0,0.0,0.0,,,0.0,,,0.0,TOX26250,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-naphthol with ethanol. It has a role as a proherbicide.'}
+0.0,0.0,1.0,,,0.0,,,0.0,0.0,,0.0,TOX27257,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,"{'generated_text': 'The molecule is a morphinane alkaloid that is 2,3-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-(2,2-dimethylphenoxy)ethyl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor 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,TOX24624,C=CC(=O)OCCCCCCCC,{'generated_text': 'The molecule is a fatty acid ethyl 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,TOX28705,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,"{'generated_text': 'The molecule is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and 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,TOX28700,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is ethyl ester of 4-(1-iodo-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazol-5-ol. It is a member of pyrazolopyrimidines, an organoiodine compound, an ethyl ester and a benzothiazolium ion.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX27823,[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1,"{'generated_text': 'The molecule is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(1+).'}"
+,,,,,,,0.0,,0.0,,,TOX3140,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with the hydroxy group of 2-(4-methylpentan-2-yl)ethanol. It has a role as a pyrethroid ester insecticide. It is an acetate ester and an alpha-amino acid ester. It derives from a 2-(4-methylpentan-2-yl)ethanol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1461,[Zn+2],"{'generated_text': 'The molecule is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX12113,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,"{'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 3-chloro-4-methylphenyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of morpholines, a tertiary alcohol, a tertiary amino compound and a monochlorobenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6645,Cc1ccc(C(C)C)cc1,{'generated_text': 'The molecule is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2549,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,{'generated_text': 'The molecule is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.'}
+0.0,1.0,0.0,0.0,0.0,1.0,,,0.0,,1.0,1.0,TOX4866,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,"{'generated_text': 'The molecule is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an 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,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O],"{'generated_text': 'The molecule is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-oxo-4,5-dihydro-1H-imidazol-2-one, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethyl-3-oxo-4,5-dihydro-1H-imidazol-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,TOX27624,C=CCCCCCCCCC(=O)OCCCC,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of dodecanoic acid with propanol. It has a role as a metabolite. It derives from a dodecanoic acid and a propan-1-ol.'}
+0.0,,0.0,1.0,,0.0,,1.0,,,1.0,,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC,"{'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,TOX21756,CCNC(=O)C(C)OC(=O)Nc1ccccc1,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of cyclohex-1-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methyl groups, respectively. It is a carbamate ester, an acetamide and a member of cyclohexanols.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26394,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,{'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 cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a methyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a sulfonamide and a member of ureas.'}
+0.0,,,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=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 ketone and a cyclic ketone.'}"
+0.0,0.0,0.0,0.0,,0.0,,1.0,0.0,,1.0,,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,"{'generated_text': 'The molecule is a quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and 2-(diethylamino)ethyl groups respectively. It is a quinolone, a quinolinemonocarboxylic acid and a tertiary amino compound.'}"
+,,,,,,,0.0,,0.0,,,TOX25874,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,{'generated_text': 'The molecule is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.'}
+0.0,1.0,,,,1.0,,,,,,,TOX22224,Oc1ccccc1[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.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX25873,C[C@@H]1O[C@@H]1P(=O)([O-])[O-],"{'generated_text': 'The molecule is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).'}"
+0.0,1.0,0.0,1.0,,,1.0,1.0,0.0,0.0,,1.0,TOX25701,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25879,CC(=O)NCCCCCC(=O)O,{'generated_text': 'The molecule is a member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has a role as a metabolite. It derives from a 5-aminopentanoic acid. It is a conjugate acid of a 5-acetamidopentanoate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25709,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,"{'generated_text': 'The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 4-methylpiperazin-1-yl group. It is a benzoic acid derivative, a N-alkylpiperazine, a N-arylpiperazine, a N-alkylpiperazine, a member of monofluorobenzenes and a N-alkylpiperazine.'}"
+0.0,,0.0,,0.0,0.0,,,0.0,0.0,,0.0,TOX29313,O=C(O)CCCCCCCCCCCBr,"{'generated_text': 'The molecule is a bromo fatty acid that is hexadecanoic acid (palmitic acid) which is substituted by a bromo group at position 14. It has a role as a plant metabolite. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX28934,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,{'generated_text': 'The molecule is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecyl-sn-glycero-3-phosphocholine.'}
+0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28937,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,{'generated_text': 'The molecule is a quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. It is a quinolizidine alkaloid and a hemiaminal. It derives from a lupanine. It is a conjugate base of a 17-hydroxylupanine(1+).'}
+,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4696,C=C(C)C(=O)OCCCC,{'generated_text': 'The molecule is a fatty acid ethyl ester obtained by the formal condensation of 2-methylbutanoic acid with ethanol. It has a role as a metabolite. It derives from a 2-methylbutanoic acid.'}
+,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4692,CC(C)(C)OCC1CO1,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a tert-butyl group at position 2. It has a role as a metabolite. 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,TOX24479,CCO[Si](CCCS)(OCC)OCC,"{'generated_text': 'The molecule is a silyl ether that is hexane-1,6-diol in which the hydrogens of the hydroxy groups are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a member of silyl ethers. It derives from a hexane-1,6-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,TOX108,CC(=O)Oc1ccccc1C(=O)O,{'generated_text': 'The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with acetic acid. It has a role as a metabolite. It is an acetate ester and a phthalic acid monoester.'}
+0.0,,,,,,,1.0,0.0,0.0,,1.0,TOX12580,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,"{'generated_text': 'The molecule is the methyl ester of (2E)-(methoxyimino)[2-([(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl)phenyl]acetic acid. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX5580,C=CCOC(=O)COCCC(C)C,{'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 a metabolite. It derives from a 2-sec-butylphenol and a methanol.'}
+0.0,,0.0,,0.0,,,,,,,,TOX15589,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,{'generated_text': 'The molecule is an organic sulfide that is a quaternary ammonium ion obtained by combining (S)-bis-(2-methoxyethyl)ammonium with one molar equivalent of sulfuric acid. It has a role as a hapten. It is a quaternary ammonium ion and an organic sulfide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26238,CN(Cc1ccccc1)Cc1ccccc1,{'generated_text': 'The molecule is a tertiary amine that is cyclohexanamine in which the amino hydrogens are substituted by two methyl groups. It is a tertiary amine and a member of cyclohexanols.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX26728,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,{'generated_text': 'The molecule is a hydrate that is the hemihydrate form of rolapitant. It has a role as an antidepressant. It contains a rolapitant.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX28894,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-(p-tert-butylphenyl)ethyl group. It has a role as a volatile oil component and a plant metabolite. It is a tertiary amino compound and an alkylamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24867,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,"{'generated_text': 'The molecule is a dieter obtained by the forma condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}"
+1.0,1.0,,,,0.0,0.0,,,,0.0,0.0,TOX28890,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX593,CCN(N=O)C(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.'}"
+0.0,0.0,1.0,1.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,"{'generated_text': 'The molecule is a ketone that is butan-2-one substituted by a 4-chlorophenyl group at position 1, a tert-butyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 3. It is a member of monochlorobenzenes, a member of triazoles and a ketone.'}"
