diff --git "a/data2/hiv/valid.csv" "b/data2/hiv/valid.csv"
new file mode 100644--- /dev/null
+++ "b/data2/hiv/valid.csv"
@@ -0,0 +1,4114 @@
+smiles,activity,HIV_active,molt5
+O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a p-(dimethylamino)phenyl group. It is a member of phosphonic acids and a primary amino compound. It derives from a methylphosphonic acid.'}
+CC(C)CCS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.'}
+CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC,CI,0,{'generated_text': 'The molecule is a member of the class of phosphoramidates that is hexadecanoic acid in which one of the amino groups has been converted into the corresponding octadecyl ether. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.'}
+S=C1NCCS1,CI,0,"{'generated_text': 'The molecule is an inorganic heterocyclic compound that is a fusion product between benzene and thiazole. The parent of the class of thiazolidines. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+[N-]=[N+]=CC(=O)OCC(N)C(=O)O,CI,0,"{'generated_text': 'The molecule is an organic sodium salt comprising equal numbers of sodium and guanidinoacetate ions. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It contains a guanidinoacetate.'}"
+CCCCCOB(OCCCCC)OCCCCC,CI,0,{'generated_text': 'The molecule is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite.'}
+CC(C)C(C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.'}
+O=S(=O)(O)CO,CI,0,{'generated_text': 'The molecule is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.'}
+O=S(=O)(O)CC(S(=O)(=O)O)S(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of thiosulfates that is the tetrasodium salt of 3-diphospho-1,3-thio-D-thiosulfic acid. It has a role as a reducing agent and a bleaching agent. It is a sulfate salt and a member of thiosulfates. It contains a 3-diphospho-1,3-thio-D-thiosulfate(2-).'}"
+CN(C)c1ccc(N=O)cc1,CI,0,"{'generated_text': 'The molecule is a nitrosamine that is N-methylpyrimidin-2-amine substituted by a nitroso group at position 4. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a tertiary amino compound and a member of pyrimidines.'}"
+CCC(C)OC(=O)c1ccccc1C(=O)O.COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5C4C3,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of cyclobutane-1-carboxylic acid with the hydroxy group of 2-(1,3-benzodioxol-5-yl)ethyl methyl carbonate. It is a member of benzodioxoles, a carboxylic ester, a cyclic ether and a methyl ester. It derives from a cyclobutane-1-carboxylic acid.'}"
+CCCCN=c1ssc(=O)n1CCCC,CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is N-butylpyrrole substituted by a pentanoyl group at the nitrogen atom. It is an aromatic amide and a member of pyrroles.'}
+CCS(=O)(=O)c1cc(O)nc(O)n1,CI,0,"{'generated_text': 'The molecule is a pyrimidine having a 3-sulfooxymethyl group at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sulfonic acid and a member of pyrimidines. It derives from a uracil. It is a conjugate acid of a pyrimidine(1-).'}"
+Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a methyl group and a hydrogen adjacent to one of the nitrogens of the pyrazine ring are replaced by a chloro and a methyl group, respectively. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a carcinogenic agent, a central nervous system depressant and a drug allergen. It is a member of pyrazines, an organochlorine compound and a member of methylpyridines. It derives from an amiloride.'}"
+c1ccc2c(c1)SC1=[S+][Cu-3]3([S+]=C4Sc5ccccc5N43)N12,CI,0,"{'generated_text': 'The molecule is a symmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.'}"
+Oc1c(Cl)cc(Cl)c2cccnc12,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.'}
+O=C1OC(=O)C2C1C(c1ccccc1)N1C3C(=O)OC(=O)C3C(c3ccccc3)N21,CI,0,"{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 4-carboxy-1-(2-hydroxyethyl)-2,5-dioxoimidazolidin-1-one with benzoic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a member of 1,3-benzoxazoles, a carboxylic ester, a cyclic ketone, a member of pyrroles and a monocarboxylic acid amide. It derives from a proviolaceinone.'}"
+Cc1ccc(S(=O)(=O)Nc2cccc3c(O)ncnc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).'}"
+CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-(2,6-dichlorobenzyl)-2-(ethylamino)hexane-1-sulfonamide in which the sulfonamide nitrogen is substituted by a 1-hydroxypropyl group. It is a sulfonamide, a dichlorobenzene, a tertiary amino compound and a primary alcohol.'}"
+O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a sulfone. It derives from a chlorobenzene.'}"
+O=C(O)c1ccc(S(=O)(=O)O)o1,CI,0,{'generated_text': 'The molecule is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).'}
+CC1CCCC2(C1)OCC(O)CO2,CI,0,{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-menthane with the hydroxy group of cyclopentanecarbaldehyde. It is a bridged compound and a cyclic acetal.'}
+Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,CM,1,"{'generated_text': 'The molecule is a tetrahydrofolyl lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an oxalate ester, a cyclic ketone, an enol, an enone, a tetrahydrofolyl ester, a member of phenols and a primary alcohol. It derives from a lactucin and an oxalic acid.'}"
+O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a formyl group at position 3, a hydroxy group at position 5 and a quinolin-3-yl group at position 2'. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of quinolines, a member of pyrroles, an aldehyde and a member of cyclopropanes.""}"
+O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazole having a nitro group at position 2- and a hydroxy group at position 4. It is a member of 1,3-oxazoles and a gamma-lactone. It is a conjugate acid of a 4-hydroxy-4-nitrophenylpyruvate.'}"
+Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,CM,1,"{'generated_text': 'The molecule is a organobromine compound that is dibenzodioxine carrying four sulfo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.'}"
+N#CN(CS(=O)(=O)O)C(=N)N,CI,0,{'generated_text': 'The molecule is a member of guanidines and an organosulfonic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion.'}
+CC(CN(C)C)Sc1nnc(SC(C)CN(C)C)s1,CI,0,"{'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 dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.'}"
+Ic1nc(-c2ccccc2)[nH]c1I,CI,0,"{'generated_text': 'The molecule is a five-membered monocyclic heteroarene composed of four CH units and one nitrogen atom. The parent of the class of cyclohexanecarboxylic acids. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of cyclohexanols.'}"
+Cc1cc(=O)oc2cc(O)ccc12,CI,0,"{'generated_text': 'The molecule is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.'}"
+COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O,CA,1,"{'generated_text': 'The molecule is a guanidine derivative that is a hexaamidino-1,3,5-triazine which is substituted by a [(1,3,4-triazin-2-yl)carbonyl]nitrilo group, amino group and sulfo group at positions 1,3,5 and 6, respectively. It is a guanidinium ion, a member of guanidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic.'}"
+CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion, an arenesulfonic acid, a tertiary amine and a member of pyridines. It has a role as a fluorochrome.'}"
+CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a steroid that is methylestrone in which the methyl group at position 4 has been replaced by a keto group. It has a role as an immunological adjuvant, an antineoplastic agent, an anti-inflammatory agent, an anabolic agent, a sedative and a neuroprotective agent. It is a steroid, a ketoxime and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.'}"
+CC1=CC(C)=Nc2cc(Cl)ccc2N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3 and 4 are replaced by methyl and chlorine, respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a tertiary amino compound and an organochlorine compound.'}"
+N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a 3,5-dimethylphenyl group at positions 2 and 6. It is a member of pyridines and a member of benzenes.'}"
+OC1CN=C2C=CC=CN2C1,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole.'}
+CC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)C,CI,0,{'generated_text': 'The molecule is a diketone that is adipic acid substituted by methyl groups at positions 2 and 5. It is a diketone and a 3-oxo monocarboxylic acid. It derives from an adipic acid.'}
+Cc1cnc2cc(Cl)ccc2c1NCCN(CC(C)C)CC(C)C.O=P(O)(O)O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.'}
+CCOC(=O)COc1c(C)cc(SSc2cc(C)c(OCC(=O)OCC)c(C)c2)cc1C,CI,0,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.'}"
+O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,CI,0,{'generated_text': 'The molecule is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.'}
+CCCCCCCCCCCC(C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid that is malonic acid substituted with a heptadecanoyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid.'}
+COc1ccc(C(C#N)=Cc2cccc([N+](=O)[O-])c2)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-methylethanamine substituted by a cyano group at position 2. It has a role as an environmental contaminant and a xenobiotic. It is a member of pyridines, a nitrile and a C-nitro compound.'}"
+Nc1cccc(P(N)(N)=O)c1,CI,0,{'generated_text': 'The molecule is a member of the class of phosphonic acids that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion.'}
+NC(CSSCC(N)C(=O)O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of thiomorpholines that is thiomorpholine-3-carboxylic acid in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of thiomorpholines, a monocarboxylic acid and a thiomorpholinemonocarboxylic acid.'}"
+OC(c1ccccn1)c1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a 1,2,4-trioxolane that is 1,2,4-trioxolane substituted by a 2-chloroethyl group at position 2. It has a role as a metabolite. It is a 1,2,4-trioxolane, an organochlorine compound and a member of monochlorobenzenes.'}"
+CC(=O)c1c(O)nc2cc(Cl)ccc2c1O,CI,0,"{'generated_text': ""The molecule is an organochlorine compound that is 4,4'-dihydroxyacetamide in which the hydrogens at positions 2 and 2' are replaced by hydroxy groups. It has a role as a metabolite. It is a tautomer of a 2-hydroxy-4,4'-dihydroxyacetamide zwitterion.""}"
+COc1ccc2nc3c(c(NCCCN(C)C)c2c1)CCCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 3-(dimethylamino)propyl group at position 9. It has a role as a semiochemical, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and an antihypertensive agent. It is a member of beta-carbolines, a tertiary amino compound and a primary amino compound.'}"
+CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is 1H-2,1,3-benzothiazine 1,1-dioxide substituted by a methyl group at position 3 and an isopropyl group at position 6. It is a benzothiazine and a sulfone.'}"
+COc1ccc(C(=O)C2=NON3OC23C(=O)c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted at positions 3, 5, and 7 by morpholin-4-yl, methyl, and methoxy groups, respectively. It is an aromatic ether, a member of morpholines, an oxazolidinone, a member of morpholines and a tertiary carboxamide.'}"
+NC(=O)NCOC(=S)SSSC(=S)OCNC(N)=O,CI,0,"{'generated_text': 'The molecule is an organic disulfide and 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 methomyl.'}"
+CCC1(CC)COP(=S)(S)OC1,CI,0,"{'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 hydride of a 1,2-dibutylpyrimidin.'}"
+CC(C)N1CSC(=S)NCCNC(=S)SC1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which a hydrogen attached to the amino group has been replaced by a thiol group. It is a thiocarbamic acid and a member of dithiocarbamic acids. It derives from a dimethylcarbamic acid.'}
+O=C(c1ccccc1)N1CN(C(=O)c2ccccc2)CN(C(=O)c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is an enamide obtained by formal condensation of the carboxy group of 1-(2-cyclohexylbenzoyl)-5-(2,4,6-triazanonyl)piperazine with the amino group of 1-(2-aminoethyl)-2,6-dimethylpiperazine. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an aromatic amide and a tertiary carboxamide.'}"
+S=C(NC1CCCCC1)SSSC(=S)NC1CCCCC1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N-cyclohexyl-DL-cysteine. It is an organic disulfide and a member of cyclohexanols. It derives from a N-cyclohexyl-L-cysteine.'}
+CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,CI,0,"{'generated_text': 'The molecule is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.'}"
+CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,CI,0,{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.'}
+COc1ccc(C(C#N)=Cc2ccc(N(C)C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-methoxyphenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a tertiary alcohol.'}"
+Cc1ncc2c(c1O)COC2=O,CI,0,"{'generated_text': 'The molecule is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It derives from a 5-pyridoxic acid.'}"
+CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3n(-c3ccccc3)c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic amine and a tertiary amino compound.'}"
+Cc1ccc(C(=O)O)c(O)c1,CI,0,{'generated_text': 'The molecule is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.'}
+COc1cc(C2CC(=O)c3ccccc3O2)ccc1O,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a hydroxy group at position 1 (the 1R,4S stereoisomer). Isolated from the soft coral Sinularia microclavata, it exhibits cytotoxic activities against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is an epoxide, a cyclic ketone, an ether and a secondary alcohol.'}"
+CCCCN(CCCC)NC(=S)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of thiocarbamic acids that is thiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a 4-ethyl-1-(ethylamino)butyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of thiocarbamic acids and a tertiary amino compound.'}
+CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)OC)c4n1[Cu-3]31n3c(c(C)c(CC)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)OC)=C2C,CI,0,"{'generated_text': 'The molecule is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.'}"
+CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CI,0,"{'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.'}"
+O=C1CC(=O)N(CCc2ccncc2)C(=O)N1CCc1ccncc1,CI,0,"{'generated_text': 'The molecule is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by allyl and 4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl groups respectively. It is a member of pyrazolidines, a cyclic ether and a peptide.'}"
+C=Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.'}"
+c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-aza-7-cyclohexylhept-1-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer). It is a member of octahydronaphthalenes and a tertiary amino compound.'}"
+Sc1cnnc2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+CC1CCC(=NNS(=O)(=O)c2ccc(N)cc2)CC1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of 5-phenyltetrahydropyridazine with a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It is a sulfonamide and a pyridazine.'}"
+CCC1(O)CCCC2C3CCC4CC(=O)CCC4(C)C3C(=O)CC21C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3-oxocyclohexanone substituted at position 3 by a 3-oxopropyl group. It has a role as an anti-inflammatory drug. It is a member of cyclohexanones, a cyclic ketone and an enone.'}"
+C=Cc1ccccn1,CI,0,"{'generated_text': 'The molecule is a vinylarene that is cyclohexene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.'}"
+N=C(N)Nc1ccc(-c2ccc(NC(=N)N)cc2)cc1.O=S(=O)(O)O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous sulfoguanine. Used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug and an antineoplastic agent. It contains a sulfoguanine.'}
+O=C(O)CS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).'}
+CC(=O)C1=C(C)C2=Cc3c(C(C)=O)c(C)c4n3[Fe-3]35(Cl)n6c(c(C)c(CCC(=O)O)c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)O)=CC1=[N+]25,CM,1,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cladofulvin, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cladofulvin.'}"
+S=C1NCCNC(=S)SS1,CI,0,"{'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-).'}"
+CC1(C)c2ccccc2-c2nc3ccccc3cc2C1N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a dimethylaminomethyl group at the 2-position and a (1-methylpiperidin-2-yl)ethyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.'}"
+CCN(CC)CCOc1ccc(C(O)(Cc2ccc(OC)cc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 2, a methoxy group at position 5 and a prenyl group at position 6. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of oxolanes, a member of phenols, an aromatic ether and a tertiary amino compound.'}"
+CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,CI,0,"{'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.'}"
+O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of bromhexine. It is used as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a bromhexine.'}"
+CCOS(=O)(=O)O.CC[N+]1(C)CSC(=S)N(C)C1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion and a member of thiocholines. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite.'}"
+O=C(O)C1CC2=C(CN1)Cc1ccccc12,CI,0,"{'generated_text': 'The molecule is a hydroxytryptamine that is indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human urinary metabolite. It is a hydroxytryptamine, an indole alkaloid, an organic heterobicyclic compound and a member of tryptamines. It derives from an indole.'}"
+O=C(O)C1S[Bi](SC(C(=O)O)C(S[Bi]2SC(C(=O)O)C(C(=O)O)S2)C(=O)O)SC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a thiazide that is 4,5,6,7-tetrahydrothiazine-1,4-dione in which the hydrogens at positions 4 and 6 are replaced by mercapto and carboxy groups, respectively. It has a role as an antibacterial drug and a metabolite. It is a thiazide, a thiazide and a monocarboxylic acid. It is a conjugate acid of a thiazide(2-).'}"
+Oc1ccc(CCC2CCNc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine.'}"
+c1ccc2c(c1)CCN(NCCN1CCCC1)C2,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional methyl substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+CC(=O)NC(CC(C)C(C)=O)C(=O)O,CI,0,{'generated_text': 'The molecule is a glutamic acid derivative that is glutamic acid substituted by a methyl group at position 4. It has a role as a metabolite. It derives from a glutamic acid.'}
+CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12,CI,0,"{'generated_text': 'The molecule is a benzoate ester resulting from the formal condensation of the hydroxy group of the carboxy group of 1-methyl-4-(3-methylpiperidin-1-yl)piperidine-4-carboxylic acid with the hydroxy group of 1-benzofuran-2-ol. It is a member of 1-benzofurans, a benzoate ester, a tertiary amino compound, an aromatic ether and a cyclic ketone.'}"
+C=C(C)COC(=O)C1CC2OC2CC1C(=O)OCC(=C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is cyclopentane-1,3-dione substituted by a 2-methylbut-3-en-2-yl group at position 4 and a pent-3-en-1-yl group at position 5. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a member of cyclopentanones and a cyclopentanone.'}"
+C=C(C)COC(=O)C1C2CC(C3OC23)C1C(=O)OCC(=C)C,CI,0,"{'generated_text': 'The molecule is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone.'}"
+CCCCOP(=S)(OCCCC)SC1(SC)SSC=C1CC(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol.'}"
+Cc1c(Cl)c(=O)oc2cc(O)ccc12,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of tetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+O=C(CCBr)N1CCN(C(=O)CCBr)CC1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.'}"
+O=C(O)C1C2c3ccccc3C(O)C1(C(=O)O)c1ccccc12,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic monoterpene ketone, a beta-diketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+Cc1ccc([B-2]2(c3ccc(C)cc3)=NCCO2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group.'}"
+N=C1N(c2ccccc2)C(N)(N)SSC(N)(N)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N-(2,4-diaminoanilino)-N-methyl-N-[(3-sulfanylpropan-2-yl)oxy]methylguanidine. An organic disulfide and a member of guanidines. It is a conjugate base of a guanidinium.'}"
+NNC(=S)SSC(=S)NN,CI,0,"{'generated_text': ""The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N'-monothiocarboxylic acid with the hydrazino groups of two molecules of cysteamine. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a hydrazone, a member of thiocarboxamides, an organic disulfide and a monothiocarboxylic acid.""}"
+CN(C)C(=O)C(CC[N+]1(C)CCCC12CCCCC2)(c1ccccc1)c1ccccc1,CI,0,"{'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.'}"
+O=C1CCC2N[Cu-2](O1)OC2=O,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a hydroxy group at position 8 and a methylenedioxy group across positions 6 and 7. 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.'}
+COc1cc(OC)cc(C2(C(=O)O)CCN(C)CC2)c1,CI,0,"{'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 methoxy group, and the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a tertiary amino compound.'}"
+CN(C)CCOCn1nnc2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a 3-(dimethylamino)propoxy group at position 4 and a methyl group at position 2. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.'}
+ClCC=CC[N+]12CN3CN(CN(C3)C1)C2,CI,0,"{'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.'}"
+CC1(C)OC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups at position 2 and by an isopropyl group at position 5. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of oxazolidines and a cyclic ketone.'}"
+CN(CC(O)C(O)CN(C)C(=S)S)C(=S)S,CI,0,"{'generated_text': 'The molecule is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane.'}"
+CC(=O)Nc1ncc([N+](=O)[O-])s1,CI,0,{'generated_text': 'The molecule is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsulfanyl groups It is a member of acetamides and an organosulfide. It derives from a paracetamol.'}