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,1.0,1.0,0.0,0.0,0.0,TOX3094,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,"{'generated_text': 'The molecule is an enone that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methyl group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an enone. It derives from a 17beta-estradiol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6141,O=C(O)CS,"{'generated_text': 'The molecule is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7579,OCCOCCOCCOCCOCCO,{'generated_text': 'The molecule is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX5637,Cc1c(C(=O)O)cccc1[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,TOX22203,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX1246,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,"{'generated_text': ""The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is a member of bipyridines, an imine and an enamine.""}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX1244,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organonitrogen heterocyclic compound, an alkaloid antibiotic and a maytansinoid.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24455,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,"{'generated_text': 'The molecule is a triglyceride obtained by the formal acylation of the three hydroxy groups of glycerol by 2-methylbutanoic acid. 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 triglyceride and a fatty acid ester. It derives from a 2-methylbutyric acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25585,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,"{'generated_text': 'The molecule is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfo groups of areavuconazonium sulfate; major species at pH 7.3. It is a monocarboxylic acid anion, an organosulfonate oxoanion and an ionic polymer. It is a conjugate base of an areavuconazonium sulfate.'}"
+0.0,,,0.0,,,0.0,,0.0,,0.0,0.0,TOX25582,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO,"{'generated_text': 'The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,"{'generated_text': 'The molecule is a monocarboxylic acid that is 2-(2-chloroethyl)-4-methoxybenzoic acid in which one of the hydrogens of the methyl group is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid, a tertiary alcohol 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,TOX22051,Cc1ccccc1NC(=N)NC(=N)N,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.'}
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,,0.0,,1.0,1.0,TOX2652,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,"{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 1-naphthol with methanol. It has a role as a chromogenic compound. It is a benzoate ester, a member of naphthalenes and an organobromine compound. It derives from a 1-naphthol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4045,CCOS(=O)(=O)OCC,"{'generated_text': 'The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic 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,TOX27162,C=CC(=O)CCCCC,{'generated_text': 'The molecule is an enone that is hept-1-ene substituted by an oxo group at position 3. It has a role as a fungal metabolite.'}
+0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2,"{'generated_text': 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone.'}"
+,,,,,,,0.0,,0.0,,,TOX31515,CC(=O)N(CC(=O)N(C)C)c1ccccc1,{'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 a monocarboxylic acid amide. It derives from an acetamide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX24848,C=CC(=O)NCOCC(C)C,{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which one of the hydrogens is replaced by a methyl group. It has a role as a drug metabolite. It is a carbohydrazide and a hydrazone. It derives from a hydrazine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX28569,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,{'generated_text': 'The molecule is a steroid acid resulting from the oxidation of the formyl group of cholest-4-en-26-ol to the corresponding carboxylic acid. It is a conjugate acid of a cholest-4-en-26-oate.'}
+,,,,,,,0.0,,0.0,,,TOX31639,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,"{'generated_text': 'The molecule is a dicarboxylic acid, a member of ureas and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a terephthalate(1-).'}"
+,,,,,,,0.0,,0.0,,,TOX31636,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic 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,TOX1472,CCOC(=O)N(C)N=O,"{'generated_text': 'The molecule is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a methyl group and in which the hydrogen of the carboxy group is replaced by a nitro group. It is a carbamate ester, a carbamate ester and a carbamate ester.'}"
+0.0,0.0,1.0,,,0.0,,,0.0,,1.0,,TOX2079,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,"{'generated_text': ""The molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.""}"
+0.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,"{'generated_text': 'The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX64,Nc1ccc(O)c([N+](=O)[O-])c1,{'generated_text': 'The molecule is a C-nitro compound that is the nitro derivative of morpholine. It has a role as an allergen and a sensitiser. 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,TOX28741,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,"{'generated_text': 'The molecule is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-(trifluoromethyl)propyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, known as ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of sulfamides, a member of (trifluoromethyl)benzenes and a sulfamide fungicide. It is a conjugate acid of an ethylsulfamide(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,TOX7550,O=C([O-])CCl,"{'generated_text': 'The molecule is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous 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,TOX9017,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,"{'generated_text': 'The molecule is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26022,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,{'generated_text': 'The molecule is a quinoline N-oxide carrying a nitro substituent at position 4. It has a role as a carcinogenic agent. It is a C-nitro compound and a quinoline N-oxide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27375,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-hydroxy-2-chloroethyl)pyrrole-3-carboxylic acid which is substituted at position 2 by a 3,4-dichlorophenyl group and at position 5 by a p-fluorophenyl group. It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of pyrroles, a member of monofluorobenzenes, a monocarboxylic acid, an olefinic compound, a tertiary amino compound 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,TOX21794,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,"{'generated_text': 'The molecule is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of 5-[(8-chloro-2-oxo-1,2-dihydrofuran-3-yl)oxy]-2-methylbutan-1-ol. It has a role as a pyrethroid ester insecticide. It is a benzoate ester, an organochlorine compound, an organofluorine compound and a fatty acid ester. 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,TOX26689,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,"{'generated_text': 'The molecule is an amino acid amide obtained by formal condensation of the carboxy group of 2,6-dimethoxyaniline with the amino group of 2,6-diaminoaniline. It is an aromatic amide, an aromatic amine, a secondary amino compound and a member of guanidines.'}"
+0.0,,1.0,0.0,0.0,,,1.0,1.0,0.0,1.0,1.0,TOX20682,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has a role as an antinematodal drug, a metabolite, a microtubule-destabilising agent and an antifungal agrochemical. It is a carbamate ester, a member of benzimidazoles, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. It derives from a 2-aminobenzimidazole.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX20688,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,{'generated_text': 'The molecule is an alpha-amino acid ester that is methyl alpha-D-galactoside in which the anomeric hydroxy group has been converted into the corresponding alpha-L-rhamnoside. It is an alpha-amino acid ester and a methyl ester. It derives from an alpha-L-rhamnopyranose and a methyl alpha-D-galactoside.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28971,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,"{'generated_text': 'The molecule is a polyether that is a nine-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a cyclodepsipeptide, a primary alcohol and a macrocycle.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX28972,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-(2,2-dichlorovinyl)-3-(2,2-dimethylpropyl)cyclohexanecarboxylic acid with the hydroxy group of ethanol. It is a contact fungicide used for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of cyclohexanes, a tertiary amino compound, a carbobicyclic compound, a pyrrolidinecarboxamide, a conazole fungicide and an imidazole fungicide.'}"
+0.0,,0.0,0.0,,0.0,0.0,1.0,,0.0,,1.0,TOX1264,O=[Se]=O,{'generated_text': 'The molecule is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-).'}
+0.0,,,1.0,1.0,,0.0,,1.0,,0.0,0.0,TOX25831,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,"{'generated_text': 'The molecule is a pyrrolidinone that is 1,5-dihydro-4H-pyrrolizin-4-one which is substituted at positione 5 and 6 by carboxy and methyl groups, respectively. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite.'}"
+0.0,,0.0,,,0.0,0.0,0.0,0.0,,0.0,0.0,TOX678,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. It is a member of pterocarpans and a tertiary alcohol. It derives from a (+)-maackiain.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,TOX13673,COC(=O)CS,{'generated_text': 'The molecule is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX5815,Cc1ccccc1C(OCCN(C)C)c1ccccc1,"{'generated_text': 'The molecule is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.'}"
+,,,,,,,0.0,,0.0,,,TOX31575,ClCc1cccc(Cl)c1,{'generated_text': 'The molecule is a trichlorobenzene that is benzene in which one of the hydrogens has been replaced by a chlorine. It has a role as a carcinogenic agent and a metabolite. It is a trichlorobenzene and a member of monochlorobenzenes.'}
+,,,,,,,0.0,,0.0,,,TOX31572,CCCC(CCC)(C(=O)OCC)C(=O)OCC,"{'generated_text': 'The molecule is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.'}"
+,,,,,,,0.0,,0.0,,,TOX31611,Fc1cc(Br)ccc1CBr,"{'generated_text': 'The molecule is a bromoalkane that is cyclohexane 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,,,TOX31616,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br,"{'generated_text': 'The molecule is an organobromine compound that is 2-oxoserotonin attached to a beta-D-ribofuranosyl residue at position 4 via a glycosidic linkage. It has a role as a mouse metabolite. It is an organobromine compound, a member of pyrrolizines, a monosaccharide derivative and an oxoserotonin. It derives from a serotonin.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28502,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,"{'generated_text': 'The molecule is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28503,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,"{'generated_text': 'The molecule is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.'}"
+0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX45,C=CCCl,"{'generated_text': 'The molecule is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity.'}"
+0.0,,0.0,,,,,,,,1.0,,TOX18864,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,"{'generated_text': 'The molecule is a tetrahydrofuranone that is 2,3-dihydrofuran substituted by methyl groups at positions 2, 5, 6 and 8 and a 2-hydroxy-3-methylbutyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a tetrahydrofuranone 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,TOX15152,CC1(C)C(=O)NC(=O)N1CO,"{'generated_text': 'The molecule is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX615,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diazepan-1-yl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a tetrahydroartan(1-).'}"
+0.0,0.0,0.0,,0.0,,,1.0,0.0,1.0,,,TOX12518,O=c1ssc(Cl)c1Cl,{'generated_text': 'The molecule is a monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a silicate ion and a monovalent inorganic anion. It is a conjugate base of a silicic acid. It is a conjugate acid of a dihydrogensulfide(2-).'}
+,,,,1.0,0.0,,1.0,1.0,0.0,,0.0,TOX13163,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime 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,TOX27319,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2,"{'generated_text': 'The molecule is a member of the class of caprolactams that is azepane substituted by a hydroxy group at position 15. It has a role as a plant metabolite. It is a member of acetamides, an organofluorine compound and a member of caprolactams. It derives from an azepane.'}"
+0.0,,0.0,0.0,,0.0,,1.0,0.0,0.0,,1.0,TOX27316,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,"{'generated_text': 'The molecule is a cyclic spermidine alkaloid that is 2-amino-4-methyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX27313,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of (3S)-N-[(2S)-1-(4-aminobutyl)-2-methylbutyl]carbamic acid. A fungicide used to control a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a tertiary amino compound. It derives from a (3S)-N-[(2S)-1-(4-aminobutyl)-2-methylbutyl]carbamic acid.'}"
+0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28892,O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O,"{'generated_text': 'The molecule is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino trisaccharide and an oligosaccharide sulfate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26173,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,"{'generated_text': 'The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of 2,5-dimethylpiperidine-4-carboxylic acid with the amino group of 2,6-diaminobenzylamine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a piperidinecarboxamide and a tertiary amino compound. It is a conjugate base of a tandospirone(1+).'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1,"{'generated_text': 'The molecule is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4580,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is methyl cyclopropanecarboxylate substituted by a phenyl group at position 1. It has a role as a metabolite. It is a cyclopropanecarboxylate ester 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,TOX25815,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,"{'generated_text': 'The molecule is a tertiary amino compound that is propan-1-amine which carries a methyl, 4-bromobenzyl and a (2E)-2-(dimethylamino)ethyl group at positions 1, 2 and 4, respectively. It is a tertiary amino compound, an organobromine compound and a member of benzenes.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5186,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.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX5183,O=C(Nc1ccccc1)Nc1ccccc1,{'generated_text': 'The molecule is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX14583,CCOC(=O)Cc1cccc2ccccc12,"{'generated_text': 'The molecule is the ethyl ester of cyclohexane-1,2-dicarboxylic acid. It has a role as a metabolite. It is a ethyl ester and a cyclohexanecarboxylate 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,TOX3174,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,"{'generated_text': ""The molecule is a quaternary ammonium ion consisting of N,N-dimethyl-N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine in which the nitrogens are substituted by tert-butyl groups. It is a quaternary ammonium ion 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,TOX14962,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],"{'generated_text': 'The molecule is a member of the class of imidazoles that is N-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by a methyl and a 2-chloro-4-(nitrooxy)-1,3-thiazol-5-yl groups, respectively. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and a prodrug. It is a member of imidazoles, a C-nitro compound, a member of 1,3-thiazoles and a monochlorobenzene.'}"
+,,,,,,,1.0,,,,,TOX31554,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,"{'generated_text': 'The molecule is a phenylurea that is urea in which one of the nitrogens is substituted by a 4-chloro-2-(ethoxymethyl)-1,2,3,4-tetrahydropyridin-1-yl group. It is a phenylurea, a member of monochlorobenzenes, a pyridinecarboxylate ester and an ethyl ester.'}"
+,,,,,,,0.0,,0.0,,,TOX31556,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,"{'generated_text': 'The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by carboxy groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9224,N=C(N)S(=O)O,{'generated_text': 'The molecule is an amino sulfonic acid that is guanidine in which the hydrogen at position 1 is substituted by a sulfo group. It has a role as an Escherichia coli metabolite. It is a member of guanidines and an amino sulfonic acid. It is a conjugate acid of a 2-aminoguanidinopropionate.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9221,O=C(O)c1nc(Cl)ccc1Cl,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+).'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24809,CCC(C)(O)CCC=C(C)C,{'generated_text': 'The molecule is a monoterpenoid that is oct-6-ene 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,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1,{'generated_text': 'The molecule is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chloro-3-methoxyphenyl group. It is a member of phenylureas and a member of monochlorobenzenes.'}
+,,,,,,,1.0,,0.0,,,TOX28784,CN1CCCN=C1/C=C/c1cccs1,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a methyl group at position 2 and by a (pyridin-3-yl)methylidene group at position 5. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a member of pyridines and an olefinic compound. It is a conjugate base of a cobimetinium(1+).'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX28782,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,"{'generated_text': 'The molecule is a member of the class of cyclohexanones in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (S)-cyclohexanone.'}"
+0.0,,0.0,1.0,,,,,,0.0,,1.0,TOX2161,N#Cc1cc(I)c(O)c(I)c1,"{'generated_text': 'The molecule is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3342,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,"{'generated_text': 'The molecule is an indole that is 1H-indole substituted at positions 2, 3 and 6 by hydroxy, tert-butyl, ethyl and 3-hydroxy-3-methylbutanoyl groups respectively (the 2R,3S-diastereomer). It is a member of indoles, a tertiary amino compound, an organic heterobicyclic compound and a secondary alcohol.'}"
+,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3345,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,"{'generated_text': 'The molecule is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.'}"