+CN(C)c1ccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, a dimethylamino group at position 3 and a methyl group at position 6 (the 1S enantiomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols, a secondary alcohol and a tertiary amino compound.'}"
+CCOP(=S)(S)OCC.C[S+]=c1cc(-c2ccccc2)ss1,CI,0,"{'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 hydride of a 1,2-dithiolane.'}"
+O=C(O)CCc1ccc(NC(=O)CN(CCO)CCO)cc1,CI,0,"{'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 primary alcohol and a secondary carboxamide.'}"
+COC(=O)C1C(=O)N(C)c2cc(C)c(C)cc2C1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione substituted by a methoxycarbonyl group at position 4 and an isopropyl group at position 5. 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 pyrrolidin-2-ones and a methyl ester.'}"
+CSC(=Nc1cc2ccccc2c2ccccc12)NC#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1,2,4-triazol-1-yl group. It is a nitrile, a member of triazoles and a member of hydrazines. It derives from a hydride of a tetrahydrotriazole.'}"
+C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=[N+]([O-])O,CI,0,"{'generated_text': 'The molecule is a berberine alkaloid that is berbine substituted by a hydroxy group at position 10. It has a role as a metabolite. It is a berberine alkaloid, an organic heteropentacyclic compound and an organic cation. It derives from a berbine.'}"
+Cc1ccc2cc1NC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)C(=O)N2,CI,0,{'generated_text': 'The molecule is an oligopeptide composed of two piperazine units joined by peptide linkages. It has a role as a metabolite. It derives from a piperazine.'}
+O=C1Nc2ccc(cc2)Cc2ccc(cc2)NC(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)Cc2ccc(cc2)NC(=O)N2CCN1CC2,CI,0,"{'generated_text': 'The molecule is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-carbamimidoylphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethylquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic amine and a member of ureas.'}"
+C=C(C)CN(CC(=C)C)C(=N)OCC1CCCO1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and a primary alcohol. It derives from a N-phenylacetamide.'}"
+COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC(C)=O)C(OC5CC(O)C(OC)C(C)O5)C(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(=O)C(C)C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,CI,0,"{'generated_text': 'The molecule is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetyloxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.'}"
+O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1,CI,0,{'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 epitope. It is a member of morpholines and a C-nitro compound.'}
+Nc1ccc(S(=O)(=O)C(=O)O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonic acid derivative obtained by condensaton of the sulfo group of 4-aminobenzoic acid with the carboxy group of oxalic acid. It has a role as a hapten. It is a sulfonic acid derivative and a monocarboxylic acid. It derives from a benzoic acid and an oxalic acid.'}
+CSc1cnnc2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]pyridine which is substituted by a methylsulfanediyl group at position 2. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical and a plant growth retardant. It is an organic heterobicyclic compound, an oxacycle and a cyclic ether.'}"
+COc1cc2nncc(SC)c2cc1OC,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a methoxy group. It is a thienopyrimidine, an ether and a thienopyrimidine.'}"
+Cn1c(=O)cc(O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.'}"
+Cc1cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 5H-benzocycloheptene bearing four hydroxy substituents at positions 1, 3, 4 and 5 as well as an N-methyl substituent. It has a role as an antibacterial agent, an antioxidant, an anti-inflammatory agent, a metabolite, an antiviral agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols and a member of cycloheptenes.'}"
+O=C(C=Cc1ccccc1)c1ccc(Oc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite.'}"
+Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12,CI,0,{'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.'}
+CN1C2CCC1CC(O)C2,CI,0,{'generated_text': 'The molecule is a cyclic terpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic terpene ketone. It derives from a camphor.'}
+N=C(OC1CCCCC1)N1CCCC1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a cyclohexyl group at position 1 and by a pyridin-4-yl group at position 3. It is a metabolite of the drug selexipag. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrrolidines and a member of pyridines.'}
+Nc1cccc2cn[nH]c12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.'}"
+Oc1ccccc1SSc1ccccc1O,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylcyclohexane. It is an organic disulfide and a member of sulfamic acids.'}
+O=C(Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)c(S(=O)(=O)O)cc2c1)c1ccccc1,CM,1,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazole substituted by a sulfo group at position 2 and a 5-(cyclohexyloxy)-2-sulfophenyl group at position 5. It is a member of 1,3-oxazoles, a sulfonic acid and an arenesulfonic acid. It is a conjugate acid of a naphthalene-1,3-disulfonate.'}"
+Cc1cc(NC(=O)c2ccc(N)cc2)ccc1N=Nc1ccc2c(O)c(N=Nc3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 3-(hydroxyimino)-4-sulfophenyl and cyclohexyl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazines, an arenesulfonic acid, a sulfone and a member of cyclohexanones.'}"
+COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5c(N)ccc6cc(S(=O)(=O)O)ccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O,CA,1,"{'generated_text': 'The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).'}"
+CC1(c2ccccc2)OC(=O)c2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopropanes that is epsilon-caprolactam which carries a cyclopropyl group at position 3. It derives from an epsilon-caprolactam.'}
+CCOC(=O)C1=C2N=C(O)C(C(=O)OCC)=C2N=C1O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1H,10H-pyrano[4,3-b]pyrano[3,2-g]quinoline substituted by an ethoxycarbonyl group at position 6, hydroxy group at position 5 and a propan-2-yl group at position 2. It is isolated from the fungus Aspergillus niger and exhibits antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and an Aspergillus metabolite. It is a methyl ester, an organic heterobicyclic compound, a cyclic ketone, a polyphenol, an ethyl ester and a tertiary alpha-hydroxy ketone.'}"
+COc1c2occc2cc2ccc(=O)oc12,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-methoxybenzaldehyde 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.'}"
+O=C1CCCCCCCCCCCC(=O)OCCO1,CI,0,{'generated_text': 'The molecule is a fatty acid methyl ester of myristic acid. It has a role as a human metabolite. It is a fatty acid methyl ester and a primary alcohol. It derives from a tetradecanoic acid.'}
+CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by a 2-acetoxy-3-(2-oxopropyl)butanoyl group at position 2 and by a 3-methylbutanoyl group at position 5. It is a cyclic ketone, an acetate ester, a member of cyclopropanes and an oxacycle.'}"
+CC1=NN(c2ccc(Cl)cc2S(=O)(=O)O)C(=O)C1N=Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1,CM,1,"{'generated_text': 'The molecule is an azo compound that is 4,5-dihydro-1H-1,2,4-triazol-1-one which is substituted at position 5 by a methyl group and at position 3 by a 3-chloro-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group, that in turn is substituted by a methylsulfonyl group at position 4 and by a cyclohexyl group at position 4 (the phenyl group). It has a role as a phenylpyruvate dioxygenase inhibitor, an environmental contaminant and a xenobiotic. It is a member of triazoles, a sulfone, a member of triazoles, a ketone and a member of monochlorobenzenes.'}"
+O=[N+]([O-])c1ccc(N=Nc2c(O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)cc(N=Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c2O)cc1,CM,1,"{'generated_text': 'The molecule is an azaheterocycle sulfate salt that is the tetrakis(N-oxido)ethyl ester of 3,8-dihydro-2H-pyran-5-sulfonic acid. It is a cyanine dye, an azaheterocycle sulfate salt, a quaternary ammonium salt and a member of pyrans. It contains a pyranine(3+).'}"
+O=S(=O)(O)c1cccc(N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1,CM,1,"{'generated_text': ""The molecule is an arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-methoxy-4-oxo the phenyl group at position 2. The disodium salt is the biological stain 'Biebrich scarlet'. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound, a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a Biebrich scarlet(2-).""}"
+O=S(=O)(O)c1cc2nc3c4cccc(S(=O)(=O)O)c4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1Nc1ccccc1,CM,1,{'generated_text': 'The molecule is a cyanine dye and an organic cation. It has a role as a fluorochrome. It derives from a hydride of a cyanine.'}
+Cc1cc(NC(=O)Nc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1,CM,1,"{'generated_text': ""The molecule is a pyridopyrimidine that is 5-methylpyrido[2,3-d]pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by hydroxy groups, and in which the sulfonamide nitrogen is substituted by a 2-sulfophenyl group. The disodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye. It is a member of azobenzenes, a pyridopyrimidine, a sulfone and a member of thiophenes. It is a conjugate acid of a Ponceau S(4-).""}"
+COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc(S(=O)(=O)O)cc5C)c(S(=O)(=O)O)cc4c3)ccc2c1O,CA,1,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of triazolopyrimidines, an amino sulfonic acid, a pyrazolopyrimidine, a secondary amino compound and a sulfooxyribonucleoside.'}"
+Nc1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4O)c4ccc(S(=O)(=O)O)cc34)c3ccc(S(=O)(=O)O)cc23)cc1,CA,1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is an iron(III) chelate of the homodetic cyclic hexapeptide (cycloglycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-(aminocarbonyl)-6-hydroxy-2-methyl-1,3,5-triazin-2-yl]-N(5)-hydroxy-N(5)-[(2Z)-5-(aminocarbonyl)-6-hydroxy-2-methyl-1,3,5-triazin-2-yl]-N(5)-hydroxy-N(5)-[(2Z)-5-(aminocarbonyl)-6-hydroxy-2-methyl-1,3,5-triazin-2-yl]-N(5)-hydroxy-N(5)-[(2Z)-5-(aminocarbonyl)-6-hydroxy-2-methyl-1,3,5-triazin-2-yl]-N(5)-hydroxy-2-(aminocarbonyl)-N(5)-[(2Z)-5-(aminocarbonyl)methyl]benzoic acid. It is a conjugate acid of an iron(3-).'}"
+CSS(=O)(=O)C(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by methyl groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bis(eta(5)-cyclopentadienyl)alkanesulfone. It derives from a diphenyl sulfone.'}
+CN(C)C(C(N)=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is propan-1-amine which carries a methyl group at position 3. It is a tertiary amino compound and an aromatic amine. It is a conjugate base of a 3-methyl-1-aminopropan-1-aminium.'}
+c1ccc(N2N=NC3C4CCC(C4)C32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and cyclopentyl 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 cyclopentanols, a member of triazoles, a cyclopentanes and a tertiary alcohol.'}"
+Cc1n(Cc2ccc([N+](=O)[O-])cc2)c2c([n+]1-c1ccccc1)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1,2,4,6-tetraoxohexahydropyridinium having a methyl substituent at the 1-position and a 4-(1,2,4-triazol-1-yl)butyl substituent at the 4-position. It is a cyanine dye, an organic cation and an iminium ion.'}"
+O=C(NNC(=O)c1ccncc1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of 1,2,4-triazine with the amino group of hydrazine. It has a role as an environmental contaminant and a xenobiotic. It is a carbohydrazide and a tertiary carboxamide. It derives from a 1,2,4-triazine.'}"
+Cc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C,CI,0,{'generated_text': 'The molecule is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1 and a dimethylamino group at position 4. It is a member of phenanthrenes and a tertiary amino compound.'}
+CCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCC,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is the cyclic anhydride of ethyl cyclohexane-1,3-dicarboxylic acid. It has a role as a xenobiotic and an environmental contaminant. It is a cyclic ketone and an ethyl ester.'}"
+C[N+](C)(C)CC1C2C=CC(C2)C1CO,CI,0,"{'generated_text': 'The molecule is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.'}"
+O=C1OC(C(O)CO)C(O)=C1Nc1ccc(S(=O)(=O)c2ncc(NC3=C(O)C(C(O)CO)OC3=O)s2)cc1,CI,0,"{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-carboxy-7-(hydroxymethyl)-2-oxo-4-(hydroxymethyl)-3-oxo-7-(hydroxymethyl)-3,4-dihydro-1H-imidazo[4,5-c]pyridin-2(3H)-one-2-yl acetate. It is the major microspecies at pH 7.3. It is a conjugate base of a chromoxane cyanin R free acid.'}"
+CCC(C)=C1CC(C)(C)N=C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles carrying methyl and isopropyl substituents at positions 2 and 3 respectively. It is a member of pyrroles, a tertiary amino compound and an aromatic amine.'}"
+C=C(C)C1=NC(C)(C)CC1=C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by methyl groups and at positions 3 and 6 by allyl and 1-methylbut-2-en-2-yl groups, respectively. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyridines, an enol and an allylamine fungicide.'}"
+CC1(C)CC2CCC(O)C2C(CCO)N1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two methyl groups at position 4 and a hydroxymethyl group at position 6. It has a role as a plant metabolite. It is a cyclic ketone, a beta-hydroxy ketone and a member of ethanolamines.'}"
+C1COCCO1.CC(C)NC(=N)NC#N,CI,0,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by a 1-cyanoethyl group at position 1. It is a member of ureas and a member of nitriles.'}
+O=C(CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a terpene phosphodiester that is hexadecane-1,6-diol in which the hydrogens at position 2 are replaced by phospho groups. It has a role as a mouse metabolite and a rat metabolite.'}"
+CCC(c1ccc(OC(C)=O)c(CC(Br)CBr)c1)C(CC)c1ccc(OC(C)=O)c(CC(Br)CBr)c1,CI,0,{'generated_text': 'The molecule is a haloalkane that is perbromohexane in which a hydrogen attached to each of the terminal carbons is replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perbromoalkane and a bromohydrocarbon.'}
+CC(C=Cc1ccc(N(C)C)cc1)=NNC(=S)NCC(C)C,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is ethyl 4-methylbenzene-1-thiol in which the hydrogen attached to the sulfur is replaced by a 2,4,4-trimethylpent-3-en-1-yl group. It is a fungicide used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.'}"
+O=C1c2ccccc2-c2cc(N3C(=O)C=CC3=O)ccc21,CI,0,"{'generated_text': 'The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.'}"
+CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a [2-(ethoxycarbonyl)-2-oxoethyl]sulfanediyl group. It is a dipeptide, a methyl ester, an aliphatic sulfide, an oxacycle and a carbamate ester.'}"
+Cc1ccc(-c2cc(-c3ccccc3)[s+]c3ccc(C)cc23)cc1.O=P(O)(O)O,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of neopinone. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a neopinone.'}
+CN(C)CC1CCCC1=O,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of cyclohexane bearing two methyl substituents both attached to the nitrogen. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a tertiary amine and a member of cyclohexanones.'}"
+OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OC2COC(c3ccccc3)OC21,CI,0,"{'generated_text': 'The molecule is a member of the class of 3-benzofurans that is 3-benzofuran substituted by a 1-(2,4-dioxodihydrofuran-3-yl)propoxy group at position 2 and a 1-phenoxypropan-2-yl group at position 5. It is a metabolite of the proinsecticde spirotetramat. It has a role as a drug metabolite. It is a member of 3-benzofurans, an aromatic ether and a member of cyclopropanes.'}"
+CN(C)CC(=O)C1C(=O)N(C)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione substituted by a 3-(dimethylamino)-2-oxoethyl group at the nitrogen atom. It is a metabolite of the herbicide proachlor. It has a role as a marine xenobiotic metabolite. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+CCOC(=O)C(c1ccccc1)[N+](C)(C)C,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-ethoxyethyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is an ethyl ester and a quaternary ammonium ion.'}"
+COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is an aromatic ether, a member of chromones and a member of resorcinols. It derives from a chromone.'}"
+N#CC1C2C=CC(CCC2)C1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-cyclopropyl-2-methyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It is a nitrile and a member of cyclopropanes. It derives from a cyanamide.'}"
+ON=C1CCCC(=NO)C1=NO,CI,0,"{'generated_text': 'The molecule is a isoxazole compound having a 4,5-diphenyl-1,2-oxazol-3-yl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of isoxazoles and a member of 4,5-diphenyl-1,2-oxazoles.'}"
+CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=P(O)(O)O,CI,0,"{'generated_text': ""The molecule is a phosphonic ester that is the resulting from the formal condensation of the carboxy group of N-[15-(9-chloroundecyl)tetrahydrofuran-2-yl]-N',N'-dimethylethanolamine with the hydroxy group of phosphonic acid. A fungicide used to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antifungal agrochemical. It is a phosphonic ester, a tertiary amino compound, a member of monochlorobenzenes and a phosphonic ester. It derives from a 15-(9-chloroundecyl)tetrahydrofuran-2-yl]-N,N'-dimethylethanolamine and a phosphonic acid.""}"
+CCCCN(CCCC)C1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by a cyclohexyl and 4-chlorobenzyl groups. A fungicide used to control powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of piperidines, a tertiary amino compound, a member of monochlorobenzenes, a tertiary amino compound and an olefinic compound.'}"
+COc1cc(NCCCNCC(C)(C)C)c2ncccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(2-methoxyethyl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It is a member of piperidines, a monomethoxybenzene, a member of benzenes, an ether and a secondary amino compound.'}"
+CC(C)CC1NC(=O)C(CC(C)C)N(CO)C1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione substituted by a hydroxymethyl group at position 6 and a 2-methylpropyl group at position 3. It has a role as a human urinary metabolite. It is a hydroxypyrrolidine, a tertiary amino compound and a member of ethanolamines.'}"
+O=C1NNC=Nc2ccc(cc2)S(=O)(=O)c2ccc(cc2)N=CNNC1=O,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-sulfophenyl group attached to the sulfonamide nitrogen. 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.'}"
+NNC(=O)C(O)C(O)C(=O)NN,CI,0,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It derives from a hydrazine and a carbazic acid.'}
+CCCC(NCCCCCCNC(CCC)C(=O)O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.'}"
+CCC(C)c1c(NC(C)=O)o[nH]c1=O,CI,0,{'generated_text': 'The molecule is a pyranone that is pyran-2-one substituted at position 3 by a 2-methylbutyl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a member of pyrans and a ketone.'}
+CCCCCn1cnc2c(S)nc(N)nc21,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at positions 3 and 5 by o- and ethyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a thiadiazole and a thioester.'}"
+CNP1(NC)=NP(NC)(NC)=NP(NC)(NC)=NP(NC)(NC)=N1,CI,0,"{'generated_text': ""The molecule is a guanidinium ion that is the cationic portion of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye.""}"
+CN(c1ccccc1)P1(Cl)=NP(Cl)(Cl)=NP(Cl)(N(C)c2ccccc2)=NP(Cl)(Cl)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of trichlorotriazines that is 1,2,4-trichlorotriazine 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 2,2,6-trimethylcyclohex-1-en-1-yl group. The racemate, a calcium channel blocker, is used in the treatment of hypertension, arrhythmias, and coronary heart disease. It is a trichlorotriazine, a tertiary amino compound and a member of cyclohexanes.'}"
+COc1c(O)cc2c(c1O)C(=O)C1=C(CCCC1)C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CCCCn1[nH]c(=O)ccc1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an ethyl group and the other is replaced by a propyl group. A fungicide, it is used for the control of a wide range of diseases, including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an antifungal agrochemical. It is a pyrrolidinone, a gamma-lactam, a pyrrolidinone and an olefinic compound.'}"
+CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O,CI,0,"{'generated_text': 'The molecule is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a sulfoxide and a secondary carboxamide.'}"
+N=c1[nH]c(=N)c2cnnn2[nH]1,CI,0,"{'generated_text': 'The molecule is a pyrimidine nucleobase that is cytosine in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an alkaloid. It derives from a cytosine.'}"
+CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(O)C(O)C(O)CO,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 3,3-dimethylbutan-2-one substituted by a 2,4-dioxopentyl group at position 4, a hydroxy group at position 5 and a 2-hydroxypropan-2-yl group at position 1. It is isolated from the whole plant of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, a cyclic ketone, an aromatic ketone, a primary alcohol and a cyclic ketone.'}"
+O=C(Nc1nccs1)c1ccc(C(=O)Nc2nccs2)cc1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 4-thioalanine with the thiol group of N-(2,5-dithiomorpholine)phenylglycine. It is a member of piperidines, a N-acylpiperidine, an azabicycloalkane and a thioester.'}"
+Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a bromine.'}"