+0.0,0.0,0.0,,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX24773,C=C(C)C(=O)OCCOc1ccccc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of 2-methylbut-2-enoic acid with methanol. It has a role as a metabolite. It derives from a 2-methylbut-2-enoic 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,TOX13825,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,"{'generated_text': 'The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an isothiocyanate and a silyl ether. It derives from a hydride of a 1,2-dithiane.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX27338,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,"{'generated_text': 'The molecule is a 1,3-thiazole that is 1,3-thiazole substituted at positions 2 and 4 by methyl and cyclohexyl groups respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil and roast meats. It has a role as a flavouring agent and 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,TOX7486,COP(=S)(Cl)OC,"{'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,TOX27599,CCCCCCOC(=O)C(C)CC,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and 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,TOX1089,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a carboxy group at position 5, a hydroxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ketone. It derives from a chromone.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28649,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,"{'generated_text': 'The molecule is a tertiary amino compound that is (1R,2S,5R)-octahydro-1H-inden-1-amine which is substituted at position 3 by a 2-[(dimethylamino)methyl]propyl group. It is a sesquiterpene alkaloid, a tertiary amino compound, a tertiary amino compound and an organic heterotricyclic compound. It is a conjugate base of a varenicline(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,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-methoxy-1-(methylamino)propyl 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 sulfonamide, a member of pyrimidines, an organofluorine compound and a secondary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,,,0.0,TOX28640,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,"{'generated_text': 'The molecule is a trimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1, 3, and 7 by ethoxycarbonyl, methyl, and cyclohexyl groups, respectively. It is a trimethylxanthine and a carbamate ester.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX2753,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,"{'generated_text': 'The molecule is a second-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2284,CCC(C)N,{'generated_text': 'The molecule is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}
+0.0,0.0,1.0,,,0.0,0.0,,0.0,,0.0,0.0,TOX25694,Cc1cccc(Nc2ncccc2C(=O)O)c1C,{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the carboxy group of cyclohexanecarboxylic acid with the amino group of 1-(1-methylpyrrolidin-2-yl)ethylamine. A major metabolite of selenocystathionine ( a bioactive metabolite of selenocystathionine). It has a role as an antineoplastic agent. It is a pyrrolidinecarboxylic acid and a dicarboxylic acid monoamide. It derives from a cyclohexanecarboxylic acid.'}
+0.0,,1.0,,,0.0,0.0,,1.0,,1.0,,TOX25693,Cc1cccc(C)c1Nc1ncccc1C(=O)O,{'generated_text': 'The molecule is an amino acid amide in which cyclohexanecarboxylic acid and glycine have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a glycine derivative.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25692,O=C(NCCO[N+](=O)[O-])c1cccnc1,{'generated_text': 'The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX2571,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,"{'generated_text': 'The molecule is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX2573,Oc1ncnc2[nH]ncc12,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-methylindol-5-yl group. It has a role as a metabolite. It is a member of oxazolidines, a N-methylindole and an olefinic compound.'}"
+0.0,,0.0,1.0,,,1.0,1.0,0.0,,,,TOX12500,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,"{'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 tetrahydro-2H-pyran-4-yl, trifluoromethyl and p-chlorophenyl groups, respectively. A fungicide used for disease control of potatoes and a wide range of vegetables. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of pyrazoles, an organofluorine compound, an ether and an olefinic 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,TOX25347,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,"{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is 1,2,3,4-tetrahydroisothiophene in which the hydrogens attached to the nitrogen are replaced by ethyl and 3-(dimethylamino)propyl groups. It has a role as a muscarinic antagonist. It is a member of dibenzothiophenes, a tertiary amino compound and a tertiary amino compound. It derives from a hydride of a 1,2,3,4-tetrahydroisothiophene.'}"
+0.0,0.0,0.0,,,0.0,,,0.0,,1.0,,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,"{'generated_text': 'The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a chlorine. It is an organochlorine compound, a spermidine alkaloid, a lactam and an azamacrocycle.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,1.0,0.0,0.0,TOX7713,CCCCCCCC/C=C\CCCCCCCC(=O)OCCO,{'generated_text': 'The molecule is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,TOX3155,Oc1c(I)cc(I)c2cccnc12,{'generated_text': 'The molecule is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4747,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,"{'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 triacyl lipopeptide. It derives from a chloramphenicol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX7902,CC1=CC2C3CC(C=C3C)C2C1,"{'generated_text': 'The molecule is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14903,[Br-].[Na+],{'generated_text': 'The molecule is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.'}
+1.0,0.0,1.0,,1.0,0.0,0.0,1.0,1.0,0.0,1.0,0.0,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=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,TOX27454,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,"{'generated_text': 'The molecule is a member of the class of xanthones that is D-xanthone substituted by a hydroxy group at position 4, a tert-butyl group at position 3 and a methyl group at position 1. It has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and a tert-butyl ester.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,,TOX27103,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-],{'generated_text': 'The molecule is a 1-alkyl sulfate oxoanion that is the conjugate base of eicosanoic acid (arachidic acid). It has a role as a human metabolite. It is a conjugate base of an icosanoic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26856,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,"{'generated_text': 'The molecule is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-valyl and L-tyrosyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-yl groups. Used (as its hydrochloride salt) for treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a tetrapeptide, a member of morpholines and an epoxide. It is a conjugate base of a nelfinavir(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,TOX5345,CC(=O)C=Cc1ccco1,{'generated_text': 'The molecule is a pyranone that is 2H-pyran-2-one substituted by a hydroxy group at position 4 and a prop-2-en-1-yl group at position 6. It has a role as a metabolite. It is a member of 2-pyranones and a heteroaryl hydroxy 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,TOX28816,COc1cc(CC(C)N)cc2c1OCO2,"{'generated_text': 'The molecule is an oxacycle that is cyclopentane substituted at positions 1, 3 and 4 by amino groups. It is an amino acid cyclitol 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,TOX21852,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is a member of the class of N-alkylureas that is urea in which each of the amino groups has been substituted by a dichloroacetyl 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, a member of N-alkylureas, a chloroacetyl fungicide and a pyridotriazine antifungal agent.'}"
+0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(dimethylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles.'}"
+0.0,0.0,0.0,1.0,1.0,0.0,,,0.0,0.0,1.0,,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1,{'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,,,0.0,0.0,1.0,,,1.0,,TOX3810,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,"{'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.'}"
+0.0,1.0,0.0,1.0,0.0,,1.0,,0.0,,,1.0,TOX23909,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,"{'generated_text': 'The molecule is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX18824,OC1OCCOC1O,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a hydroxy group at position 2. It has a role as a metabolite. 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,TOX26190,Nc1ncnc(Nc2ccccc2)n1,"{'generated_text': 'The molecule is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26998,CCCCP(CCCC)CCCC,{'generated_text': 'The molecule is a phosphinic ester that is the ethyl ester of hexyl alcohol. 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,TOX26446,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,{'generated_text': 'The molecule is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a primary alcohol. It derives from a queuine. It is a conjugate base of an epoxyqueuine(1+).'}
+,,,,,,,0.0,,0.0,,,TOX31457,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX20661,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,"{'generated_text': 'The molecule is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid.'}"