+Cc1cc2c(cc1C)NC(=O)CC(=O)N2,CI,0,"{'generated_text': 'The molecule is a cyclic peptide that is 6,7-dimethyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[c]pyrrole-1-carboxamide substituted at position 3 by a cyclopropyl group. It has a role as a fungal metabolite. It is a cyclic peptide, a member of pyrroles and a monocarboxylic acid amide.'}"
+C=C(C)P(=O)(OC(C)CCl)OC(C)CCl,CI,0,"{'generated_text': 'The molecule is an organic phosphonate that is the tris(2-chloroethenyl) ester of phosphonic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic phosphonate, a member of chloroethenes and an organochlorine compound.'}"
+CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,CI,0,"{'generated_text': ""The molecule is a cyclopropenyl compound that is 2,3-dihydro-1-benzofuran substituted by methyl groups at positions 3, 5 and 5', a 6-methylhepta-1,3-dien-2-yl group at position 2 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2E,3E,5E stereoisomer). It is isolated from the culture broth of Penicillium sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of 1-benzofurans, a cyclopropenyl compound and a tertiary alcohol.""}"
+CC(CCC(=O)O)CCC(=O)O,CI,0,"{'generated_text': 'The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).'}"
+CC(=O)O.CCC(N)Cc1c[nH]c2ccccc12,CI,0,"{'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 methylamino acid, a member of azulenes and a beta-amino acid. It derives from a propionic acid.'}"
+Cc1c2ccccc2n[c-](CSc2n[nH]c(=S)s2)[n+]1=O,CI,0,{'generated_text': 'The molecule is an organic cation that is tetrazolium substituted with a trimethylsulfanyl group. It has a role as a metabolite. It is an organic cation and a sulfur-containing cation. It derives from a tetrazolium.'}
+COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC,CI,0,"{'generated_text': 'The molecule is a dithioketal that is propane-1,3-dithiol in which the hydrogens attached to both sulfur atoms are replaced by methyl groups. 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 thianthrenes, an organochlorine compound, an organic sulfide, a benzenoid aromatic ether and a dithioketal.'}"
+Sc1nncc(SCc2ccccc2)c1SCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and methylsulfanyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and an aryl sulfide.'}"
+COC(=O)c1ccc(N2CCOS(=O)OCC2)cc1OC(=O)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a pyrimidine ribonucleoside 2',3'-dideoxyribonucleoside that is 5-hydroxymethyl-2'-(pyrimidin-4-yl)uracil in which the hydroxymethyl group at position 2' has been replaced by a methoxy group. It is a thymidine phosphate and a pyrimidine ribonucleoside 2',3'-dideoxyribonucleoside.""}"
+CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO,CI,0,"{'generated_text': 'The molecule is a fatty amide resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of 7-methyl-7-deazaguanine. It is a fatty amide, a N-acylglycine and a methyl-branched fatty amide. It derives from a 7-methyl-7-deazaguanine and a hexadecanoic acid.'}"
+O=C(Nc1ccc(Sc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1)c1ccc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by hydroxy groups and at position 5 by a 4,5-dihydroxy-2-(sulfoamino)-9-hydroxynaphthalen-1-yl group. The sodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of pyrazines, an arenesulfonic acid, a sulfooxynaphthalene, a member of sulfamides, an aromatic ketone and a sulfone. It is a conjugate acid of a Pontamine sky blue 5B(4-).""}"
+NNc1cnnc(O)c1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole substituted by a chloro group at position 3 and a methyl group at position 6. It has a role as a metabolite. It is a member of tetrazoles, an organochlorine compound and a tertiary amino compound. It derives from a hydride of a 1,2,4-tetrazole.'}"
+Oc1cnnc2ccc(F)cc12,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(difluoromethyl)propyl group at position 2. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}
+Sc1ccc2nncc(S)c2c1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a methylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a thienopyrimidine.'}"
+O=c1c(Cl)c(N2CCCCC2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 1, 3 and 4 are replaced by p-chlorophenyl groups. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a member of pyrazoles, a member of monochlorobenzenes and an olefinic compound.'}"
+O=c1c(SCc2ccccc2)c(N2CCCCC2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a (2-methylpiperidin-1-yl)sulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an aryl sulfide, a member of piperidines and a pyrrolidine.'}"
+O=c1c(SCc2ccc(Cl)cc2Cl)c(SCc2ccc(Cl)cc2Cl)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.'}"
+O=c1c(SCc2ccc(Cl)c(Cl)c2)c(SCc2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.'}"
+O=c1c(SCc2ccc(Br)cc2)c(SCc2ccc(Br)cc2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and bromine, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and an organobromine compound.'}"
+O=c1c(SCc2ccccc2Cl)c(SCc2ccccc2Cl)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.'}"
+O=c1c(SCc2ccc(Cl)cc2)c(SCc2ccc(Cl)cc2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.'}"
+O=c1c(SCc2ccccc2F)c(SCc2ccccc2F)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and trifluoromethyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of benzenes.'}"
+O=c1c(SCc2cccc(F)c2)c(SCc2cccc(F)c2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and trifluoromethyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of benzenes.'}"
+CCC(C)(C)c1ccc(OP(=S)(S)Oc2ccc(C(C)(C)CC)cc2)cc1,CI,0,{'generated_text': 'The molecule is a phospholipid that is the hexamethyl ester of phosphorothioic acid. It is a phospholipid and a thioester. It derives from a phosphorothioic acid.'}
+O=C1CCS(=O)(=O)O1,CI,0,"{'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.'}"
+COc1ccc(NC2(Br)C(=O)NC(=O)NC2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, bromine, and 3-bromo-4-methoxy-5-oxopyrimidin-2-yl groups, respectively. It is an organobromine compound, a pyrimidone, a N-acylurea and a monocarboxylic acid.'}"
+O=C1NC(=O)C2(Br)Nc3ccc(Br)cc3C(=O)C2N1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by bromomethyl and methyl groups, respectively. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a member of bromobenzenes and an organobromine compound.'}"
+CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,CI,0,{'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.'}
+O=c1cc(CO)[nH]cc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).'}"
+CN=C(c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)N4CCOCC4)cc3)c(Cl)c2)cc1)N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as an apoptosis inducer, an antineoplastic agent and a B-cell lymphoma 2 inhibitor. It is a member of oxanes, a member of pyrroles, a member of monochlorobenzenes, a N-alkylpyrrolidine, a pyrrolopyridine, a member of monofluorobenzenes, a tertiary amino compound and a N-alkylpyrrolidine.'}"
+CCCCNc1cc(Nc2ccc(Br)cc2)nc(N)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-bromo-1-guanidinyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an agrochemical. It is a member of guanidines, a member of bromobenzenes, a substituted aniline and a primary amino compound.'}"
+O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(F)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenylnitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.'}"
+S=c1[nH]nc2ccccn12,CI,0,"{'generated_text': 'The molecule is a sulfide salt with formula Na2S. The pentahydrate and (particularly) the nonahydrate are also known. In gel form, sodium sulfide is used to soften toenails to assist in trimming (and so relive pain) of ingrowing toenails. It is a sulfide salt and an inorganic sodium salt.'}"
+CC(=NO)C1CCC2C3CCC4CC(=NO)CCC4(C)C3C(C)(O)CC12C,CI,0,"{'generated_text': 'The molecule is an epoxide across the 2,3-double bond of (6aR)-8a-hydroxy-2,2-dimethyl-3,4,7,9-tetrahydro-1H-indeno[2,3-b]pyrano[3,2-g]chromene. It is an epoxide and a hydroxyether.'}"
+O=P1(Nc2ccccc2)NCCCO1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a hydroxy group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has a role as a flavouring agent and a Maillard reaction product. It is a member of pyrazines and a volatile organic compound.'}"
+COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1,CM,1,"{'generated_text': ""The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylcyclohexane-2,5-diamine. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antibacterial agent. It is an organic disulfide, a C-nitro compound and an organic disulfide. It derives from a 1,3-diamine.""}"
+N#Cc1c(N)nc(N)nc1Nc1ccc(I)cc1,CI,0,"{'generated_text': 'The molecule is an N-iodoamino acid that is alanine in which one of the hydrogens of the amino group is replaced by an iodine atom. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a N-iodoamino acid, a member of guanidines and an organoiodine compound. It derives from an alanine.'}"
+N=C(N)NN=C(c1ccc(F)cc1)C1CC1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,2,4-triazole-5-carboxylic acid with the hydrazino group of 4'-methyltrifluoro[1,1'-biphenyl]-3-amine. It has a role as a hydrazone. It is a member of triazoles, a hydrazone and a member of monofluorobenzenes.""}"
+NC(=O)CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-[4-(piperazin-1-yl)butyl]-1H-benzimidazol-2-yl group which in turn is substituted by a 2-(2,6-dichlorophenyl)ethyl group at position 2. It is a member of benzimidazoles, a dichlorobenzene, a tertiary amino compound, a member of piperazines and a N-alkylpiperazine.'}"
+N=C(NNS(=O)(=O)c1ccccc1)C(F)(F)F,CI,0,"{'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 a methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl group, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.'}"
+O=S(=O)(O)CCCCO,CI,0,{'generated_text': 'The molecule is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.'}
+Cc1nc(C(=O)O)c(C(=O)O)[nH]1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinedicarboxylic acid that is 1,4-dihydropyrrolidine-2-carboxylic acid substituted by a methyl group at position 5. It has a role as a metabolite. It is a pyrrolidinedicarboxylic acid and a dihydropyrrolidine.'}"
+CCC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by ethyl, methyl, and methoxy groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a second generation antipsychotic. It is an azaspiro compound, an enol ether, an enone, a methyl ester and a tertiary amino compound.'}"
+O=C(O)C1CC(C(=O)O)SS1,CI,0,"{'generated_text': 'The molecule is a 5-oxo monocarboxylic acid that is pyruvic acid substituted by a 5-oxo group. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 5-oxo monocarboxylic acid and an alicyclic ketone. It derives from a pyruvic acid. It is a conjugate acid of a 5-oxo-4-(5-oxo-2,4-thiophenyl)pyruvate.'}"
+Oc1cc2c(Cl)cccc2nn1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 2,3,4,5-tetrahydropyridine which is substituted by an oxo group at position 2 and by a chlorine at position 6. It is a metabolite of the herbicide clodinafop. It has a role as a marine xenobiotic metabolite. It is a member of tetrahydropyridines, an organochlorine compound and an organic hydroxy compound.'}"
+Cn1c(=O)c2c(=O)c(=O)[nH][nH]c2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound, that is 1,2,3,5-tetrahydrocyclopenta[c]quinoline-6,9(8H)-dione substituted by a hydroxy group at position 7 and a methyl group at position 2. 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 an organic heterobicyclic compound, an organonitrogen heterocyclic compound, a cyclic ketone, a bridged compound and a tertiary alpha-hydroxy ketone.'}"
+Cc1ccc(N2CN(c3ccc(C)cc3)CC(C)(N)C2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole which is substituted by a 2-(4-methylpiperazin-1-yl)ethyl group at position 1. It is a member of imidazoles, a N-alkylpiperazine and an olefinic compound.'}"
+O=C(c1ccc(OC(=O)c2ccccc2O)cc1)c1ccc(OC(=O)c2ccccc2O)cc1,CI,0,"{'generated_text': 'The molecule is a pyranone that is 2H-pyran-2-one substituted by a 3,4-dihydroxybenzoyl group at position 4 and a 1,2-dihydroxy-5-methoxyphenyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a member of catechols, a tertiary alcohol and a member of pyrans.'}"
+c1ccc2c(c1)Nc1ccccc1O2,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by methyl groups. It is a member of quinolines and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.'}"
+c1ccc2cc3c(cc2c1)Cn1c-3nc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 1,10-phenothiazine substituted by a methyl group at position 3 and a propyl group at position 11. It has a role as a metabolite. It is a member of phenothiazines and a tertiary amine.'}"
+O=C(NCCCCCCNC(=O)c1ccccn1)c1ccccn1,CI,0,"{'generated_text': ""The molecule is a carbocyclic fatty acyl-L-carnitine that is the ethanolamide of 6-(2'-biphenyl-4-yl)heptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a carbocyclic fatty acyl-L-carnitine, a benzamide and a biphenylyltetrazole. It derives from a 6-(2'-biphenyl-4-yl)heptanoic acid.""}"
+O=S(=O)(Cc1ccccc1)SCc1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by methyl groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bis(eta(5)-cyclopentadienyl) ester.'}
+CC(=NNC(N)=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.'}"
+CCN(CC)CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a benzoate ester resulting from the formal condensation of 1-hydroxy group of 4-(diethylamino)-2-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine with the carboxy 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 benzoate ester, a tertiary amino compound, a C-nitro compound and a tertiary alcohol. It is a conjugate base of a procaine(1+).'}"
+COc1cccc(C2CCCC(C#N)C2=N)c1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a 4-methoxyphenyl group. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and a monomethoxybenzene.'}"
+Cc1c(C)c(CC(C)(COS(C)(=O)=O)COS(C)(=O)=O)c(C)c(C)c1CC(C)(COS(C)(=O)=O)COS(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by each of a methyl group and a 3,5-dimethyl-2-sulfophenyl group. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used (generally as the hydrochloride salt) for the treatment of ocular hypertension and ocular hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a sulfonamide and a member of benzenes. It is a conjugate acid of a fenproperamide(2-).'}"
+O=C(CCC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is a metabolite of tetrazole that has been identified as a drug candidate and/or clinical trials conducted. It has a role as a drug metabolite. It is a member of tetrazoles, a member of pyrroles, a tertiary amino compound and a member of pyrroles.'}"
+CC1(O)CCC2(CCC(C)(O)CC2=O)C(=O)C1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an oxo group at position 6. It has a role as a plant metabolite. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone.'}"
+COC1=C(N)C(=O)c2ncccc2C1=O,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl 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 bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridinecarboxamide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+NCCCS(=O)(=O)O,CI,0,{'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.'}
+CC(C)=C1CCC(C)CC1=NNC(N)=S,CI,0,{'generated_text': 'The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thio group. It is a member of guanidines and an organosulfur compound.'}
+O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(F)cc2)c1,CI,0,"{'generated_text': 'The molecule is a pyridazinium ion that is pyridazin-1-ium which is substituted by a p-(trifluoromethyl)phenyl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a pyridazinium ion, a member of (trifluoromethyl)benzenes and an organic hydroxy compound.'}"
+O=P(c1ccccc1)(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phosphonium ylide that is two methyl groups attached to a central phosphonium. It has a role as an epitope. It is a phosphonium ylide and a member of phosphonic acids.'}
+Nc1cnnc(S)c1S,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrimidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrimidines and a member of dithiocarbamic acids.'}"
+Fc1cccc2c(S)cnnc12,CI,0,{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a methyl group at position 1 and a thiol group at position 2. It has a role as a metabolite. It is a member of thianthrenes and a member of thianthrenes.'}
+Sc1cnnc2c(Cl)cccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+[O-][n+]1c2c([n+]([O-])c3c4ccccc4ccc31)-c1cccc3cccc-2c13,CI,0,"{'generated_text': 'The molecule is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.'}"
+CN(C)C(=Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N=C(Nc4ccccc4)N(C)C)cc3)cc2)cc1)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(dimethylamino)-2-cyclohexyldiazenyl substituent. It is an azo compound and a member of dipyrrins.'}
+CN1CCN=C1c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyrimidines that is 2-[5-(piperazin-1-yl)pyrrolidin-2-yl]aminopyrrolo[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic amine, a tertiary amino compound, a member of cyclopentanes and a tertiary amino compound.'}"
+CC(C)C(=O)C(C)(C)C(=O)C(C)(C)C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a diester obtained by the formal 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.'}"
+N=c1[nH]n2cnnc2s1,CI,0,"{'generated_text': 'The molecule is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo 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 organosulfur heterocyclic compound and a nucleobase analogue.'}"
+Cc1n[nH]c(=S)n1NC=O,CI,0,{'generated_text': 'The molecule is a thiocarboxamide consiting of pyrimidine having a methyl group at the 5-position and a thiocarbamoyl group on the nitrogen atom. It has a role as a hapten. It is a member of pyrimidines and a thiocarboxamide. It derives from a cytosine.'}
+Cc1nnc2sc(=S)[nH]n12,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an oxo group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+c1ccc(CN2COc3c(ccc4c5c(ccc34)CN(Cc3ccccc3)CO5)C2)cc1,CI,0,"{'generated_text': 'The molecule is an aporphine alkaloid that is aporphine which is substituted by methyl groups at positions 1 and 11, and by a (2-methylpropyl)nitrilo group at position 3. It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heteropentacyclic compound, a tertiary amino compound, a polycyclic olefin and an olefinic compound.'}"
+O=C(CNC1=NCCN1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)CNC4=NCCN4)cc3)cc2)cc1,CM,1,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate base of a tetrahydrofolic acid zwitterion.'}
+COc1cc(N=Nc2ccccc2)ccc1NCS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is an arenesulfonic acid that is pyridazin-1-one substituted at positions 4 and 5 by hydroxy and (2-methoxyethyl)nitrilo groups respectively. It is a member of pyridines, an arenesulfonic acid, a secondary alcohol and an aromatic ether.'}"
+O=[N+]([O-])c1ccc(N=Nc2c(F)cc(NCS(=O)(=O)O)cc2F)cc1,CI,0,{'generated_text': 'The molecule is a BODIPY dye having a methyl group at the 5-position and a 4-fluoro-4-(3-sulfonatopropyl)piperazin-1-yl group at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and an organosulfonate oxoanion.'}
+CCN1C(=O)CSC1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.'}"
+CC(C)(C)c1cc(C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which both hydrogens are replaced by cyclopropyl groups. It has a role as a fragrance, a pheromone and a plant metabolite. It is a tertiary alcohol and a cyclopropanol.'}"
+COP(=O)(OC)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphate monoester that is 1,2-dimethyl phosphate substituted by an oxo group at position 3. It has a role as a metabolite.'}"
+Cc1ccc(S(=O)(=O)SCCCSS(=O)(=O)c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by methyl groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bis(eta(5)-cyclopentadienyl) ester.'}
+COc1ccc(-c2[nH]c3ccccc3c2-c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether and an olefinic compound.'}"
+CSc1nnc2c(=O)n(C)c(=O)n(C)c2n1,CI,0,"{'generated_text': 'The molecule is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.'}"
+CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is the cyclic anhydride of esketamine. It has a role as an analgesic. It is a cyclic ketone and a tetracyclic diterpenoid. It derives from an esketamine.'}
+c1ccc(OCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phosphophthiocerol that is phthiocerol in which the hydrogen of the hydroxy group is replaced by a phospho group.'}
+O=Cc1ccccc1OCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.'}"
+BrCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is an organolead compound consisting of four ethyl groups joined to a central lead atom. It derives from a hydride of a plumbane.'}
+O=C(c1ccc([N+](=O)[O-])cc1)c1no[n+]([O-])c1C(=O)c1ccc([N+](=O)[O-])cc1,CI,0,{'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.'}
+CCC1(c2ccccc2)OCC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It derives from a hydride of a 1H-pyrrole.'}"
+CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional hydroxy substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.'}"
+O=C1NCN(C2CCCCC2)CN1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine in which the hydrogens at positions 1 and 4 have been replaced by a methyl and cyclohexyl groups, respectively. It has a role as a plant metabolite and a teratogenic agent. It is a member of cyclohexanols, a pyrazine and a tertiary amino compound.'}"
+COC1=CC=C2CC(=C1)CCC1C2CCC2(C)C(=O)CCC12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a methoxy group at position 7, a methyl group at position 4 and an oxo group at position 6. It has a role as a plant metabolite. It is a cyclic ketone, a member of phenols and an aromatic ether.'}"
+C1C2CC3C1C1C[S+]3CC21,CI,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cyclohexyl isothiocyanate. It is an organic cation and a cyclic acetal. It derives from a hydride of a cyclohexyl isothiocyanate.'}
+COc1cc2c(c(OC)c1OC)C1CCCCC1SCC2=O,CI,0,"{'generated_text': 'The molecule is a thienopyran that is 4,5,6,7-tetrahydrothieno[3,2-c]pyran substituted by methoxy groups at positions 3 and 6. It is a thienopyran, a cyclic ketone and an aromatic ether.'}"
+CC(=O)Nc1nnc2c3ccccc3n(C(C)=O)c2n1,CI,0,"{'generated_text': 'The molecule is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetylamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetylcarboxamide.'}"
+NC1=NC(c2ccccc2)=CC=C(c2ccccc2)N=N1,CI,0,{'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.'}
+Sc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having two methyl substituents at the 1- and 3-positions. It has a role as a fluorochrome. It is a member of quinolines and a tertiary amine.'}"
+S=P1(c2ccccc2)Nc2ccc(Cl)cc2N1,CI,0,"{'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-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary amino compound and an organosulfur compound.'}"
+Cc1cc(C)c2c(c1)NP(=S)(c1ccccc1)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is phosphonic acid having a 1-[(tetrahydro-2H-pyran-4-yl)amino]ethyl group attached to the phosphorus. It is a member of phosphonic acids, a tertiary amino compound and a member of pyrans.'}"
+Oc1ccc(S)cc1CNc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is 1,3-dithiocarbamic acid in which a hydrogen attached to the amino group is replaced by a methyl group. It is a conjugate acid of a methyl 1,3-dithiocarbamate.'}"
+CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate.'}"
+O=C1CCC(=O)N1N1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic pyrrole that consists of 1-pyrrole-2,5-dione bearing a N-hydroxymethyl substituent. It is a pyrrolecarboxamide and a pyrrolecarboxamide.'}"
+Oc1cc(O)c2ccccc2n1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a hydroxy group at position 4 and a methylenedioxy group across positions 6 and 7. It has a role as a metabolite. It is a member of morpholines and a delta-lactone.'}
+CN(C)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,6,6a,7,8,9,10,10a-octahydro-5H-benzo[4,5]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by a 4-(dimethylamino)phenyl group. It is a tertiary amino compound and an organic heterotricyclic compound.'}"
+O=C1O[Cu-3]2(Oc3c(I)cc(I)cc31)Oc1ccc([N+](=O)[O-])c3ccc[n+]2c13,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of iodonitrotetrahydrofuran. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an iodonitrotetrahydrofuran.'}
+Nc1cc(F)c2cccnc2c1O,CI,0,{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole carrying a trifluoromethyl substituent at position 5. It is a member of indoles and a member of hydroxyindoles.'}
+CC1=CC(=O)Nc2cncnc2N1,CI,0,{'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 metabolite. It is a member of pyrazoles and a methylcytosine.'}
+CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C,CM,1,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a methyl group and at position 3 by a 3-oxobutyl group. It has a role as an anti-inflammatory drug. It is a cyclic ketone, a beta-diketone and an enone.'}"
+CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of acetylcholine cyclised by a 1,2-dioxobutyl group at the 4-position, a methyl group at the 5-position and an acetoxy group at the 7-position. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and an analgesic. It is a cyclic ketone, an acetate ester and an organochlorine compound. It derives from an acetylcholine.'}"
+Cn1c2ccccc2c2c3c(ccc21)C(=O)N(c1ccccc1)C3=O,CI,0,"{'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-dimethylindol-3-yl group. It is a member of indoles and a dicarboximide.'}"
+Cc1cccc(Nc2ccccc2C(=O)O)c1C,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of 1-cyclopropyl(indol-3-yl)cyclopropanecarboxylic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from an indole-3-acetic acid.'}
+COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.'}"
+Cn1cnc(=S)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.'}"
+OCC1C(CO)C2CCC1C2(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 6, a methyl group at position 2 and a cyclopropyl group at position 1. It has a role as an antidepressant and a plant metabolite. It is a cyclic ketone, a member of phenols and an olefinic compound.'}"
+O=C1CNCCCN2CCN(CCCNCC(=O)Nc3ccc(cc3)S(=O)(=O)c3ccc(cc3)NC(=O)CNCCCN3CCN(CCCNCC(=O)Nc4ccc(cc4)S(=O)(=O)c4ccc(cc4)N1)CC3)CC2,CI,0,"{'generated_text': 'The molecule is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).'}"
+CCOc1ccc2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles that is 3,4-dihydro-2H-pyrano[2,3-c]pyrrole-4,5-dione carrying additional ethoxy and 1-hydroxyethyl substituents at positions 2 and 8 respectively. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a pyranopyrrole, a gamma-lactam, an ether, a monocarboxylic acid and a cyclic ketone.'}"
+CC1CCC2(CCN(CCCN(C)C)CC2)C1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional methyl substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+CCN1CCCCC(=NO)C(=NO)CCCC1,CI,0,{'generated_text': 'The molecule is a poly(ethylene glycol) derivative that is used in the manufacture of nylon. It has a role as a non-polar solvent. It is a poly(ethylene glycol) derivative and a tertiary amino compound.'}
+O=C(NC(CSC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester that is the methyl ester of cyclohexane-1-carboxylic acid. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic antagonist. It is a cyclohexanecarboxylate ester and a methyl ester. It derives from a cyclohexanecarboxylic acid.'}"
+c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 1,2,3,4-tetrahydrophenothiazine substituted at positions 2 and 3 by methyl groups and at position 5 by a cyclohexyl group. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is a member of phenothiazines and a cycloalkane.'}"
+O=C(O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a 6,8-dioxocyclohexa-1,5-dien-1-olate.'}"
+O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,CI,0,"{'generated_text': 'The molecule is a sulfonic acid that is the 8-O-methyl derivative of dihydroergothioneine. It has a role as a metabolite. It is a sulfonic acid, a cyclic ketal, a diol and an enone. It derives from a dihydroergothioneine.'}"
+O=C1CCC2(O1)c1ccc(O)cc1Oc1cc(O)ccc12,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a propan-2-ylidene group at position 3. It has a role as a human xenobiotic metabolite. It is an epoxide and an olefinic compound.'}
+CCN(CC)C(=S)SCCCS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator. It is a conjugate acid of a diethyldithiocarbamate.'}
+Clc1ccc(C(=C=C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a cycloalkatriene that is cyclohexadecane in which the -CH2- units at positions 1, 2, 3, 4 and 5 have been replaced by chlorines. It is a cycloalkatriene and a polyene.'}"
+OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO,CI,0,{'generated_text': 'The molecule is a hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.'}
+COc1cc2c(cc1OC)C(C)N1CCc3cc(OC)c(OC)cc3C1C2,CI,0,"{'generated_text': 'The molecule is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a tertiary amino compound.'}"
+CC1(c2cccc3ccccc23)OC(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a benzoate ester and a member of cyclopropanes. It derives from an onosmin A.'}"
+Cc1ccc(S[S+](C)c2ccc(C)cc2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of sulfocyanine acid. It is a tautomer of a sulfocyanine acid.'}
+CCOC(=O)c1no[n+]([O-])c1C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a 1,2-oxycarbonyl ester resulting from the formal condensation of the carboxy group of ethyl 4-hydroxy-1-oxo-1,2-dihydropyridine-3-carboxylic acid with ethanol. A prodrug for ethyl 4-hydroxy-1-oxo-1,2-dihydropyridine-3-carboxylic acid, ethyl ester (oxetanoic acid), it is used as an antineoplastic agent for the treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antimicrobial agent, an antibacterial drug, an antimicrobial agent and a prodrug. It is a 1,2-oxycarbonyl ester, a pyridone and a methyl ester. It derives from an ethyl 4-hydroxy-1-oxo-1,2-dihydropyridine-3-carboxylic acid.'}"
+CC1(C)C2(C(N)=O)C(=O)NC(=O)C12C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position and four methyl substituents at the 5-, 6- and 7-positions. It has a role as a cofactor. It is a tautomer of a 2-carboxylato-4-methyl-5-oxo-1,2,3,4,5-tetrahydropyridine.'}"
+COC(=O)C1(C(=O)OC)C2(CCCC2)C1(C(=O)OC)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexane-1-carboxylic acid with methanol. It has a role as a fungal metabolite. It is a methyl ester and a cyclohexanecarboxylate ester. It derives from a cyclohexanecarboxylic acid.'}
+N#CC1(C#N)C(C#N)(C#N)C12CCCCCC2,CI,0,{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.'}
+[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1scc[n+]12,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of bepotastine. It has a role as an anticonvulsant, an anxiolytic drug, an antidepressant, a hepatoprotective agent, a genotoxin, a radical scavenger, an antineoplastic agent, an antimanic drug, an EC 1.9.3.1 (catechol oxidase) inhibitor, a prodrug and a plant metabolite. It contains a bepotastine.'}"
+[O-][Cl+3]([O-])([O-])O.c1ccc(-c2csc3[nH]c4ccccc4[n+]23)cc1,CI,0,"{'generated_text': 'The molecule is a organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+).'}"
+CN1CCc2c(sc(N)c2C#N)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiocyanates that is 1-methyl-2-thiocyanatopropane in which a hydrogen at position 3 has been replaced by a 4-amino-2-cyano-3-methylbutyl group. It is an aminopyrimidine, an aliphatic nitrile, a thiocyanate ester and a primary amino compound.'}"
+CN(C)Cc1nc(O)nc(O)c1O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethylammonium.'}"
+CN1CCCC1C(=O)c1oc(CO)cc(=O)c1O,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxylate ester that is the methyl ester of 4-hydroxy-5-methylpyrrole-2-carboxylic acid. It is a pyrrolecarboxylate ester, a dicarboxylic acid monoester, a hydroxypyrrole and a tertiary amino compound.'}"
+CC(=O)Nc1ccc(S(=O)(=O)N=C(C2CCCC2)N2CCCC2)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-(cyclohexylamino)-1-phenylpropan-2-yl substituents and the sulfonyl a 4-acetamidophenyl group. It is a sulfonamide and a member of acetamides.'}
+CN1C2CCC1CC(OC(=O)C1CCC(C(=O)OC3CC4CCC(C3)N4C)(c3ccccc3)c3ccccc31)C2.O=S(=O)(O)O,CI,0,{'generated_text': 'The molecule is a hydrate that is the trihydrate form of anhydrous bosutinib. It has a role as an antidepressant and a serotonergic antagonist. It contains a bosutinib.'}
+O=C(O)Cc1cccc(=O)c(O)c1C(=O)O,CI,0,{'generated_text': 'The molecule is a cyclic ketone consisting of cyclohexanone having hydroxy groups at the 2- and 6-positions and a carboxy group at the 5-position. It is a cyclic ketone and a monocarboxylic acid. It derives from a cyclohexanone. It is a conjugate acid of a (4S)-5-(carboxylatomethoxy)-4-oxocyclohexane-1-carboxylate.'}
+COc1ccc(C23OC2Oc2cc(OC4CCCCO4)ccc2C3=O)cc1,CI,0,"{'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.'}"
+COc1cc(CNCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino group of 2,5-dimethoxyaniline. It is a highly potent, competitive and preferential inhibitor of gamma-cystathionase (also known as gamma-cystathionase) inhibitor. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, an aromatic ether, a tertiary amino compound, a member of piperazines and a secondary amino compound.'}"
+C=CC1CN2CCC1CC2C(=O)c1ccnc2ccccc12,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 6,11-dihydroquinoline substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a quinoline alkaloid, a cyclic ketone and an organic heterobicyclic compound.'}"
+Cn1ncc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21,CI,0,"{'generated_text': 'The molecule is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboximide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1,CI,0,"{'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 tetrasulfo group, while a hydrogen attached to the other nitrogen is replaced by a 7-aminooctyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control grass weeds in cereal crops. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a sulfonamide and a member of ureas.'}"
+CC1CNC2C(C)C3C(CC4C5CCC6CC(N)CCC6(C)C5CCC43C)OC2(O)C1,CI,0,"{'generated_text': 'The molecule is any benzocyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amino compound.'}"
+OC1Cn2cc(Br)c[n+]2C1,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by bromines and methyl groups respectively. It is an organobromine compound and a quaternary ammonium ion.'}
+CCN(CCO)c1ccc(N=O)cc1,CI,0,{'generated_text': 'The molecule is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine.'}
+Nc1nc(O)ncc1F,CI,0,{'generated_text': 'The molecule is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.'}
+Oc1nc2ccc3nc(O)c4ccc1c2c34,CI,0,"{'generated_text': 'The molecule is an oxacycle that is a cyclic ketone resulting from the formal oxidation of the methylene group of 2,3,3a,5a-tetrahydro-1H-indene. It is a member of phenols and an oxacycle. It derives from a hydride of an indene.'}"
+COc1ccc2c3c1OC1C4(OC)C=CC5(c6c(OC)ccc(O)c64)C(C2)N(C)CCC315,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is 3a,4,5,9b-tetrahydro-3H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a hydroxy and and at position 9 by 4-methoxyphenyl group. It is isolated from the marine sponge Acanthodendrilla and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is an organic heterohexacyclic compound, an aromatic ether, a cyclic ketone, a tertiary amino compound and a bridged compound.'}"
+O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used as a phosphinate ester for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).'}"
+Cc1ccc2nn(-c3ccc(O)cc3)[n+](=O)[c-]2c1,CI,0,{'generated_text': 'The molecule is an organic cation that is phenothiazin-5-ium substituted by a nitro group at position 4. It is a conjugate acid of a 4-nitrophenothiazine.'}
+CCOC1(OCC)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound.'}
+Nc1ccc(C=CC2(CCl)OCCO2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-chlorophenoxy group at position 4 and a methyl group at position 5. It is a member of morpholines, an aromatic ether and a member of monochlorobenzenes.'}"
+N#CCC1COc2ccccc2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.'}"
+O=C(O)CCC1COc2ccccc2O1,CI,0,{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether.'}
+CC(C=CC(O)=C1C(=O)CNC1=O)=CC(C)C1OC2(C)OC(C(=O)C3OC32C)C1C,CI,0,{'generated_text': 'The molecule is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propoxy groups and at position 8 by a methyl group. It has a role as a bronchodilator agent. It derives from a 7H-xanthine.'}
+Cc1nc(N)c2c(n1)C(C)N(C(=O)c1ccccc1)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4,7,8-tetrahydropyrazin-2(1H)-one substituted by an amino group at position 5, a methyl group at position 4 and a cyclohexyl group at position 3. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a member of cyclohexanes, a cycloalkane, a monocarboxylic acid amide and a member of pyrazines.'}"
+NC(=S)NN=Cc1ccc(O)cn1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,2,4-triazole-5-carboxylic acid with the hydrazino group of 4'-hydroxy-1,3-dihydro-2H-1,2,4-triazol-5-amine. It has a role as an EC hydrazone dehydrogenase inhibitor and an EC hydrazone dehydrogenase inhibitor. It is a member of 1,3-oxazoles, a member of hydrazines, a 1,3-dihydro-2H-1,2,4-triazole and a hydrazone.""}"
+O=C1C=C2C=CC3CC2(O1)C1CCCCN31,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-(1-methylpiperidin-2-yl)ethyl group at position 4 and a cyclohexyl group at position 5. 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 member of piperidines, a tertiary amino compound and an olefinic compound.'}"
+Cc1nccc2c(C(=O)O)c(C(=O)O)[nH]c12,CI,0,{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by an oxo group at position 4. It has a role as a metabolite. It is a quinolinemonocarboxylic acid and a dioxo monocarboxylic acid. It is a conjugate acid of a quinoline-2-carboxylate.'}
+Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyclohexyl group at position 5. It has a role as an environmental contaminant and a xenobiotic. It is a member of phenols and a cyclic ketone.'}"
+CC1(N)COP(=O)(NCc2ccccc2)OC1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a methyl group at position 2 and by a cyclopropyl group at position 5. It is a metabolite of the drug oxazolidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of oxazolidines and a member of cyclopropanes.'}"
+O=c1c(=Cc2ccccc2Cl)sc2n1CCN=2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole in which the hydrogen attached to a nitrogen is replaced by a 2,4-dichlorophenyl group. It is a member of benzimidazoles, a dichlorobenzene and a member of benzimidazoles.'}"
+NC1(C(=O)O)CSSC1,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-thiazolidine-2,4-dione. 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 thiazolidines. It derives from a 1,3-thiazolidine-2,4-dione.'}"
+CC(O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is an organolead compound that is a cyclohexane substituted by a hydroxy group at position 1 and a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a phosphinic ester and an organolead compound.'}
+CC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of taxifolin with methanol. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, methanol. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a methyl ester, a taxifolin, a member of cyclopropanes and an olefinic compound. It derives from a taxifolin.'}"
+CC(=O)NC(CS)C(=O)O,CI,0,{'generated_text': 'The molecule is a member of the class of acetamides that is the N-acetyl-deriavtive of cysteamine. It has a role as a metabolite. It derives from a cysteamine.'}
+CN1C(=O)C(=NNC(=O)Cc2c[nH]c3ccccc23)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional cyclohexyl substituent at position 2. It has a role as a bacterial metabolite. It is a pyridopyrimidine and a member of acetamides.'}"
+S=C(Nc1ccccn1)Nc1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminopyrimidin-4-yl group. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of imidazoles, a primary amino compound and an aryl sulfide. It derives from a hydride of a 1H-imidazole.'}"
+CN1CCC2(CC1)C(C#N)C(=O)NC(=O)C2C#N,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a cyano group, positions 3 and 6 by methyl groups and at position 2 by a cyclohexyl group. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a nitrile and a member of cyclopropanes.'}"
+C=CN1CCCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones.'}"
+Oc1cnnc2c(Cl)cccc12,CI,0,{'generated_text': 'The molecule is the simplest member of the class of quinolines that consists of a single 2-chloroethyl substituent covalently bound by single bonds to a single hydrogen and two hydroxy groups and by double bonds to two oxygen atoms.'}
+Oc1cnnc2c(F)cccc12,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(difluoromethyl)propyl group at position 2. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}
+Oc1cnnc2ccc(Br)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying bromo and ethyl substituents at positions 2 and 5 respectively. It is a member of oxolanes, a member of phenols and an organobromine compound.'}"
+COc1cc2nncc(Sc3cnnc4ccccc34)c2cc1OC,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.'}"
+Sc1cc(S)c(S)nn1,CM,1,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.'}"
+Cc1cc(Nc2ccc(N=Nc3ccc(O)c4ncccc34)cc2)nc(C)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 6-amino-5,6,7,8-tetrahydropyrazin-2(1H)-one carrying additional hydroxy and 1-aminoethyl substituents at positions 4 and 6 respectively. It has a role as an anti-infective agent, a dermatologic drug, a xenobiotic and an environmental contaminant. It is a member of pyrazines, a member of phenols, a tertiary amino compound and an organic hydroxy compound. It is a conjugate base of an eribonucleotide(1+).'}"
+CC(C#N)(CCC(=O)O)N=NC(C)(C#N)CCC(=O)O,CI,0,{'generated_text': 'The molecule is a tricarboxylic acid that consists of equimolar amounts of N-(prop-2-yn-1-yl)citric acid and nitric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(prop-2-yn-1-yl)citric acid anion.'}
+O=[N+]([O-])c1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a p-(trimethylammonio)phenyl group at position 3, a cyclopropyl group at position 1 and a trimethylpyrazol-1-yl group at position 5. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an ergosterol biosynthesis inhibitor and an antifungal drug. It is a member of pyrazoles, a member of cyclopropanes, a pyrazole antifungal drug and an imidazole antifungal drug.'}"
+CN(C)CCC(O)(Cc1ccccc1)c1ccco1.O=C(O)C(=O)O,CI,0,{'generated_text': 'The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-(dimethylamino)propyl group. It is a 2-oxo monocarboxylic acid and a tertiary amino compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-(dimethylamino)propylpyruvate.'}
+CC(=CC=C(C)C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-methylene-3-methylsuccinate(2-).'}
+O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1,CI,0,"{'generated_text': 'The molecule is a piperidine compound having a (2-carbamoyl-1-phenylpropyl) group at the 1-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 benzenes and a monocarboxylic acid amide.'}"