+0.0,,0.0,,,0.0,0.0,,1.0,0.0,,,TOX28485,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,"{'generated_text': 'The molecule is a member of the class of pyrazolopyridines that is 2-(piperidin-1-yl)pyrazolo[1,5-a]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 3 and 5, respectively. It is an active metabolite of riociguatin, a key signalling molecule in a number of synthetic oligopeptides, isolated from a soil sample. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27710,CC(C)CC(O)Cc1ccccc1,{'generated_text': 'The molecule is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28660,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,"{'generated_text': 'The molecule is a spirocyclic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadecanoic (palmitic) acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a spirocyclic fatty acyl-CoA, a lactam and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a hexadecanoic acid. It is a conjugate acid of a palmitoyl-CoA(4-).'}"
+0.0,,1.0,0.0,0.0,,,,1.0,,1.0,1.0,TOX28668,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,"{'generated_text': 'The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an organic heterotetracyclic compound, an oxacycle, an aromatic ether and a diol.'}"
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,TOX2557,Nc1ncnc2[nH]cnc12,"{'generated_text': 'The molecule is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX2555,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is (pyrrolidin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyrrolidines, a N-alkylpyrrolidine and an olefinic 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,TOX2558,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"{'generated_text': 'The molecule is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX964,O=[N+]([O-])c1ccccc1,{'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.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,"{'generated_text': 'The molecule is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of benzenes. It derives from a methylcarbamic acid.'}"
+0.0,0.0,,1.0,,0.0,,,0.0,,,,TOX14674,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,"{'generated_text': 'The molecule is a member of the class of cyclohexanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, 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 cyclohexanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1953,CCOP(=S)(OCC)Oc1ccc(S(C)=O)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, 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,TOX3602,O=C(O)CCC(=O)O,{'generated_text': 'The molecule is an oxo dicarboxylic acid that is the 2-oxo derivative of butanedioic acid. It is an oxo dicarboxylic acid and a short-chain fatty acid. It derives from a butanedioic acid. It is a conjugate acid of a 2-oxobutanedioate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3607,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines.'}
+0.0,,,,1.0,0.0,1.0,1.0,0.0,0.0,1.0,1.0,TOX14928,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by the formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the hydroxy group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropanecarboxylate ester, a member of monochlorobenzenes and an ethyl ester. It derives from a 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid.'}"
+0.0,,1.0,,,0.0,,1.0,,1.0,,1.0,TOX21411,Cc1cc(Br)ccc1NC(=O)CCl,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diaminohexan-1-ol. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genotoxin and a carcinogenic agent. It is an organochlorine compound and an aromatic amide. It derives from a chloroacetic acid.'}"
+0.0,0.0,0.0,,1.0,0.0,,0.0,0.0,1.0,0.0,0.0,TOX27476,c1csc(SSc2cccs2)c1,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylpiperidine. It is an organic disulfide and a member of piperidines.'}
+,,,,,,,0.0,,0.0,,,TOX31592,CCc1ccc(C2CCNCC2)cc1,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX14070,O=C(Cl)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is an alanine derivative that is alanine substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is an alanine derivative, an organochlorine compound and a non-proteinogenic alpha-amino acid. It derives from a methyl alaninate.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,,0.0,TOX22140,Cc1cccc(NC(=S)N(C)C)c1,{'generated_text': 'The molecule is a member of the class of thiocyanates that is thiocyanic acid in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a member of thiocyanates and a N-sulfonylcarboxamide. It derives from a thiocyanic acid.'}
+0.0,0.0,,,1.0,1.0,0.0,,0.0,0.0,0.0,0.0,TOX28870,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is N-(2-hydroxyethyl)-2-oxoacetamide carrying additional 2,4-dichlorophenyl and fluoro substituents at positions 4 and 6 respectively. 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 member of oxazolidines, a carbohydrazide, an organofluorine compound, an oxacycle, a tertiary carboxamide, a primary alcohol, a dichlorobenzene and a hydroxy secofungicide.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX17527,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,"{'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.'}"
+0.0,0.0,1.0,,,0.0,,1.0,0.0,,0.0,,TOX1168,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methylsulfanyl group at position 2 and a 1-naphthylsulfanyl group at position 5. It is a metabolite of the drug sulfide. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of 1-benzofurans, an enone and a sulfone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4409,CC(=O)c1ccccn1,"{'generated_text': 'The molecule is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine.'}"
+0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,TOX1165,C1CCNCC1,"{'generated_text': 'The molecule is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX1163,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O,{'generated_text': 'The molecule is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.'}
+,,,,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX5635,CNc1ccc([N+](=O)[O-])cc1,"{'generated_text': 'The molecule is a nitramine that is N,N-bis(2-nitroethyl)nitrosamine in which the ethyl group is attached to the nitroso group. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a nitramine and a secondary amine.'}"
+,0.0,,,0.0,0.0,,1.0,1.0,0.0,1.0,0.0,TOX399,Nc1ccc(/N=N/c2ccc(N)cc2)cc1,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methyl group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic amine, an aliphatic nitrile and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26600,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX26603,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two hydroxy groups at positions 4 and 5. It has a role as a carcinogenic agent, an alkylating agent, an immunosuppressive agent, an antineoplastic agent, an antirheumatic drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a phosphorodiamide, a secondary amino compound, a member of oxazoles and a primary alcohol. It derives from a 1,3,2-oxazophosphinan-2-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,TOX25394,O=C(O)c1ccccc1OP(=O)(O)O,{'generated_text': 'The molecule is a phosphoshikimic acid and a polyunsaturated fatty acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-phosphonatoshikimate(3-).'}
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX25393,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of dibutyldiamine with the hydroxy group of 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 muscarinic antagonist. It is a carboxylic ester, a tertiary amino compound and a primary amino compound. It derives from a dibutyldiamine and a 2-diethylaminoethanol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26464,NC(=O)OCCCc1ccccc1,"{'generated_text': 'The molecule is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with 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 member of benzenes. It derives from a methylcarbamic acid and a 2-sec-butylphenol.'}"
+1.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX26460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=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 flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy 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,TOX10787,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,"{'generated_text': 'The molecule is an azaspiro compound that is 1-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a cyclohexyl group. It has a role as an antineoplastic agent and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a lactam, an enone and a secondary carboxamide.'}"
+,,,,,,,1.0,,1.0,,,TOX31473,O=Cc1ccc(O)c(O)c1O,{'generated_text': 'The molecule is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.'}
+0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,TOX28602,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-hydroxyethyl)-4-methoxyphenyl group at the nitrogen atom. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a monomethoxybenzene. 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,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which the hydrogens attached to the amino group have been replaced by chlorines. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organochlorine pesticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(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,TOX25386,C[C@H]1CCC[C@@H](C)N1,{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the only substituent is a methyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an olefinic 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,TOX7280,CCCCCCCCCCCCCCCCCC#N,{'generated_text': 'The molecule is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.'}
+,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,1.0,0.0,TOX3997,CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,{'generated_text': 'The molecule is a cyclopropanecarboxylate ester and an organochlorine compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a diphenyl 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,TOX3190,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,"{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a methyl and a 2-(p-methylpiperidin-1-yl)ethyl group. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of cyclohexenones, a member of piperidines, an olefinic compound and 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,TOX5454,CC(C)CCOC(=O)C=Cc1ccccc1,{'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.'}
+0.0,0.0,1.0,,,0.0,,1.0,0.0,0.0,0.0,1.0,TOX26810,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which the exocyclic nitrogen has been substituted by a 5-(methylsulfanyl)-2-oxoethyl group. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with antipsychotic properties. It has a role as a second generation antipsychotic, a dopaminergic antagonist and a second generation antipsychotic. It is a member of benzothiazoles, an organosulfide and a cyclic ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25850,C[N+](C)(C)CC(O)CC(=O)[O-],{'generated_text': 'The molecule is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.'}
+0.0,0.0,,0.0,0.0,0.0,,,0.0,,0.0,1.0,TOX28852,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a hydroxy group at position 5 and a methyl group at position 2 (the 2R,5S stereoisomer). It has a role as a local anaesthetic, an anti-arrhythmia drug and a sympatholytic agent. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1366,Cc1ccc(NC(N)=O)cc1,{'generated_text': 'The molecule is a member of the class of pyrroles that is pyrrole in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of pyrroles and a primary aliphatic 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,TOX18798,CCOc1ccccc1OCC,"{'generated_text': 'The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX9281,CCCCCCCCCCCc1ccccc1,{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by an oxo group at position 1. It has a role as a human metabolite. It is a cycloalkane and a volatile organic compound.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24241,CCCCC(C)C(=O)O,{'generated_text': 'The molecule is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX13332,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,"{'generated_text': 'The molecule is a tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a (1E)-1-(3,4-dihydroxyphenyl)prop-2-enoyl group at position 4. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a tricarboxylic acid, a carboxylic ester and a member of catechols.'}"
+0.0,,0.0,,,0.0,,,0.0,0.0,0.0,1.0,TOX28140,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O,{'generated_text': 'The molecule is an organic heterobicyclic 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 heterobicyclic compound and an indole alkaloid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX27059,CCCC(=O)c1ccccc1,{'generated_text': 'The molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a butanoyl 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,TOX4880,C1CCC2OC2C1,{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of cyclopentanecarboxylic acid with the hydroxy group of cyclopentane . It is an acetal and a cyclic acetal.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX15481,CC(=O)CCc1ccc(OC(C)=O)cc1,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of the hydroxy group of p-octanoic acid with acetic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a p-octanoic acid and an acetic acid.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29369,O=c1c(O)c(O)c1=O,"{'generated_text': 'The molecule is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.'}"
+0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,1.0,0.0,TOX26665,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-[(1,2-dimethylhydrazino)carbonyl]-2-methylpropanoic acid with the amino group of methylamine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a monocarboxylic acid amide, a member of hydrazines, a tertiary amino compound, a methyl ester and a member of benzenes.'}"
+0.0,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,,0.0,TOX26663,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,"{'generated_text': 'The molecule is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)amino]-2-oxoethyl group at position 8. It is an ether, a member of quinolines, a secondary amino compound, 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,TOX26662,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,"{'generated_text': 'The molecule is a tertiary amino compound that is propan-1-ol substituted by a (2-carboxyethyl)oxy group at position 2 and a 3,4-dimethoxyphenyl group at position 1. 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 cyclohexanols, a tertiary amino compound 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,TOX26484,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,"{'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.'}"
+1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX4676,C=CC(=O)OCCCC,{'generated_text': 'The molecule is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.'}
+,,,,,,,0.0,,0.0,,,TOX31412,Cc1ccc(-c2ccccc2C#N)cc1,{'generated_text': 'The molecule is a nitrile that is cyclohexanenitrile in which one of the hydrogens at position 1 is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a nitrile and a member of cyclohexanenes.'}
+0.0,0.0,1.0,,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX21623,O=C(Nc1ccccc1)c1ccccc1I,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an iodo substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an organoiodine 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,TOX6130,CCC[N+](CCC)(CCC)CCC,"{'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.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX2734,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,"{'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,TOX1648,CC(=O)CCC(=O)O,{'generated_text': 'The molecule is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.'}
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25676,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,"{'generated_text': ""The molecule is a 1,3-dihydro-2H-1,2,4-benzodiazepin-2-one in which the double bond has Z (cis-) configuration. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a sedative and a GABA modulator. It is a 1,3-dihydro-2H-1,2,4-benzodiazepinone 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,TOX2590,Nc1ccc(C(=O)NCC(=O)O)cc1,{'generated_text': 'The molecule is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX928,[Ni+2],"{'generated_text': 'The molecule is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.'}"
+1.0,0.0,0.0,,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX28623,CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O,"{'generated_text': 'The molecule is an hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 2 has been replaced by a hydroxy group. It is a hydroxy fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 2-hydroxyicosanoate.'}"
+0.0,0.0,0.0,,,0.0,0.0,,0.0,,0.0,0.0,TOX3463,NC(Cc1ccccc1)C(=O)O,{'generated_text': 'The molecule is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. 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,TOX1914,CC(=O)CCC(C)C,{'generated_text': 'The molecule is a methyl ketone that is hexan-2-one substituted by a methyl group at position 4. It has a role as a metabolite. It is a methyl ketone and a ketone body.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21366,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],{'generated_text': 'The molecule is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. 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,TOX21368,CCC1(C)NC(=O)NC1=O,{'generated_text': 'The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25328,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-hydroxypropanoic acid with the amino group of 3-amino-2,3-dimethylbutanenitrile. It is a secondary alcohol, a secondary amino compound, an aromatic amide and a monocarboxylic acid amide.'}"
+0.0,0.0,1.0,,0.0,0.0,0.0,,0.0,,0.0,,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2,"{'generated_text': 'The molecule is a methyl ketone that is 2-butenone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.'}"
+,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5924,O=Cc1ccc2c(c1)OCO2,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and 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,TOX6967,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,{'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 2-(morpholin-4-yl)ethanol. It has a role as a xenobiotic. It is a phthalate ester and a diester. It derives from a 2-(morpholin-4-yl)ethanol.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25321,CC(CNC1CCCCC1)OC(=O)c1ccccc1,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of cyclohexanecarboxylic acid with the hydroxy group of 2-(hydroxymethyl)ethanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is a carboxylic ester and a secondary amino compound. It derives from a cyclohexanecarboxylic acid and a 2-(hydroxymethyl)ethanol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1122,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX24268,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"{'generated_text': 'The molecule is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dichlorophenyl)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dichlorophenyl)ethanaminium(1+).'}"