+NC(=O)ON=Cc1ccccn1,CI,0,"{'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.""}"
+O=C1OCc2cc[n+]([O-])cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.'}"
+O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1O,CI,0,{'generated_text': 'The molecule is a quinolinium ion that is the conjugate acid of quinolinic acid. It has a role as a human metabolite. It is a conjugate acid of a quinolinic acid.'}
+c1ccc(N2CC3CSc4ccc5ccccc5c4C3=N2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 1,2-dimethyl-3H-phenothiazine substituted by a 1-naphthyl group at position 5. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, an antiemetic and a muscarinic antagonist.'}"
+O=[N+]([O-])c1cccc(C2ON2C2CCCCC2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols carrying 1,2,4-triazol-1-ylmethyl and cyclohexyloxy substituents at positions 1 and 2 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 cyclohexanols, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+Cc1ccc([PH](Cc2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is a selective inhibitor of the cyclooxygenase 2 (COX-2) enzyme. It has a role as a cyclooxygenase 2 inhibitor. It is a phosphonium molecular entity and a C-nitro compound.'}
+CCOc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC,CI,0,"{'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 an organic heterotricyclic compound, a cyclic ketone, a member of methoxybenzenes and a member of phenols.'}"
+COC(=O)c1cc(C(=O)O)c(=O)n2ccccc12,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxylic acid that is pyrrolidine-2-carboxylic acid which is substituted by a methoxycarbonyl group at position 5 and by a methyl group at position 3. It has a role as a metabolite. It is a pyrrolidinecarboxylic acid, a methyl ester and a dicarboxylic acid.'}"
+CC(=O)Oc1cccc2c1C(=O)C1CC(O)C(O)C3OC(C)(C)OC2(C)C13,CI,0,"{'generated_text': 'The molecule is an acetate ester, a furanocoumarin, a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antineoplastic agent.'}"
+CC(=O)OC(C)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a phosphopantetheine obtained by formal condensation of the phospho group of pantetheine 4'-phosphate with the carboxy group of acetic acid. It has a role as a human metabolite. It is a phosphopantetheine and a tertiary amine. It derives from an acetic acid.""}"
+COC1=CC2OC3OC(=O)CC3C2C(OCc2ccccc2)=C1,CI,0,{'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.'}
+CCOC(=O)C1CSSCC(N)C(=O)N1,CI,0,{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of thiazolidines. It has a role as a hapten. It is a member of thiazolidines and an organic heterobicyclic compound.'}
+O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1,CI,0,{'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.'}
+Oc1csc2n(-c3ccccc3)c3ccccc3[n+]12,CI,0,"{'generated_text': ""The molecule is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has a role as a herbicide and a defoliant. It derives from a hydride of a 2,2'-bipyridine.""}"
+CC(C)c1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene.'}"
+O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.'}"
+c1ccc(CSCSCc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylpentane-1,2-diol. It has a role as a human metabolite.'}"
+Clc1ccc(CNNCc2cccc(Cl)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexane-1,3-diamine in which the amino hydrogens at positions 1 and 4 are replaced by a methylamino and a 2-chlorovinyl group respectively. 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 cyclohexanols, a secondary amino compound and a member of monochlorovinyls.'}"
+CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC,CI,0,{'generated_text': 'The molecule is the ethyl ester of cycloartenol. It has a role as a prodrug and a teratogenic agent. It is a member of cycloartenols and an ethyl ester. It derives from a cycloartenol.'}
+COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,CI,0,"{'generated_text': 'The molecule is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.'}"
+CC(=O)N1C(=O)C2(NCCCN2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a methyl group at position 6 and an acetyl group at position 3. It has a role as a metabolite. It is a pyrrolopyrazine and a methyl ketone.'}"
+COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(CO)CC2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,3,5,6-tetramethyl-5-oxo-8-azacyclodecane-7,9-dione with methanol. It is a methyl ester, an enol, an enone, a cyclic ketone, a tetrahydroisoquinoline and a tertiary carboxamide.'}"
+CC1Cc2c(nc3n(c2=O)CCCCC3)O1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a methyl group, methylidene group and a cyclohexyl group at positions 2, 3 and 4, respectively. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tetrahydroquinoline.'}"
+N=C1NNC(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyridazine having a (2-thienyl)diazenyl substituent at the 6-position. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+Cc1ccc(C)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a terpene ketone in which a (9S,10R)-10-methyl-8,9-dihydro-5H-benzo[a]cyclohepten-5-yl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a muscarinic antagonist and a bronchodilator agent. It is a terpene ketone and a member of cycloheptenes. It contains a nerol.'}"
+O=C1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1,CI,0,"{'generated_text': 'The molecule is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.'}"
+CC1(C)NC(=N)NC(=N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1.CCS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a sulfonamide formed by condensation of the carboxylic group of 4-[(2,4-dichlorobenzyl)oxy]-5-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-ylmethylamine with the amino group of 2-amino-3-chlorobenzylamine. It is a sulfonamide, a member of triazoles, a dihydro-1,2,4-triazol-1-ylmethyl ester and a member of monochlorobenzenes.'}"
+CCCCOC(=O)c1ccc(N)cc1,CI,0,"{'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.'}"
+CCOC(=O)CN(c1sc(C)c(C)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-methyl-5-oxo-2-(ethoxycarbonyl)hexyl substituent. It is a sulfonamide and a carbamate ester.'}
+CCOC(=O)c1cc2c(=O)cccnc2o1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxy-6-methoxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer, a plant metabolite and an antibacterial agent. It is an ethyl ester, a pyridone, a member of pyridines and a secondary alcohol.'}"
+COc1cc2nc3c(nc2cc1OC)-c1ccccc1C3=O,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotricyclic compound. It derives from a canthin-6-one.'}"
+O=[N+]([O-])c1cc[n+]([O-])cc1,CI,0,{'generated_text': 'The molecule is an O-acylcarnitine compound having pyridinium-3-yl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a pyridinium ion.'}
+CN1CCC2CCCCN2CC1=O,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is azabicyclo[3.2.0]heptan-2-one in which one of the hydrogens at position 9 is replaced by a 1-methylpiperidin-2-yl group. It is a N-alkylpiperidine, a methyl ketone and a tertiary amino compound.'}"
+Cc1ccc(S(=O)(=O)N=S(C)c2cccc(Cl)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole 1,1-dioxide substituted at position 2 by a 4-chlorophenyl group. A fungicide used mainly to control rice blast. It has a role as an antifungal agrochemical. It is a member of 1,3-thiazoles, an organochlorine compound, a sulfone and a tertiary carboxamide.'}"
+O=Nc1ccc(C=C2C(=O)C=CC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.'}"
+CCOP(=O)(OCC)ON=Cc1cccc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is an organic phosphate that is the isobutyl ester of phosphoric acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is an organic phosphate, a fluorine molecular entity and a phospholipid. It derives from a phosphonic acid and a (trifluoromethyl)benzene.'}"
+c1ccc(-c2onc3c2CCCC3)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a methyl group at position 2 and a cyclopropyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It is a member of morpholines and a cycloalkane.'}
+CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a tertiary alcohol, an aromatic ether and a polyphenol.'}"
+CC(=O)C1(N=Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)CCOC1=O,CI,0,"{'generated_text': 'The molecule is a sulfonamide antibiotic in which 4-acetamidobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has a role as an antimicrobial agent and a drug allergen. It is a sulfonamide, an oxazole and a sulfonamide antibiotic.'}"
+CC1C=C2c3ccccc3CC2C2C(=O)OC(=O)C12,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CC(=O)Oc1ccc2c(c1)Cc1cc(N=[N+]([O-])c3ccc4c(c3)Cc3cc(OC(C)=O)ccc3-4)ccc1-2,CI,0,{'generated_text': 'The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.'}
+CCN1C(=O)C(C)C=C(C)C=C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by methyl groups, and one of the hydrogens at the 4 position is substituted by a 2-methyl-3-oxopropyl group. It is a metabolite of physostigmine and causes neuronal nitric oxide production. It has a role as a neurotoxin, a human xenobiotic metabolite and a mouse metabolite. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+O=c1c(-c2ccccc2)c(S)sc(S)c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic disulfide composed of two molecules of 2-[2-(1-benzothiophen-2-yl)ethyl]aminoethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of 1-benzothiophenes and a cyclic ketone.'}"
+CN1C2CCCC1CC(=O)NC2,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has a role as a plant metabolite. It is an alkaloid, a cyclic ketone, a tertiary amino compound and an azabicycloalkane.'}"
+CCCCCCCCCCCCCCCC(=O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 1-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl ether. It is a tetradecanoate ester and a benzodioxine. It derives from a 1-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl ether.'}"
+CCOC(=O)CN1C(=O)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a 1,4-benzoquinone that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are substituted by ethoxycarbonyl groups. It has a role as a metabolite. It is a carboxylic ester, a member of 1,4-benzoquinones and an ethyl ester.'}"
+COC(=O)C(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a methyl ketone that is alanine in which the methyl group is replaced by a p-methoxyphenyl group (the S-enantiomer). It is a methyl ketone and an organophosphate insecticide.'}
+COC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a tetrapeptide that is a heptapeptide isolated from Streptomyces sp. and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a tetrapeptide, a member of acetamides, a member of phenols, a methyl ester and a secondary carboxamide.'}"
+COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is phenylacetonitrile substituted by a 3,4-dimethoxyphenyl group at position 2. It has a role as a metabolite. It is a dimethoxybenzene and a nitrile.'}"
+c1ccc(-c2nc3c(N4CCOCC4)ncnc3o2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a cyclopropyl group at position 4 and a methyl group at position 2. It has a role as a metabolite and a sympathomimetic agent. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}
+O=C(Nc1ccccc1)C(c1ccccc1)N(Nc1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a member of pyrazines and an olefinic compound.'}
+O=C1CC(=O)Nc2ccccc2N1,CI,0,"{'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.'}"
+CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpenoid, a bridged compound and a cyclic terpene ketone.'}"
+CCS(=O)(=O)O.CN(C)C(=O)c1cccc(COc2ccc(N3C(=N)NC(=N)NC3(C)C)cc2Cl)c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide, a member of guanidines and an organochlorine compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.'}"
+CC(=O)c1c(O)cc(C)oc1=O,CI,0,{'generated_text': 'The molecule is an oxabicycloalkane that is 1-methyl-4-oxabicyclo[2.2.1]heptan-2-one substituted by a hydroxy group at position 4. It has a role as a plant metabolite.'}
+COC12CCCC1S(=O)(=O)C2,CI,0,"{'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.'}"
+c1ccc2c(c1)C1=NCCN1c1ccccc1-2,CI,0,{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole.'}
+COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl acetate substituted by a 13-hydroxy-3,7-dimethoxyquinazolin-2-yl group at position 3. It is a methyl ester, a member of quinazolines and a tertiary alcohol. It derives from a quinazoline.'}"
+S=C(NCCSSCCNC(=S)Nc1ccccc1)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group and in which the hydrogen attached to the thiocarbamic acid moiety has been replaced by a benzylsulfanediyl group. It is a metabolite of the insecticide benzylsulfanyl. It has a role as a marine xenobiotic metabolite. It is a member of dithiocarbamic acids and a sulfide.'}
+COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(O)C(OC3CC(C)(O)C(O)C(C)O3)C(C)O2)C(O)C(C)O1,CI,0,"{'generated_text': 'The molecule is a cyclic tetramer composed of four units of 8,9-dihydroxy-1,7-dimethyl-2,9-dioxo-1,7-dihydrocyclopenta[g]isochromene-6,8(6aH)-dione joined by ether linkages between positions 1 and 8 and position 3 of the isochromene ring. It is a cyclic tetramer, a member of isochromanes, a member of phenols and a cyclic ketone.'}"
+Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,CI,0,"{'generated_text': 'The molecule is a cyclic phosphorodiamide obtained by formal condensation of the carboxy group of 5-(3,5-dihydroxy-2-furoyl)-7-(3,4-dihydroxyphenyl)furan-2-carboxylic acid with the secondary amino group of 1-(2-amino-2-oxoethyl)-4,5-dihydro-1,4-benzodioxin-2-amine. It is an epoxide, a cyclic phosphorodiamide and a member of benzodioxines.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-dihydroxy-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.'}"
+CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a tertiary alcohol, an aromatic ether and a polyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCC(O)(Cc6ccccc6)CC5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CC(C)(C)C5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazin-2-one in which positions 2, 3, and 6 are substituted by 4-hydroxy-3-methoxyphenyl, 2,4-dihydro-2H-pyran-2-yl, and [2-(2-methylbut-3-en-2-yl)ethoxy]methyl groups, respectively. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactam, a macrocycle, a member of phenols, a lactam and an aromatic ether.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(Cc5ccccc5)Cc5ccccc5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazacycloundecine-6,8-dione which is substituted at positions 2, 3, 7, 8, and 10 by methyl groups, and at position 4 by a 2-hydroxy-4-methoxyphenyl group. It is a lactam, a benzoxazacycloundecine, a cyclic ketone and a member of phenols.'}"
+CCCN(CCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a beta-diketone and a cyclic ketone.'}"
+CCCCN(CCCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Penicillium citrinum and has been shown to exhibit inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of pyrrolidin-2-ones, a carboxylic ester and a tertiary carboxamide.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)C5CCCCC5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazin-2(3H)-one which is substituted by a benzyl group at position 2 and by a [(3,5-dihydroxy-4-oxo-4H-pyran-2-yl)carbonyl]amino group at position 5. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactam, a macrocycle, a member of phenols, a lactam and a monocarboxylic acid amide.'}"
+CCCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-[(diethylamino)methyl]-2-oxoethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a carboxylic ester, a polyphenol, an aromatic ether and a tertiary amino compound.'}"
+C=CCN(CC=C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Penicillium citrinum and has been shown to exhibit inhibitory activity against tyrosinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and a Penicillium metabolite. It is a member of pyrrolidin-2-ones, a cyclic ketone, an ether, a member of phenols, an aromatic ether and a tertiary alcohol.'}"
+CCCCN(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is an aromatic amide, an ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a tertiary carboxamide.'}"
+CCCCCN(CCCCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-[(4-methylpentyl)(methyl)amino]-11-oxoundecyl group at position 12, hydroxy groups at positions 5 and 8 and a 2-(p-carboxyphenyl)ethyl group at position 9. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a member of phenols, a carboxylic ester and a tertiary amino compound.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)Cc5ccccc5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazin-2-one in which positions 2, 3, and 6 are substituted by 4-(2-hydroxyethyl)phenyl, methyl, and methoxy groups, respectively. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 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 lactam, a benzoxazine, a member of phenols and an aromatic ether.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)C(C)C)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by a 2-hydroxypropan-2-yl group at position 3 and by a (2-methylpropanoyl)oxy group at position 7. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a cyclic ketone, a carbamate ester, an aromatic ether and a cyclic ketone.'}"
+CCN(CC)CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a tertiary amino compound, an ether, an aromatic ketone and a polyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCCCCC5)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazin-2-one in which positions 2, 3, and 6 are substituted by 4-methoxyphenyl, 2,3-dihydroxypropan-2-yl, and benzyl groups, respectively. It is a lactam, a benzoxazine, a cyclic ketone and a polyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCOCC5C)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyranoindolizinoquinoline alkaloid obtained from Aspergillus nidulans var. lanceolatus with specific anti-yeast activity. It has a role as an antiinfective agent and an Aspergillus metabolite. It is a pyranoindolizinoquinoline, an organic heteropolycyclic compound, an olefinic compound, a tertiary alcohol, a cyclic ketone, a tertiary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)CCCCC(=O)O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzoxazacyclotridecane-2,5-dione which is substituted at positions 3, 4, 8, and 10 by methyl, vinyl, isopropenyl, and carboxymethyl groups, respectively. It is a lactam, a benzoxazacyclotridecane, an ether and a cyclic ketone.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NO)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a hydroxycoumarin that is the 3,4-dihydro derivative of fraxetin. It is a hydroxycoumarin and a macrocycle. It derives from a fraxetin.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is the amide obtained from formal condensation of the carboxy group of 6-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid with the amino group of 3-amino-1-hydroxy-3-methyl-1,4-dioxolan-4-one. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits potent antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a pyrazolopyrimidine, a carboxylic ester, an aromatic ether, a member of phenols, a cyclic ketone, a monocarboxylic acid amide and a beta-diketone.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nc5ccc6ccccc6c5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nc5ccccc5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': ""The molecule is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of 4,6'-dihydroxy-6-methoxy-2-methyl-1,4-dioxo-7,8-dihydropyrano[3',4':6,7]indolizinoquinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is 1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It derives from a SN-38. It is a conjugate base of an irinotecan(1+).""}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCC(N6CCCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-dihydroxy-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.'}"
+CON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-hydroxy-3-methylbut-3-en-1-yl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a polyphenol, an aromatic ether and a secondary alcohol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCOCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is isolated from Streptomyces sp. A54238. It exhibits potent antibacterial and anticancer activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of pyrazolopyrimidines, a member of phenols, an aromatic ether, a tertiary alcohol, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOCCO)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CM,1,"{'generated_text': 'The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOC(c5ccccc5)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.'}"
+CCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyloxy group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolooxadiazepine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c][1,4]oxadiazepin which is substituted at positions 8 and 9 by 2,6-dimethylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.'}"
+COc1ccc(C=C2CSCC(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of dihydroisocoumarins that is isocoumarin substituted by methoxy groups at positions 3,4 and 7. It has a role as an antibacterial agent and a metabolite. It is a member of dihydroisocoumarins, an aromatic ether and a member of benzenes. It derives from an isocoumarin.'}"
+[O-][n+]1ccc(S)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is 1,3-benzothiazolium substituted by a trimethylsulfanyl group at position 2 and a (1-methyl-1H-indol-3-yl) group at position 5. It is a sulfonium compound, an organic cation and a member of indoles.'}"
+CC1(C)C=CC(C)(C)c2c(NS(=O)(=O)c3ccccc3)ccc(NS(=O)(=O)c3ccccc3)c21,CI,0,"{'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-(1,3-benzothiazol-2-yl)ethyl group. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a nematicide and an agrochemical. It is a member of benzothiazoles, a member of sulfamides and a tertiary carboxamide. It derives from a sulfamide.'}"
+Cc1nn(C)c2c1NC(=O)CS2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazole that is 1,3-thiazole substituted by an oxo group at position 2. It is a member of 1,3-thiazoles and a thiazole.'}"
+Cc1cc(C)c(C(=O)c2no[n+]([O-])c2C(=O)c2c(C)cc(C)c(Br)c2C)c(C)c1Br,CI,0,"{'generated_text': 'The molecule is a pyridinium ion, an organobromine compound and a monocarboxylic acid amide. It has a role as a fluorochrome.'}"
+Cc1nnc2ccc(Br)cc2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of hydroxyindoles that is indoxyl carrying an additional bromo substituent at position 5. It has a role as a chromogenic compound. It is a member of hydroxyindoles, a bromoindole and a heteroaryl hydroxy compound. It derives from an indoxyl.'}"
+Oc1cnnc2c(Br)cc(Br)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying bromo and cyclopropyl substituents at positions 2 and 5 respectively. It is a member of oxolanes, a member of cyclopropanes and an organobromine compound.'}"
+Oc1cnnc2cc(Cl)ccc12,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a chloro group at position 6. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a cysteine derivative that is the amide obtained by formal condensation of the carboxy group of oxalic acid with the amino group of 1-[2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl]-2,5-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylate. It is a member of phenols, a monocarboxylic acid amide, a tertiary amino compound, a member of pyridines and a cyclic ketone.'}"
+CCOC(=O)C(N=O)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxylate ester that is the ethyl ester of methyl 2-hydroxy-1-oxo-1,2-dihydropyridine-3-carboxylic acid. It is a pyridinecarboxylate ester, a ketone and an ethyl ester.'}"
+C1CC[N+]23CCCC(C2)C3C1.Cc1ccc(S(=O)(=O)O)cc1,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by ethyl and methyl groups respectively. It has a role as a fundamental metabolite.'}
+O=C(O)CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.'}"
+O=S(=O)(F)c1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1,CI,0,"{'generated_text': ""The molecule is a organic sulfide that is the methyl thioether of [2-(1,1'-biphenyl]-4,4'-diylbis(difluoromethyl)sulfide. A fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an antifungal agrochemical. It is an organic sulfide, a methyl sulfide, a member of biphenyls, a sulfone and a methyl sulfide. It derives from a hydride of a biphenyl.""}"
+Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCN)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1.O=S(=O)(O)O,CI,0,"{'generated_text': ""The molecule is a hydrate that is the monohydrate form of anhydrous dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).""}"
+O=C(O)c1cscc1-c1cccc2ccccc12,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon that is cyclohexanone substituted at position 2 by a hydroxy group. It is a cyclic hydrocarbon and a tetrahydrofurandione.'}
+O=C1c2ccsc2C(=O)c2ccsc21,CI,0,"{'generated_text': 'The molecule is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin.'}"
+O=C1c2sccc2-c2cccc3cccc1c23,CI,0,"{'generated_text': 'The molecule is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.'}"
+CCOC(=O)c1sc(C(=O)O)cc1-c1cccs1,CM,1,"{'generated_text': 'The molecule is a malonate ester that is dimethyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. It has a role as a metabolite. It is a malonate ester, a dithiolanone and an ethyl ester.'}"
+OC(c1ccsc1)c1ccsc1,CI,0,"{'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 methyl group. A fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. It has a role as an antifungal agrochemical. It is an organosulfur heterocyclic compound, an ether, a cycloalkane fungicide and a trithiane fungicide.'}"
+O=C(O)c1cc(-c2cccs2)c(C(=O)O)s1,CI,0,"{'generated_text': 'The molecule is a thiophenecarboxylic acid that is thiophene substituted by a carboxy group at position 1, a sulfanyl group at position 2 and a hydroxy group at position 3. It has a role as a metabolite. It is a thiophenecarboxylic acid, a thiophenecarboxylic acid and a member of phenols. It derives from a hydride of a thiophene.'}"
+O=C(O)c1sccc1Cc1ccsc1,CI,0,{'generated_text': 'The molecule is a thiophene substituted at C-2 by a 4-[(2-methylcyclopropyl)methoxy]benzyl group. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a metabolite. It is an enol ether and a member of thiophenes.'}
+O=[N+]([O-])c1ccc(NN=CC(c2ccccc2)c2ccsc2)c([N+](=O)[O-])c1,CI,0,{'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.'}
+c1ccc([B-]2(c3ccccc3)[n+]3ccccc3-c3cccc[n+]32)cc1,CI,0,"{'generated_text': 'The molecule is a cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.'}"
+O=C1c2ccccc2C(=O)C1(Cl)C(Cl)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted by a chloro group at position 5, a hydroxy group at position 1 and a 2-oxo-2-nitrophenyl group at position 2 respectively. It is a member of cyclohexanones, an organochlorine compound, a C-nitro compound and an aromatic ketone.'}"
+[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1cc[s+]cc12,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is the conjugate acid of tetrahydrothiophene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate acid of a tetrahydrothiophene-2-sulfonic acid.'}"
+Cc1ccc2[s+]cc3c4ccccc4[nH]c3c2c1.[O-][Cl+3]([O-])([O-])O,CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetracycline(2+) as the counterion. It has a role as an antispasmodic drug. It contains a tetracycline(2+).'}
+COc1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21.[O-][Cl+3]([O-])([O-])O,CI,0,"{'generated_text': 'The molecule is an organic chloride salt having 3,7-bis(divalent indole cation) as the counterion. It has a role as a fluorochrome. It contains a 3,7-bis(divalent indole cation).'}"
+Cc1c(N)nc(C2CC(=O)N2CC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCNCC(C)O)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,CI,0,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.'}
+O=[N+]([O-])C=Cc1cc2ccccc2[nH]1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is N-methylpyridinium having a hydroxy substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+COC(=O)C1=CCCCCCC(N2CCOCC2)=C1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl 1H-indole-2-carboxylate substituted by a 3-(methoxycarbonyl)phenyl group at position 1. It is a methyl ester, a tertiary amino compound, a member of indoles and a methyl ester.'}"
+O=C(NO)c1ccc(C(=O)NO)c(Br)c1,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 6-bromo-3-[(2-hydroxyethyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of hydroxylamine. It is a hydroxylamine, a secondary amino compound, a member of bromobenzenes and a hydroxamic acid.'}"
+Cn1[nH]c(=N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,CM,1,"{'generated_text': 'The molecule is a pyrrolizine alkaloid that is 1,3,4,5-tetrahydropyrrolo[3,4-b]indole substituted by a hydroxy group at position 6, a methyl group at position 3 and an oxo group at position 7. 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 a member of phenols, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary alcohol.'}"
+COc1cc2c(cc1OC)C(CN)C2,CI,0,{'generated_text': 'The molecule is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aminoalkylindole and an aromatic ether. It is a conjugate base of a 4-methoxy-3-indolylmethylamine(1+).'}
+COc1ccc(NC2=CC(C)(C(=O)O)OC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxy-3-methoxyphenyl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.'}"
+COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O.CS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is a methanesulfonate salt obtained by reaction of equimolar amounts of naphthalene-1-sulfonic acid and methanesulfonic acid. Used as a substitute for naphthalene in the treatment of dry cough and other respiratory tract disorders. It has a role as a central nervous system depressant and a cholinergic antagonist. It contains a naphthalene-1-sulfonate(1+).'}
+c1ccc(C2=C(c3ccccc3)C23SCCS3)cc1,CI,0,{'generated_text': 'The molecule is a thioxanthene that is thioxanthene in which the hydrogens at positions 1 and 4 have been replaced by methyl groups. It has a role as a plant metabolite.'}
+CCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=O,CI,0,"{'generated_text': ""The molecule is an arenesulfonic acid that is pyridoxal 5'-sulfonic acid in which the hydrogens at positions 2 and 5 are replaced by a pentyl and a hydroxy group, respectively. The sodium salt is the biological stain 'octyl violet 2B'. It has a role as a histological dye and a fluorochrome. It is a member of pyridines, an arenesulfonic acid and a sulfone. It is a conjugate acid of a 2-hydroxy-5-[(4-octyl)amino]-5-hydroxy-2-(pentyl)pyridoxal(1-).""}"
+CCCCNC(C)(C)C(SSSC(c1ccco1)C(C)(C)NCCCC)c1ccco1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[(2S)-3-(3-hydroxypropyl)-2-methylpropyl]amino-2-(propylamino)ethanol. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an organic disulfide, a secondary amino compound and a primary alcohol.'}"
+COc1ccc2c(c1O)C13CCN(C)C(C2)C1CCC1(C3)OCCO1,CI,0,{'generated_text': 'The molecule is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterotricyclic compound and a berberine alkaloid.'}
+Cc1cscc(C)c1=S,CI,0,{'generated_text': 'The molecule is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a benzaldehyde.'}
+CCCCCCCCCCCCCCC(F)C(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a poly(glycerol phosphate) compound having a 6-tridecyl-1,3-dihydroxyhexadecanoyl group attached to the hydroxy function of the repeating unit. It is a poly(glycerol phosphate) macromolecule, a tetrahydrofuranol and a branched-chain fatty acid.'}"
+CS(=O)(=O)c1cnnc2ccccc12,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a methyl substituent.'}"
+CNC(=Nc1ccc(OC)c2ccccc12)SC,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles carrying methyl, methoxy and phenyl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a nematicide. It is a member of imidazoles, a methyl sulfide and an aromatic ether.'}"
+CC(=O)N1c2ccccc2Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-acetamidooxazolidine which is substituted at positions 2, 3, and 5 by (acetyloxy)methyl, tert-butyl, and perfluoroisopropyl groups, respectively. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control grass weeds in cereal crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of oxazolidines, a member of acetamides, a member of cyclopropanes and an organofluorine compound.'}"
+CN(C)c1ccc2nc(CC(O)(C(F)(F)F)C(F)(F)F)ccc2c1,CI,0,"{'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 trifluoromethyl group. Used as a local anaesthetic. It has a role as a local anaesthetic. It is a member of morpholines, a tertiary amino compound and a fluorocarbon.'}"
+C1CCC2(CC1)SSC1(CCCCC1)S2,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-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-benzothiazole-2-thiol.'}"
+CCC1C(=O)OCc2ccccc21,CI,0,{'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.'}
+COC(=O)C(CS)NC(=O)CNC(=O)c1ccccc1,CI,0,{'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.'}
+O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)C2CCC1C2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-diol in which the hydrogens at positions 1, 2 and 4 have been replaced by chlorines. 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 cyclopropanes, an organochlorine compound and an ether.'}"
+NN=C1CCN2CCCc3cccc1c32,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N-methyl-1,2,3,4-tetrahydroquinoline bearing an N-methyl substituent. It is a member of quinolines and a tertiary amine.'}"
+C=CCCCCCCCCC(=O)NC(C)COC,CI,0,{'generated_text': 'The molecule is a fatty amide obtained by formal condensation of the carboxy group of undec-10-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an undec-10-enoic acid.'}
+COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,CI,0,{'generated_text': 'The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.'}
+Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the sulfamoyl functional group is attached to a 2-(cyclohexylamino)ethyl 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 monocarboxylic acid.'}"
+COc1ccc(C2=NN3C(=S)NNC3=NN2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-methoxy-1H-tetrazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, an aromatic ether and a member of tetrazoles.'}"
+Cc1ccc(C2=Nn3c(n[nH]c3=S)NN2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and thio substituents at positions 5 and 6 respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of triazolopyrimidines, an aromatic amine and a thioester.'}"
+COc1cc(OC)cc(C2=Nn3c(n[nH]c3=S)NN2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dimethoxyphenyl and (1,2,4-triazol-1-yl)methyl groups respectively. It is an aromatic ether, a member of thiadiazoles, a member of triazoles and a member of thiadiazoles.'}"
+COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccccc1)CC3OC1CC(N)C(O)C(C)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles that is 2-[(1H-pyranopyrrole-3-carbonyl)amino]-6,7-dihydropyrano[2,3-c]pyrrole-3-carboxamide carrying additional 2-hydroxy-3-methoxypropyl, methyl and 1-amino-3-carboxypropanoyl substituents at positions 1, 2 and 4, respectively. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyranopyrrole, a member of phenols, a biaryl, an aromatic ether, a secondary amino compound, a tertiary alcohol and a member of pyrans.'}"
+Cc1cc2c(cc1C)NC(=O)C(C)CN2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a 3-(isopropylamino)-2-methylpropyl substituent at position 2. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclopropanes, a monocarboxylic acid amide, an enone and a tertiary amino compound.'}"
+CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 2,2-dimethyl-3-(2-chloro-3,4-dihydroxyphenyl)propanoic acid with the hydroxy group of malonazole. It is a carboxylic ester, a member of morpholines, an organochlorine compound, a dicarboximide and a carbamate ester.'}"
+CCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a 2-[(8-methylnonyl)oxy]-2-hydroxy-6-methylhepta-1,3-dien-6-yl group at position 6, a hydroxy group at position 8, a 2-methylheptanoyl group at position 11, a methyl group at position 3 and a pyranoxanthone. It is isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. It has a role as a metabolite and a radical scavenger. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a secondary alcohol and a tertiary alcohol.'}"
+CCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-hydroxy-4-methylpentyl group at position 3, hydroxy groups at positions 2 and 12, a 2-methylpentyl group at position 5 and an oxo group at position 6. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a secondary alcohol and a cyclic ketone.'}"
+CCCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a 2-[(1-methyl-2-oxo-1,3-dihydro-2H-pyran-2-yl)carbonyl]-3,5-dihydroxyphenyl group at position 6, a hydroxy group at position 5, a methyl group at position 8, a prenyl group at position 8, a methoxy group at position 21, a cyclic ketal, an enol ether, an enamide, a member of pyranoxanthones and a ketene acetal.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,{'generated_text': 'The molecule is a doubly-charged cyclic ether arising from protonation of the two tertiary amino groups of tetrasulfocyanine acid. It is a conjugate acid of a tetrasulfocyanine acid.'}
+C=CCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, 2-methoxypropan-2-yl group at position 2 and a 10-(acetyloxy)-2-methylhexanoyl group at position 6. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a cyclic ketone and a polyphenol.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=O)c5ccc(N)cc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyranobenzodioxin obtained by formal cyclocodensation between N-(2,3-dihydroxybenzoyl)-N-(2,3-dihydroxypropan-2-yl)-N-(methoxyacetyl)-N-methyl-N-[(3-aminopropoxy)carbonyl]benzoylamino)acetic acid and the secondary amino group of 3-amino-2-hydroxybenzoyl-N-(2,3-dihydroxypropan-2-yl)-N-methyl-N-[(3-aminopropoxy)carbonyl]benzoylamino)acetamide. It is an enantiomer of a N-(2,3-dihydroxybenzoyl)-N-(3,3-dihydroxypropan-2-yl)-N-methyl-N-[(3-aminopropoxy)carbonyl]benzoylamino)acetamide.'}"
+COc1ccc(C2CCC(=O)CC2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.'}"
+O=C(O)C1CC2(CCC1c1ccccc1)SCCS2,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the sulfur is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.'}"
+COC(=O)C1CC2c3[nH]c4ccccc4c3CCN2C1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.'}"
+Cn1c2c(c3ccccc31)C(=O)CC2(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a carboxymethyl substituent at the 1-position. It has a role as a plant metabolite. It is a member of cyclopropanes, a monocarboxylic acid and an olefinic compound.'}"
+CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is 9H-fluorene which is substituted by a 3-(dimethylamino)propyl group at position 2. It has a role as a H1-receptor antagonist. It is an azabicycloalkane, a tertiary amino compound and a monocarboxylic acid amide.'}"
+OCc1ccc[n+](CCc2c[nH]c3ccccc23)c1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of dextrobupivacaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a (S)-dextrobupivacaine(1+).'}
+OCc1ccc2[n+](c1)CCc1c-2[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a quinolinium ion that is 1,2,3,4-tetrahydroquinoline which is substituted at position 2 by a propyl group and at position 4 by a methyl group. A fungicide used to control 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.'}"
+COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a hydroxy group, while the hydroxy group attached to the nitrogen is replaced by a 3-(acetyloxy)-4-hydroxyphenyl group. It has a role as a metabolite. It is a carboxylic ester, an organic heteropentacyclic compound, a member of phenols, an acetate ester and a cyclic ketone. It derives from a naloxone.'}"
+Cl[Cu]Cl,CI,0,{'generated_text': 'The molecule is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+).'}
+CCOC(=O)CCCN(c1sc(C)c(-c2ccccc2)c1C(=O)OCC)S(=O)(=O)c1ccc(C)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-methyl-5-oxohexyl substituent. It is a sulfonamide and a carbamate ester.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolooxadiazepine that is 3-(pyrazol-1-yl)-2H-1,4-benzoxadiazepin-2-one which is substituted at positions 3 and 5 by 2,6-dimethylphenyl and 2-(acetylamino)-2-oxoethyl groups, respectively. It is an antiviral drug used for the treatment of cytomegalovirus (CMV) retinitis, a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an antineoplastic agent. It is a member of acetamides, a pyrazolooxadiazepine, a dicarboxylic acid diamide and an aromatic ether.'}"
+CCCCCCCCN(CCCCCCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of 12-hydroxydodec-2-enoic acid with the amino group of 1-[(8-amino-3-methylocta-2,4-dienoyl)amino]-2-hydroxy-6-methyl-4-oxo-6-hydroxy-7-methyl-1,2,3,4,6,7,8,8-hexahydropyranoquinoline-3-carboxamide. It is a member of pyranoindolizinoquinolines, a carbamate ester, an enol, a tertiary alcohol, a secondary alcohol and a tertiary alpha-hydroxy ketone.'}"
+CN(C)c1nn2c(-c3ccccc3)nnc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,3-benzotriazole substituted by an amino group at position 1 and a methyl group at position 3. It is a member of benzotriazoles and a tertiary amino compound.'}"
+COc1cc(C=Cc2nc3ccccc3nc2C=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a member of morpholines.'}"
+COc1cc2nc(C(O)C(O)c3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and methyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against various bacterial strains. It has a role as an antibacterial agent, an antifungal agent and a plant metabolite. It is an anthraquinone, a delta-lactone, a primary alcohol, an organic heterotetracyclic compound and a member of phenols.'}"
+CC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one substituted at position 4 by a methyl group and at position 6 by a methyl group. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a sulfone, an organic heterotricyclic compound and an organosulfonic acid.'}"
+CNC(=O)OCC1=CC(=O)C=C(OC)C1=O,CI,0,"{'generated_text': 'The molecule is a hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a methyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.'}"
+O=C(c1ccccc1)C1CSS(=O)(=O)C1c1ccccc1,CM,1,"{'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.'}"
+OCCN(CCO)CN(CO)c1nc(N(CO)CN(CCO)CCO)nc(N(CO)CN(CCO)CCO)n1,CI,0,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(ethylene glycol) moiety. It has a role as a mouse metabolite. It is a conjugate base of a tetrahydrofuran(2+).'}
+CCC(c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-chlorophenyl group and at position 8 by a cyclohexyl group. It has a role as an anxiolytic drug, a sedative and a serotonergic agonist. It is an azaspiro compound, a member of pyrroles, a member of monochlorobenzenes and an olefinic compound.'}"
+CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.'}"
+O=C(OCCN1CCSCC1)C(O)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of dihydroisoquinolines that is 1,2,4-triazine-1,4-diol substituted at position 2 by a 1,2,4-triazol-1-yl group and at position 5 by a cyclohexyl group. 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 an anti-arrhythmia drug. It is a member of dihydroisoquinolines, a member of cyclohexanols and a tertiary amino compound.'}"