+0.0,0.0,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,TOX3254,Cc1ccccc1OCC(O)CO,{'generated_text': 'The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and methyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.'}
+,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,{'generated_text': 'The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29341,CC[Ge](Cl)(CC)CC,{'generated_text': 'The molecule is a highly toxic organomercury compound which is used as a fungicide for treating seeds. It has a role as a fungicide. It is a chlorine molecular entity and an organomercury compound.'}
+0.0,1.0,1.0,,1.0,1.0,,,1.0,0.0,,1.0,TOX27347,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,"{'generated_text': 'The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX11294,CCOCC(=O)O,{'generated_text': 'The molecule is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-hydroxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX27517,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC,"{'generated_text': ""The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester.""}"
+,,,,,,,0.0,,0.0,,,TOX31430,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-(dimethylamino)ethyl group at nitrogen atom and a piperidin-1-yl group at position 3. It is a member of pyrroles, a tertiary carboxamide and a member of piperidines.'}"
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21917,OCCN(CCO)CCN(CCO)CCO,{'generated_text': 'The molecule is a tertiary amino compound that is ethanolamine having two N-hydroxyethyl substituents. It has a role as a buffer and a surfactant. It is a tertiary amino compound and a triol. It derives from an ethanolamine.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1597,CCCCCCC=O,"{'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,TOX25618,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,{'generated_text': 'The molecule is a piperidine alkaloid that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a piperidine alkaloid and a tertiary amino compound. It derives from a duvoglustat.'}
+0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,0.0,,0.0,TOX25615,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a methylenedioxy group at the 2-position and by a pyridin-4-yl group at the 5-position. 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 neurokinin-1 receptor antagonist. It is a member of pyridines and an organic sulfide.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,TOX901,O=C(O)CCl,"{'generated_text': 'The molecule is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX902,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,"{'generated_text': 'The molecule is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX28989,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,"{'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 3-(cyclopropylcarbamoyl)propyl group. It has a role as a bacterial metabolite. It is a member of cyclopropanes, a monocarboxylic acid, a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1666,CCCCCCCCCCCCCC(=O)O,"{'generated_text': 'The molecule is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX1668,O=C(O)C(Br)(Br)Br,{'generated_text': 'The molecule is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid.'}
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX7797,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate 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,TOX279,C=C(C)CCl,"{'generated_text': 'The molecule is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.'}"
+0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,"{'generated_text': 'The molecule is a member of the class of tetrahydrofurans that is tetrahydrofuran-2-ol in which the hydrogen attached to the 2-hydroxy group has been replaced by a 4-chlorophenyl group. It is a member of tetrahydrofurans, a member of monochlorobenzenes, a tertiary alcohol, a member of phenols 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,TOX7899,Cc1cccc(S(=O)(=O)[O-])c1C,"{'generated_text': 'The molecule is a 1,2-benzoxanesulfonate that is the conjugate base of 1-piperideine-6-sulfonic acid. It is a conjugate base of a 1-piperideine-6-sulfonic acid.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.0,TOX24206,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester obtained by deprotonation of the carboxy groups of cyclohexylsuccinyl-carboxylic acid; major species at pH 7.3. It is a cyclohexanecarboxylate ester, a tetracarboxylic acid anion and a N-acyl hemiaminal. It is a conjugate base of a cyclohexylsuccinyl-carboxylic acid.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,TOX6309,Cc1cc(C)cc(N)c1,{'generated_text': 'The molecule is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. 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,TOX25552,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],"{'generated_text': 'The molecule is a steroid acid anion that is the conjugate base of cholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cholic acid.'}"
+0.0,,0.0,,0.0,,0.0,,0.0,,0.0,,TOX14773,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,"{'generated_text': 'The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX29322,CCCC[n+]1cccc(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,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX28563,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary carboxamide 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,TOX26110,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenylcyclohexyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a sulfonamide, a member of cyclohexanols and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX8010,CCOC(=O)CC([O-])C(=O)OCC,"{'generated_text': 'The molecule is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic 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,TOX9302,CCCCCC(CO)CCC,"{'generated_text': 'The molecule is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,TOX6174,C=CCN(CC=C)CC=C,{'generated_text': 'The molecule is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.'}
+0.0,,,,,0.0,,,0.0,,,1.0,TOX26880,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4,"{'generated_text': 'The molecule is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding hydroxy group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a member of pyrrolidin-2-ones, a N-alkylpyrrolidine, a tertiary amino compound and a secondary amino compound. It derives from a spirapril.'}"
+,,,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,TOX5534,Cc1coc2c1CCC(C)C2,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a methyl group at position 2, a cyclopentyl group at position 5 and a methylidene group at position 1. It is a member of oxanes, an olefinic compound and a monocyclic heteroarene.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,TOX2082,CC(=O)Nc1ccccc1O,{'generated_text': 'The molecule is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine 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,TOX3938,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,"{'generated_text': 'The molecule is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX527,O=NN1CCN(N=O)CC1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of pyrazoles and a methyl ester. It derives from a hydride of a 1H-pyrazole.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX21328,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,"{'generated_text': 'The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the hydroxy group of ethylene glycol. It is a protic solvent used for the treatment of small-grain cereals. It has a role as a protic solvent. It is a dicarboxylic acid monoester and a trichlorobenzene. It derives from an ethylene glycol and a 2,4-dichlorophenol.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX6564,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by 2-ethylhexanoic acid. It has a role as a flavouring agent. It is a triglyceride and a hexanoate 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,TOX5963,CCCSC(=O)Cl,"{'generated_text': 'The molecule is a thia fatty acid acid consisting of propionic acid with a chloro substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has a role as a phytotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-chloropropionate.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26561,NCc1ccccc1Sc1ccccc1CO,{'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.'}
+0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1309,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,"{'generated_text': 'The molecule is a pyridazinone that is N-methyl-2-pyridazin-3(2H)-one substituted by a chloro group at position 5, a hydroxy group at position 1 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 organochlorine compound and a member of cyclohexanones.'}"
+,,,,,,,0.0,,0.0,,,TOX25820,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],"{'generated_text': 'The molecule is a peptide anion that is the conjugate base of yersiniabactin, obtained by deprotonation of the carboxy group. It is a conjugate base of a yersiniabactin.'}"
+0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,TOX1304,NCCS(=O)(=O)O,{'generated_text': 'The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX24958,C[Si](C)(C)O[Si](O)(O)O,"{'generated_text': 'The molecule is a silyl ether that is hexane-1,2-diol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of silyl ethers. It derives from a hexane-1,2-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,TOX25576,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of (R)-dihydrosecodine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrosecodine.'}"