+O=C(NP(=O)(N1CC1)N1CC1)c1cc(I)ccc1I,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-iodoethyl groups at the amino nitrogen atom. 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 nitrogen mustard and an organoiodine compound.'}"
+CC12CCC(O)CC1=CCC1C2CCC2(C)C1CC1=CC(C#N)C(=O)NC12O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a cyano group. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a nitrile and a member of phenols.'}"
+COC(=O)C12C=CC(C1)n1c(=O)n(-c3ccccc3)c(=O)n12,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dioxoimidazolidin-1-yl and (m-hydroxyphenyl)methyl groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.'}"
+CN(C)C=Nc1c(C#N)c(CC#N)nn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-cyanovinyl and pyridin-2-yl groups. A fungicide used to control a range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is a nitrile, a pyridinecarboxamide, a nitrile and an aliphatic nitrogen antifungal agent.'}"
+CC1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O,CI,0,{'generated_text': 'The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by three methyl groups and a trifluoromethyl group. It has a role as an anticonvulsant and a GABA agent.'}
+NCCCN1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzothiazoles that is 1,2,3,4-tetrahydrodibenzo[b,d]thiol in which the hydrogen attached to the nitrogen is replaced by a p-chlorophenyl group. 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. It is a member of dibenzothiazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+CC(C)N(C=C(C#N)C#N)C(C)C,CI,0,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which the alpha-hydrogen is replaced by an isopropyl group. It is a nitrile and a primary amino compound. It derives from a pentanenitrile.'}
+CN(C)CCC1(c2ccccc2)C=Cc2ccccc21,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional phenyl substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+NCCc1ccc(O)c(O)c1,CI,0,{'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 secondary alcohol.'}
+CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,CI,0,"{'generated_text': 'The molecule is a diterpene that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by methyl groups at positions 2, 6 and 10, a methylidene group at position 2 and an isopropyl group at position 5. It has a role as a metabolite. It is a diterpene and a terpenoid fundamental parent.'}"
+O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,CI,0,"{'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 a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organofluorine compound.'}"
+CNCCCC1c2ccccc2C=Cc2ccccc21,CI,0,{'generated_text': 'The molecule is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It derives from a tryptamine.'}
+CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-3,5-dione substituted by a chloro group at position 6 and a 3-(dimethylamino)propyl group at position 2. It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits inhibitory activity against the enzyme chymase (EC 3.4.21.39). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.39 (chymase) inhibitor. It is a member of morpholines, a tertiary amino compound, a member of benzamides and a tertiary carboxamide.'}"
+O=C1C2CCN(CC2)C1CNC1(c2ccccc2)CCCCC1,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is piperidine substituted at position 1 by a cyclohexyl group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of piperidines and a tertiary amino compound.'}
+O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(6-amino-9H-purin-9-yl)ethyl group. A central and respiratory stimulant, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+c1ccc(C2CN3CCSC3=N2)cc1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by a 2-methylpiperidin-1-yl group at position 2. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.'}"
+COc1ccc(C2OC(=O)c3ccccc32)c2ccccc12,CI,0,"{'generated_text': 'The molecule is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a cyclopropyl(hydroxy)methylidene group at position 4.'}"
+CC(=O)OC1(c2ccccc2)OC(=O)C(C)(C)c2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of psoralens that is psoralen substituted by a acetoxy group at position 4. It is a member of psoralens and an acetate ester.'}
+CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1N,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,3,4-trimethoxybenzene-1-carboxylic acid with ethanol. It is an ethyl ester and a member of methoxybenzenes.'}"
+CN(C)CCC=C1c2ccccc2CSc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tertiary amines that is benzenesulfide in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antidepressant and a dopaminergic antagonist. It is a member of tertiary amines and a tertiary amino compound.'}"
+N=S(=O)(c1ccccc1)c1ccccc1,CI,0,"{'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, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+CCCCC(c1nc2c(c3c1CCCC3)CCCC2)C(O)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a fluoroquinolone that is 1,2,3,4,4a,9,10,10a-octahydroquinoline which is substituted by a 2-(trifluoromethyl)pentyl group at position 2. It is a member of fluoroquinolines, a tertiary alcohol and a fluoroquinolone.'}"
+NC(=O)NN=C1CCC(CC2CCCCC2)CC1,CI,0,{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by a cyclohexyl and a 2-cyclohexyl group respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is a carbohydrazide and a hydrazone. It derives from a hydrazine and a cyclohexylhydrazide.'}
+CN(C)C=NNC(=O)C(O)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is N-methylpyrazole substituted by a 1-hydroxy-3-(dimethylamino)propyl group at position 5. It is a member of pyrazoles, a tertiary amino compound and a member of ethanolamines.'}"
+O=C(c1ccccc1)C1(c2ccccc2)SSC1(C(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2,3-dihydro-1-benzothiophene-1-carboxylic acid in which the hydrogens at positions 4 and 5 have been replaced by phenyl groups. It is an organosulfur heterocyclic compound, a cyclic ketone, an enone, an organic heterobicyclic compound and a member of 1-benzothiophenes.'}"
+CN(C)CC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)C2CCN1CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.'}"
+COC1=NS(=O)(=O)C(C)C(C)(C)O1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-hydroxysulfuric diamide substituted by a methoxy group at position 3 and an oxo group at position 4. It has a role as a metabolite. It is a sulfonamide, a member of hydroxylamines and a tertiary alcohol.'}"
+O=C1NC23CC=CCC12CCC3,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotricyclic compound. It derives from a canthin-6-one.'}"
+O=C1N(c2ccccc2)SN2C3C=CC(C4CC43)N12,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is [1,2,4]triazolo[3,4-b]quinoline bearing an additional cyclohexylsulfanylmethyl substituent at position 2. It has a role as a metabolite. It is a pyrazoloquinoline and an aryl sulfide.'}"
+NN=C(C=C1C(=O)Nc2ccccc21)c1ccccc1,CI,0,"{'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 N-(cyclopropyl)aminocarbonyl, methyl and cyclopropyl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioma cells. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of cyclopropanes and a member of pyrazoles.'}"
+COc1ccc(C=CC(=O)Oc2cc(O)cc(O)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2-furoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. It has a role as a plant metabolite. It is a furoic acid, a phenylpropanoid and a member of guaiacols. It derives from a 2-furoic acid.'}"
+Cc1ccc(S(=O)(=O)SS(=O)(=O)c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by methyl groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.'}
+N#CC(=Cc1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1,CI,0,{'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.'}
+N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the methyl ester of N-[2-(1-aminoethyl)-1H-indol-3-yl]-5-methyl-1,3-dihydro-2H-indol-2-one. An inhibitor of guanylate cyclase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antihypertensive agent. It is a sulfonamide, a member of indoles, a sulfonamide antibiotic and an organic sulfide.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,CI,0,"{'generated_text': 'The molecule is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-dimethylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.'}"
+O=C(c1ccccc1)C(Nc1nc2[nH]c(-c3ccccc3)c(-c3ccccc3)n2n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,3,4-tetrahydropyrazin-2(1H)-one substituted by a cyclohexyl group at position 5 and a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite.'}"
+COCn1c2ccccc2c2nc(-c3ccncc3)nc(-c3ccncc3)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-(4-methoxyphenyl)-2-naphthyl and methyl substituents at positions 3 and 6 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinolines, a member of naphthalenes, a member of naphthalenes, an aromatic ether and a tertiary amino compound.'}"
+C1=[N+]2CC[N+]3=Cc4ccccc4O[Co-3]23([n+]2ccccc2)Oc2ccccc21,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by morpholin-4-yl and pyridinium-4-yl groups respectively. It has a role as a muscarinic antagonist.'}
+O=Cc1c[nH]c2nccnc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an oxo group at position 2. It has a role as a metabolite. It is a conjugate acid of a 2-[(1R)-1-(2-hydroxyethyl)-6-oxoethyl]-1H-imidazole.'}"
+COc1ccc(C2Nc3cc(Cl)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of 1H-indole by a 3-chloro-4-methoxyphenyl group. It is an indole alkaloid, an organochlorine compound, an aromatic ether and an olefinic compound.'}"
+CCC(=O)NC1Cc2cc(C)cc(C)c21,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a propanoyl substituent at position 2. It is a member of cyclopropanes and a monocarboxylic acid amide.'}
+Cc1cc(C)c2c(c1)CC2NC(=O)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.'}"
+Cc1cc(C)c2c(c1)CC2N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino and methyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.'}"
+COc1ccccc1N1CCCSC1=Nc1ccccc1,CM,1,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at position 4 by a 4-methoxyphenyl group. It has a role as a xenobiotic, an environmental contaminant and a xenobiotic. It is a member of thiadiazoles, a monomethoxybenzene and a member of benzenes.'}"
+O=S(=O)(O)SCC1=NCCN1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxy groups at positions 2 and 4. It is a member of pyrimidines and an organic sulfide.'}
+COC(=O)C12C(=CCP1(C)=O)C(c1ccccc1)=NN2c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrazolone that is 1H-pyrazol-3-one which is substituted at positions 1, 4, and 5 by methyl, oxo, and cyclohexyl groups, respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a pyrazolone, a ketone, a member of cyclohexanones, a methyl ester and an enol.'}"
+CSc1ncnc2c1C[PH](Cc1ccccc1)(c1ccccc1)CC2,CI,0,{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at positions 1 and 2 are replaced by methyl groups. It has a role as a plant metabolite.'}
+CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an ethyl 2-nitro-1,3,5-triazine that is the ethyl ester of 2-nitro-1,3,5-triazine. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant and a xenobiotic. It is a C-nitro compound and an ethyl 2-nitro-1,3,5-triazine.'}"
+CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1Br,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of ethyl 2-bromo-1-methoxy-3-methyl-1H-naphtho[2,1-b]pyridin-5-yl, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is an organic anion and an organobromine compound. It is a conjugate base of an ethyl 2-bromo-1-methoxy-3-methyl-1H-naphtho[2,1-b]pyridin-5-yl.'}"
+CCOC(=O)C1(Cc2ccccc2)SCCCS1,CI,0,{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of dimethylsulfanylacetic acid with the hydroxy group of ethanol. It has a role as a metabolite. It is a carboxylic ester and a thioester. It derives from a dimethylsulfanylacetic acid.'}
+CSc1nc2c(n1-c1ccccc1)C(=O)C(OS(=O)(=O)c1ccccc1)C(=O)N2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methanesulfonic acid in which the spirocyclic tertiary amino group has been converted into the corresponding cyclic ketone. It is a proinsecticide (via hydrolysis of the ethyl carbonate group to afford the corresponding cyclopropyl ether). It has a role as a proinsecticide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an azaspiro compound, a carbonate ester, a member of pyrroles, a sulfone and a tertiary carboxamide. It derives from a methanesulfonic acid.'}"
+CC(SC(=N)N)C(=N)N,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.'}
+CCCc1cc(O)nc(SCC(=O)O)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an ethyl group at position 2 and a propyl group at position 5. It is an ether and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+Cc1c(O)c2ccc(Cl)cc2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinoline alkaloid, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.'}"
+O=S(=O)(Cc1ccccc1)C(I)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfone that is N-phenylsulfone in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, iodo, and methyl groups, respectively. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is an organoiodine compound, an aryl sulfone, a member of benzenes, a methyl sulfone and a bridged diphenyl antifungal drug.'}"
+O=S(CC=CCS(=O)c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of sulfones that is diphenyl sulfone in which both of the para hydrogens have been replaced by methyl groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bis(eta(5)-cyclopentadienyl) ester.'}
+COc1cc(OC)c(C=Cc2ccc3ccccc3[n+]2[O-])c(OC)c1,CI,0,{'generated_text': 'The molecule is a nitroarene that is fluorene substituted by a methoxy group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.'}
+Nc1ncnc2c1Sc1nc(Cl)ccc1N2,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-chloroethyl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of monochlorobenzenes.'}"
+COc1ccc(Nc2cc(N)nc(N)n2)c(S)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a 2-methoxy-2-thienyl group at position 5. It is a member of thiadiazoles, a monomethoxybenzene and a thiadiazole.'}"
+CCOC(=O)NNP(=O)(NNC(=O)OCC)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [(2-chloro-1,2-dihydropyrimidin-4-yl)methyl]phosphonic acid. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an antifungal agrochemical. It is a member of pyrimidines, a carbamate ester, an ethyl ester and an organophosphonate fungicide.'}"
+CSc1cc(-c2ccc(Cl)cc2)s[s+]1,CM,1,"{'generated_text': 'The molecule is a sulfonium compound that is 1,3-dimethyl-1-(1,2,4-triazol-1-yl)ethanethiol in which the hydrogen attached to the sulfur is replaced by a 2-chloro-4-methylphenyl group. It is a sulfonium compound, an organic cation and a member of monochlorobenzenes.'}"
+CCOC(=O)c1c(NC(=O)CCl)ssc1=S,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is the ethyl ester of 2-chloro-1,3-thiazolidine-5-carboxylic acid. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an ethyl ester, a member of 1,3-thiazoles and a monocarboxylic acid amide.'}"
+CCC12C=CCN3CCC4(c5cc(C(c6ccccn6)c6cc7ccccc7n6C)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1H-indole substituted by a methylenedioxy group across positions 1 and 2, a hydroxy group at position 3, a methoxy group at position 7 and a dimethylpyrrolidin-1-yl group at position 5. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an oxaspiro compound, a methyl ester, a tertiary amino compound, a member of pyrrolidines and an oxaspiro compound.'}"
+O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2,CI,0,"{'generated_text': 'The molecule is a cyclic ketone. It has a role as an antiviral agent and a marine xenobiotic metabolite. It is a member of phenols, an organobromine compound and a cyclic ketone.'}"
+N#CC(=Cc1cc(Cl)ccc1O)C1CCC([N+](=O)[O-])CC1,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is cyclohexene substituted at position 1 by a hydroxy group and at position 3 by a nitro group. It has a role as a mutagen. It is a C-nitro compound and a hydroxy monocarboxylic acid. It derives from a cyclohexene.'}
+COc1ccc(Nc2ccc3c4c(cccc24)C(=O)N(c2ccc(OC)cc2)C3=O)cc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1C(Cc1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine derivative, having a carboxy substituent at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carboxy group.'}"
+O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1,CI,0,{'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.'}
+CCc1ccc(C(C#N)=Cc2cccc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 1,2,3,4-tetrahydropyrene-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a pyrene.'}"
+CCc1ccc(C(C#N)=Cc2ccccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.'}"
+O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1,CI,0,"{'generated_text': 'The molecule is a quinolinium ion that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a lupanine.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 6,11-dihydroquinoline substituted by a hydroxy group at position 2. Isolated from the roots of Polyalthia debilis, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a quinoline alkaloid, a member of quinolines and a primary alcohol.'}"
+CCc1ccc(C(C#N)=Cc2ccc(OC)cc2)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by a methyl group. It is a nitrile and a monocarboxylic acid amide. It derives from a pentanenitrile.'}
+O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN(CCO)CCO,CI,0,"{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of lysergamine. It is a metabolite of lysergamine. It has a role as a xenobiotic metabolite. It is an organic heterotricyclic compound, a tertiary amine oxide and a N-acylpiperidine. It derives from a lysergamine.'}"
+O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccccc1,CI,0,"{'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-dinitro-4-(phenyl)cyclohexyl group. It is a member of cyclohexanols, a C-nitro compound, a dicarboximide and a tertiary carboxamide.'}"
+ClC1c2ccccc2-c2nsnc2C1Cl,CI,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.'}"
+Cc1ccnc(NC(=O)NC2CCCCC2)c1,CI,0,"{'generated_text': 'The molecule is a cyclic peptide that is piperidine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperidines and a cyclic peptide.'}"
+CSc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-methylthio group, while a hydrogen attached to the other nitrogen is replaced by a methylsulfanyl group. It is a metabolite of the herbicide thiocyclam. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a member of ureas.'}"
+O=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccccc1,CI,0,"{'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 and an epoxide.'}"
+COc1ccc(C(=O)CC(c2ccc(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6, 7 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.'}"
+COc1ccc2c(c1)CSC(c1ccccc1)C2=O,CI,0,{'generated_text': 'The molecule is a thioxanthen-9-one compound having a methoxy substituent at the 2-position and a methyl substituent at the 10-position. It has a role as an antiviral agent.'}
+O=c1scc(-c2ccc(C(F)(F)F)cc2)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trifluoromethyl and mercapto groups respectively. It is a member of dithianes, an organofluorine compound and a thioaldehyde. It derives from a hydride of a 1,2-dithiane.'}"
+COc1ccc(-c2sc(N=Cc3cc(Br)cc(Br)c3O)c(C#N)c2C)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a 1-hydroxy-4-methoxyphenyl group at position 1, a methyl group at position 2 and a 4-methoxyphenyl group at position 7. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of thianthrenes, an aromatic ether, a member of phenols and a nitrile.'}"
+C(#CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a terpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite.'}"
+COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(C(C)C)cc2)c1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.'}
+N#CC1=C(N)CCC(C#N)(c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dioxo-2-azabicyclo[3.2.0]heptan-2-ylidene group which in turn is substituted by a pyridin-4-yl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a nitrile and a nitrile.'}"
+Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and thioxo groups, respectively. It is an insecticide used for the control of poultry ectoparasites. It has a role as a xenobiotic, an environmental contaminant and an ectoparasiticide. It is a member of thiadiazoles, an organochlorine compound, an organosulfur compound and a thiadiazole antifungal agent.'}"
+O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine-2,4-dione substituted at position 2 by a 4-chlorophenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of thiazolidines, a member of monochlorobenzenes and a member of phenylureas.'}"
+Cc1ccc(C(=O)C(=C(S)Nc2cccc(Cl)c2)[n+]2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.'}"
+Clc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the resulting from the formal condensation of the carboxy group of phosphonic acid with the hydroxy group of (1R,2R)-2-(p-chlorophenyl)ethan-1-ol. It is a phosphonic ester and a member of monochlorobenzenes. It derives from a phosphonic acid.'}"
+C=COCCC(C(=O)OCC)C(=O)OCC,CI,0,{'generated_text': 'The molecule is a dieter obtained by the forma condensation of the two carboxy groups of dimethylmalonic acid with methanol and 2-methylenebutanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a dimethylmalonic acid.'}
+O=C(COc1ccc(Cl)cc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal xenobiotic metabolite and a xenobiotic metabolite. It is a hydroxy monocarboxylic acid and an ether.'}