+0.0,,0.0,0.0,1.0,0.0,,,0.0,,1.0,,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,{'generated_text': 'The molecule is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX3743,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).'}
+0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX3748,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
+1.0,1.0,0.0,,1.0,,0.0,,0.0,0.0,0.0,0.0,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,"{'generated_text': 'The molecule is a quaternary ammonium ion that is the bis-choline ester of ethyl N-methyl-1-naphtho[2,3-c]pyridine. It has a role as a cholinergic antagonist, an antiemetic and a muscarinic antagonist.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,,TOX21680,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,"{'generated_text': 'The molecule is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorobenzyl)-2,2-dimethylaniline. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an organobromine compound.'}"
+0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX22080,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,"{'generated_text': 'The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.'}"
+0.0,0.0,0.0,,,0.0,,,,,,,TOX20243,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexane-1,3-diol in which one of the hydrogens at position 2 is substituted by a 1-(p-chlorophenyl)ethyl group (the S,S stereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of cyclohexanols, a secondary amino compound and a member of monochlorobenzenes.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21,{'generated_text': 'The molecule is the radioactive isotope of phosphorus with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of phosphorus.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX24561,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-methylpropanoic acid with the amino group of 3-chloropentan-2-one. It is a tertiary carboxamide and a monocarboxylic acid amide.'}
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,0.0,0.0,TOX21046,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,"{'generated_text': 'The molecule is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, a secondary allylic alcohol, an epoxy monocarboxylic acid and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 19-hydroxythromboxane A2(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,TOX26096,CN(C)CCc1ccc(O)cc1,{'generated_text': 'The molecule is a tertiary amino compound that is propan-1-amine which carries a hydroxy group at position 3. It is a tertiary amino compound and a member of ethanolamines. It is a conjugate base of a 3-hydroxy-3-methylpentan-1-aminium.'}
+,0.0,,0.0,0.0,0.0,0.0,,0.0,,0.0,1.0,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propionylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX26324,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,"{'generated_text': 'The molecule is a member of the class of indoles that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2R,3S)-2,3-dimethyl-1,3-thiazolidin-4-yl group at position 3 and by a (1H-pyrrol-2-yl)methylidene group at position 5. It is a member of indoles, a pyrrolopyrazine and a sulfonamide.'}"
+0.0,0.0,1.0,1.0,0.0,0.0,,1.0,0.0,1.0,1.0,0.0,TOX6572,CC(C)(C)NSc1nc2ccccc2s1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]thiophene substituted by a methyl group at position 1 and a tert-butylsulfanediyl group at position 4. It is a metabolite of the insecticide thianthogalen. It has a role as a marine xenobiotic metabolite. It is an organosulfur heterocyclic compound and an organosulfur heterocyclic compound.'}"
+0.0,0.0,0.0,,,0.0,,,0.0,1.0,,,TOX15180,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,TOX7586,C=C(C)C(=O)OCC[N+](C)(C)C,{'generated_text': 'The molecule is an acylcholine obtained by formal condensation of the carboxy group of 2-methylbutanoic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from a 2-methylbutyric acid.'}
+1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1188,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.'}
+1.0,0.0,0.0,,,0.0,,,0.0,,0.0,0.0,TOX2630,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-([4-(4-methoxy-3-oxo-3H-xanthen-9-yl)propan-2-yl]aminooxy)ethyl]methane-1,3-diol. An anticholinergic, it is used in the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a muscarinic antagonist, an antispasmodic drug and a bronchodilator agent. It is a quaternary ammonium 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,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by methyl groups at positions 9 and 10, and by a hydroxy group at position 2. It is a member of acridines, a tertiary amino compound and a member of phenols.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25770,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine substituted by a hydroxy group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,,,0.0,TOX25774,CC(C)NC(C)Cc1ccc(I)cc1,{'generated_text': 'The molecule is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.'}
+,,1.0,,0.0,0.0,0.0,,0.0,0.0,1.0,0.0,TOX13008,O=C=Nc1ccc(Cl)c(Cl)c1,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a chloro group at position 2 and by an allyl group at position 5. It is a member of pyridines, an organochlorine compound and a semicarbazone.'}"
+0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX12358,CCNC(=O)NC(=O)/C(C#N)=N/OC,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent.'}"
+0.0,0.0,1.0,,1.0,0.0,0.0,,0.0,,,0.0,TOX12359,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexane in which a hydrogen attached to each of the nitrogens is replaced by a cyclopropyl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a member of cyclohexanols and a primary amino compound.'}"
+0.0,0.0,0.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,1.0,TOX17208,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of cyclohexyltetrahydrophthalic acid. It is a conjugate base of a cyclohexyltetrahydrophthalic acid.'}
+1.0,0.0,1.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX5536,S=c1[nH]c2ccccc2[nH]1,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine carrying an oxo substituent at position 3 and two methyl substituents at positions 1 and 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a member of benzotriazines and an organosulfur compound.'}"
+0.0,0.0,0.0,0.0,,,0.0,1.0,0.0,0.0,0.0,0.0,TOX6849,OC/C=C/CO,"{'generated_text': 'The molecule is a 2-penten-1-ol in which the double bond has (E)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has a role as a human metabolite, a fragrance, a plant metabolite, an insect attractant, a flavouring agent and a mammalian metabolite. It is a 2-penten-1-ol and a volatile organic compound.'}"
+0.0,0.0,1.0,1.0,,,0.0,1.0,0.0,,1.0,0.0,TOX11458,OCc1c[nH]c2ccccc12,{'generated_text': 'The molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a methyl 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,TOX22356,c1ccc(CCCc2ccccn2)cc1,{'generated_text': 'The molecule is a tertiary amino compound that is cyclohexanamine in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a tertiary amino compound and an amino alcohol. It derives from a hydride of a cyclohexane.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX25342,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,"{'generated_text': 'The molecule is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX1530,O=C1CCCCC1Cl,"{'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.'}"
+0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,TOX27855,O=C(c1ccccc1)c1ccccc1O,{'generated_text': 'The molecule is a cyclohexenecarboxylate ester that consists of 4-hydroxycyclohex-2-ene-1-carboxylic acid bearing a cyclohexyl substituent at position 1. It is a cyclohexenecarboxylate ester and a tetrahydrofuranone.'}
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,TOX25984,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,"{'generated_text': 'The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-D-galactosamine.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX25989,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,"{'generated_text': 'The molecule is a the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It contains a fentanyl.'}"
+0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,TOX3395,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.'}"
+1.0,1.0,0.0,0.0,1.0,1.0,0.0,,0.0,,0.0,0.0,TOX563,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an androstane.'}
+0.0,0.0,0.0,1.0,,0.0,0.0,,0.0,,1.0,0.0,TOX561,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl,"{'generated_text': 'The molecule is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has a role as a persistent organic pollutant and a proinsecticide. It is an organochlorine insecticide and an organochlorine compound.'}"
+0.0,0.0,,,0.0,0.0,,,,0.0,,0.0,TOX25181,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which the nitrogens atoms are substituted by a 1-(2-benzylpiperazin-1-yl)ethyl group, while the hydrogen attached to the nitrogen is substituted by a 2,4-dihydro-1,5-benzodioxin-2-yl group. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a serotonin uptake inhibitor. It is a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a member of benzodioxoles.'}"
+1.0,1.0,0.0,,1.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,TOX2377,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,{'generated_text': 'The molecule is a 3beta-hydroxy steroid that is estr-5(10)-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.'}