+O=C(NCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a (1R,2S)-1-(p-fluorophenyl)-2-hydroxyethyl group. It is a member of phosphonic acids, a secondary alcohol and a member of ethanolamines. It derives from a methylphosphonic acid.'}"
+CCCCN1C(=O)C(=O)N(c2ccccc2C(F)(F)F)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3,5-dicarboxamide substituted by a trifluoromethyl group at position 1 and a pentyl group at position 5. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of pyrrolidines, a carbohydrazide and a pyrrolidine alkaloid.'}"
+NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 4-chloro-3-(trifluoromethyl)benzoic acid with the amino group of N-methanesulfonamide. It is a sulfonamide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of (trifluoromethyl)benzenes.'}"
+COc1ccc(C=NNC(=S)Nc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (3-methoxyphenyl)nitrilo group at position 5. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of thiadiazoles, a hydrazone and a member of benzenes.'}"
+S=C(NN=Cc1ccccc1Cl)Nc1ccccc1,CI,0,"{'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 tetrahydro-2H-pyran-4-yl, p-chlorophenyl and methyl groups, respectively. 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 member of pyrazoles, a member of monochlorobenzenes, a conazole fungicide and a triazole fungicide.'}"
+O=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-(2-oxoethyl)-1,3-thiazol-4-yl group. It is a member of 1,3-benzothiazoles, a member of monofluorobenzenes and a sulfone.'}"
+CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a dicarboxylic acid monoester and a hapten. It derives from a traseolide.'}
+CCCCCCCCN(N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-hydroxy-4-(2-methylbutyl)phenyl group at position 3, hydroxy groups at positions 5, 9 and 10 and a methyl group at position 6. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, a member of pyranoxanthones, a biaryl, an acetate ester and a secondary alcohol.'}"
+CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-methoxyphenyl, methyl, and oxo groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ether, a member of 1-benzothiophenes and a methyl ketone.'}"
+CNC(=O)Nc1ccc(Cl)cn1,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which a hydrogen attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a member of ureas and a dichlorobenzene.'}"
+Cc1c(NC(=O)OCc2ccccc2)no[n+]1[O-],CI,0,{'generated_text': 'The molecule is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.'}
+O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1S,CI,0,"{'generated_text': ""The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.""}"
+CCNC(=S)NN=C(c1ccc(OC)cc1)P(=O)(OCC)OCC,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen attached to a sulfur is replaced by a 1-[(ethoxycarbonyl)amino]-2-thioxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.'}"
+CC(C)(C)C1=CC(=O)C(Cl)(C(C)(C)C)C(Cl)C1=O,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-oxocyclopropanecarboxylic acid with the tertiary hydroxy group of 4-hydroxy-2-methyl-3-oxocyclopent-3-en-1-one. It is a cyclopropanecarboxylate ester, an organochlorine compound and an oxo monocarboxylic acid.'}"
+CN(C)c1ccc(C=Cc2ccnc3c(O)cccc23)cc1,CI,0,"{'generated_text': 'The molecule is an azamacrocycle that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at position 5. It is used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is an azamacrocycle, a lactam, an organic heterotricyclic compound, a cyclic ketone and a tertiary amino compound.'}"
+O=C(c1ccccc1)c1ccsc1C(=O)O,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a 2-sulfanyl group at position 4. It has a role as a metabolite. It is a monocarboxylic acid and an aryl sulfide.'}
+O=C1CCc2c(Cl)sc(Cl)c21,CI,0,"{'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 methyl group and at position 4 by chlorine. It is a member of tetralins, an organochlorine compound and an organic sulfide.'}"
+CCOC(=O)C(c1ccsc1)C(C(=O)OCC)c1cccs1,CI,0,"{'generated_text': 'The molecule is a malonate ester that is dimethyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.'}"
+CC(C)(C)c1ccc(SS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibunic acid. It has a role as a metabolite. It is a sulfone and a tertiary alcohol. It derives from a dibunic acid.'}
+O=[N+]([O-])NCC(NN[N+](=O)[O-])N[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a trianionic form of nitric acid having anionic carboxylic acid and phosphate groups and a protonated imino group. It is a conjugate acid of a nitrate.'}
+COC1C=COC2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles that is 3,8,9-trihydroxy-2H-pyrano[2,3-a]pyrrole-4,5-dione which is substituted at positions 2, 3, 8, and 9 by methyl groups, and at positions 1, 3, 8, and 9 by 2-methoxy-2-oxoethyl, methyl, and groups, respectively. It is a fungicide isolated from the fungus, Bionectria spectabilis and exhibits antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a pyranopyrrole, a tertiary alcohol, an enol ether, an enone, a secondary alcohol, a cyclic ketone and an aromatic ketone.'}"
+COC1=NC2=CC(=O)c3c(c(OC(C)=O)c(C)c4c3C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C(C)C=CC=C1C)O4)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles that is 3,4-dihydro-2H-pyrano[2,3-a]pyrrole-4,5-dione which is substituted at positions 2, 3, and 6 by methyl, 2-hydroxy-4-oxo-4H-pyran-2-yl, and methyl groups, respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of pyranopyrroles, a gamma-lactone, a member of phenols and a cyclic ketone.'}"
+O=C1C2=C(C(=O)C3=C1C1CCC3C1)C1CCC2C1,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four oxo substituents at positions 3, 6, 6 and 8. It has a role as a photosensitizing agent, a metabolite, an antioxidant, a neuroprotective agent and an antibacterial agent. It is a cyclic terpene ketone, a member of phenols and a cyclic terpene ketone.'}"
+Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CCC2C.F[P-](F)(F)(F)(F)F,CI,0,"{'generated_text': 'The molecule is a phosphorus hydride consisting of a central phosphorus atom with a cyclopentyl substituent. It has a role as a fundamental metabolite. It is a member of phosphonic acids, a phosphorus hydride and a member of indanes. It contains a cyclopentyl group. It derives from a hydride of an indane.'}"
+C=CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a terpene phosphine in which phosphane is substituted with three phenyl groups. It is produced by some species of fungi and is known to possess antibacterial properties. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an environmental contaminant, a xenobiotic and a herbicide.'}"
+O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1,CI,0,"{'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.'}"
+Cc1cccc(NC(=S)NC(=O)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is N-phenylglycine in which the hydrogen at position 2 has been replaced by a (p-aminophenyl)sulfanyl group. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of benzamides, a substituted aniline and a sulfide. It derives from a N-phenylglycine.'}"
+C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,CI,0,{'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.'}
+COc1cc2c(cc1OC)-c1[nH]c(=N)sc1CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by methoxy groups at positions 2 and 6. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a serotonergic agonist, a dopamine agonist and an antihypertensive agent. It is a member of benzothiazoles, a tertiary amino compound and an aromatic ether.'}"
+Oc1cc2c(cc1O)-c1[nH]ncc1CC2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one substituted by a cyclopropyl(hydroxy)methylidene group at position 5. It has a role as a metabolite. It is a member of phenols, an organic heterobicyclic compound, a cyclic acetal, an oxacycle and a secondary alcohol.'}"
+CCCCCCCCCCCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a sulfooxy fatty acid that is tricosanoic acid substituted by a sulfooxy group at position 2. It has a role as a marine metabolite. It is a sulfooxy fatty acid, a long-chain fatty acid and a fatty acid 22:0. It derives from a tricosanoic acid.'}"
+COc1cc2c(c(OC)c1OC)CCC1C(=O)NN=C21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a [(2,4-dimethoxy-3-oxopropyl)carbamoyl]nitrilo group at position 2 and by methoxy groups at positions 4 and 5. It is a member of oxazolidines, a carbamate ester, an aromatic ether and a tertiary amino compound.'}"
+COc1cc2c(c(OC)c1OC)-c1oncc1CC2,CM,1,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by methoxy groups at positions 4 and 6, a methyl group at position 3 and a 3-(cyclopropylmethoxy)propyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a cyclic ketone and a member of cyclopropanes.'}"
+COc1cc2c(c(OC)c1OC)C1=NNC(=O)C1(C)CC2,CI,0,"{'generated_text': 'The molecule is a pyrimidopyrimidine that is pyrimido[5,4-d]pyrimidine-4,6-dione substituted by a methoxy group at position 6 and a 3-(3,4-dimethoxyphenyl)propyl group at position 2. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an aromatic ether, a pyrimidopyrimidine and a dicarboximide.'}"
+CCCCC(=O)N1C(=O)C(=CN(C)C)c2cc(C=O)ccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a butyl group at position 3, a methyl group at position 2 and a 3-oxohexyl group at position 5. It is isolated from the fermentation broth of Penicillium minioluteum and exhibits antibacterial activity against Staphylococcus aureus. It has a role as an antibacterial agent, an antimicrobial agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.'}"
+CC[N+]1(CC)CCC(=O)[Pd-2]12[O+]=C(C)CC(C)=[O+]2,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion and a member of pyrrolidin-2-ones. It has a role as an intercalator and a fluorochrome.'}
+CC(C)(O)C1CCC2(C)CC(=O)NCCN12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohexanone substituted at C-1, -2 and -5 by hydroxy groups and at C-4 by a 1-hydroxyethyl group. It has a role as an anti-ulcer drug. It is a cyclic ketone and a secondary alcohol.'}"
+COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine.'}"
+COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=C(C=NN3CCCCC3)C1=O)C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone antibiotic that is effective against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic ketone, a member of phenols, an aromatic ether, a member of piperidones, a cyclic ketone antibiotic and a monocarboxylic acid amide. It is a conjugate acid of a talaroquine(1-).'}"
+Cc1ccc(S(=O)(=O)ON=C(CCC(=NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-phenyl-N-(sulfooxy)propanamide in which the sulfonamide nitrogen is substituted by a 1-(4-cyclobutyl-1-hydroxy-2-methylphenyl)ethyl group. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a sulfonamide, a member of cyclobutanes and a sulfonamide antibiotic.'}"
+C1=CNc2ccccc2N=C1,CI,0,"{'generated_text': 'The molecule is an imidazole tautomer which has the migrating hydrogen at position 1. It is a mancude organic heterobicyclic parent, a monocyclic heteroarene and an imidazole. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole.'}"
+CCN=C1SC2C(=O)N(C)C(S1)C(=O)N2C,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by ethyl and oxo groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of guanidines.'}"
+CNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a cyclic ketone, an aromatic ether, an olefinic compound, an organic heterotetracyclic compound and a tertiary alcohol.'}"
+COc1ccc(CC#N)c(OCc2ccccc2)c1,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methoxyphenyl group while a second is substituted by a 3-(allyloxy)propyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a monomethoxybenzene. It derives from an acetonitrile.'}
+Nc1ccc(N=O)c(N)n1,CI,0,"{'generated_text': 'The molecule is a pyrimidine having keto groups at the 2- and 4-positions and a methyl group at the 5-position. Used mainly 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). It has a role as a Lewis acid, a diagnostic agent and a reagent. It is a member of pyrimidines and a biaryl.'}"
+N=c1[nH]c(Cl)cc2nsnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1,2,4-triazol-3-one substituted at position 2 by a 2-chlorophenyl group. It is a member of imidazoles, a member of monochlorobenzenes and a member of thiophenes.'}"
+Nc1nc(N)c(N=O)c(Nc2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.'}"
+CNC1=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-(1-hydroxyethyl)-4,11-dimethylpyrrolo[2,3-b]pyridine-3,14-dione carrying two additional methyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 2 and 9. It is a pyrrolopyridine, a cyclic ketone, an enol, an aromatic ether, a member of phenols and a tertiary alpha-hydroxy ketone.'}"
+CCOC(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an ethyl group. It is a N-acylpiperidine, a monocarboxylic acid amide and a secondary amino compound.'}"
+COc1cc(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)ccc1N(C)C,CI,0,"{'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 p-methoxyphenyl group. It is a member of piperidines, a tertiary amino compound, a tertiary alcohol and a member of benzenes.'}"
+CCN(CC)P1OCC(C)O1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.'}
+COc1ccc(OP2OCC(C)O2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of furans that is furan substituted by a 2-methoxy-1-hydroxyethyl group at position 2. It has a role as a metabolite.'}
+CN1CCN(C)P1c1ccccc1,CI,0,{'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.'}
+CCCC[Sn](CCCC)(CCCC)CS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is an organotin compound that is the O-dimethyl derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an alkyl sulfide. It derives from a fentin hydroxide.'}"
+CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C(C)CC(=O)OCC2(CC1O)C4(C)C31CO1,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 2 and a 3-methylbutanoyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols, a member of pterocarpans, a member of phenols and an aromatic ether.'}"
+OC1COCC2N3C(=NN12)Sc1ccccc13,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by methyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of cyclopropanes.'}"
+O=[N+]([O-])c1ccc(C2OCC3CSCN32)cc1,CI,0,{'generated_text': 'The molecule is an organic cation resulting from the protonation of the primary amino group of agroclavine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an agroclavine.'}
+COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(O)(O2)C(C)CC3(C)C)C1C)c1cccc(O)c1,CM,1,"{'generated_text': ""The molecule is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heterotricyclic compound and a member of 2-pyranones. It derives from a fluoran.""}"
+CC1C[PH](c2ccccc2)(c2ccccc2)Cc2ccccc21,CI,0,{'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 1-methylcyclohex-3-en-1-yl group. It is a member of cyclohexanols and a member of phosphonic acids. It derives from a phosphonic acid.'}
+Cc1cc(NCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazolines that is dethiobiotin carrying a methyl substituent at position 9. An antimalarial agent, it is used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a member of imidazolines, a member of ureas, a tertiary amino compound and an aromatic amine. It derives from a dethiobiotin.'}"
+CP1(=S)CCC2=C1c1ccc(O)cc1CC2,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a thiol group at position 1 and a propyl group at position 4 respectively. It has a role as a metabolite. It is a member of cyclopentanes and a member of thiols.'}
+COC1CC(N)C(O)C(CN=[N+]=[N-])O1,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a methoxy group at position 2 and an amino group at position 3. It is an epoxide and a ketone. It derives from a hydride of a styrene.'}
+COc1ccc(CCNc2ccc(NCCc3ccc(OC)c(OC)c3)c3c2C(=O)c2ccccc2C3=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is 4-(2-methoxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the nitrogen is substituted by a 4-[(2-hydroxy-4-methoxyphenyl)methyl]-2,6-dimethoxyphenyl group. It is an amino acid, a piperidinecarboxamide, a member of benzamides and a dicarboximide.'}"
+CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(O)C(C)=CC32)C2C(C)(C)C12OC(C)=O,CM,1,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the tertiary hydroxy group of 7-hydroxy-3-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a phytocannabinoid.'}"
+NS(=O)(=O)c1ccc(NN=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1,CI,0,"{'generated_text': ""The molecule is an N-sulfonylurea that is 3-(pyrazol-1-yl)urea in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 1, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is a member of ureas, a member of pyrazoles, a sulfonamide, a member of pyrazoles, a tosylate ester and a tertiary carboxamide. It is a conjugate acid of a Milling yellow 3G(1-).""}"
+OCCN1OCCCC1c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a ethyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.'}
+Cc1ccc(S(=O)(=O)CC2(Br)CCc3ccccc3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone.'}"
+Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a sulfone, a member of triazoles and a dichlorobenzene.'}"
+c1ccc([PH](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which the methyl hydrogens have been replaced by cyclopropyl, p-tert-butylphenyl and methyl groups (the R-enantiomer). A fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of piperidines, a tertiary amino compound and an olefinic compound.'}"
+O=C1C[N+]2(Cc3ccccc3)CCC1CC2,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by methyl and cyclohexyl groups respectively. It has a role as a muscarinic antagonist.'}
+OC1(c2ccccc2)CSC2=Nc3ccccc3C3CCN1N23,CI,0,"{'generated_text': 'The molecule is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide.'}"
+NC(=O)c1c2n(c3ncnc(N)c13)C1OC(CO)C(O)C1S2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-(9H-purin-9-yl)propanol carrying additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 1 and 4 respectively. It has a role as a metabolite. It is a member of oxopurines, a member of phenols, a secondary amino compound, an aromatic ether and a cyclic ketone.'}"
+O=C1CCCCc2scc(C(=O)O)c2N1,CI,0,{'generated_text': 'The molecule is a sulfamic acid having a cyclohexyl substituent at the 5-position. It has a role as a hapten. It is a member of sulfamic acids and a non-proteinogenic alpha-amino acid.'}
+CSC1=NC(=O)C2(CCCCC2)N(C)N1,CI,0,"{'generated_text': 'The molecule is a metabolite of thiocyclam. It has a role as a marine xenobiotic metabolite. It is a member of thiocyclams, a tertiary amino compound and an organic sulfide. It derives from a thiocyclam.'}"
+O=C1CC2(C(=O)N1CN1CCOCC1)c1ccccc1-c1ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 4-(morpholin-4-yl)-3-(morpholin-4-yl)propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary amino compound and an oxopurine.'}"
+O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3,CI,0,"{'generated_text': 'The molecule is a 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 methyl group, and the methyl group attached to the nitrogen has been replaced by an ethyl 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 tertiary amino compound. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.'}"
+CC(C)N=C1CCCC1C(=S)SSC(=S)C1CCCC1=NC(C)C,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 4-tert-butyl-1,2-thiazol-3-amine. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a 4-tert-butyl-1,2-thiazol-3-amine. It derives from a hydride of a 1,2-thiazole.'}"
+CCN(C)c1nc(N(C)CC)c2nc(N(C)CC)nc(N(C)CC)c2n1,CI,0,{'generated_text': 'The molecule is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-[diethylamino]ethyl and 3-[3-(dimethylamino)propyl groups. It has a role as a chelator and an apoptosis inducer. It is a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.'}
+CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CCCCCc7c6[nH]c6ccccc76)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,CI,0,"{'generated_text': 'The molecule is an alkaloid ester, a methyl ester, an acetate ester, a tertiary amino compound, an organic heterohexacyclic compound and an organic heteropentacyclic compound.'}"
+CN1C(=O)C23SSC1(C)C(=O)N2c1ccccc1C3(C)C,CI,0,"{'generated_text': ""The molecule is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide.""}"
+O=C1Oc2ccccc2C(=O)C1=C1SSC(c2ccccc2)=C1c1ccccc1,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthols.'}
+COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1OC,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+O=C1c2cc(Br)ccc2OC2CCON12,CI,0,{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a bromo group at position 6. It is a member of 1-benzofurans and an organobromine compound.'}
+C=C(C)C1CCC2(CO)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is tetralin which is substituted at positions 1, 3, 5, and 6 by oxo, hydroxy, and 1-naphthyl groups, respectively. It has a role as an antiviral agent. It is a member of tetralins, a member of naphthalenes, a beta-hydroxy ketone and a primary alcohol. It derives from a hydride of a tetralin.'}"
+O=C1C2CCC(N1CCc1ccccc1)n1c(=O)n(-c3ccccc3)c(=O)n12,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 1,3,4,5-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing a methyl substituent at position 3 and two oxo substituents at positions 7 and 8. It has a role as a Jacobaea metabolite. It is a pyrrolopyrazine and a carbonyl compound.'}"
+O=C1C2CCC(N1c1ccc(F)cc1)n1c(=O)n(-c3ccccc3)c(=O)n12,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 2,4-difluorophenyl group. It is a potent inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) in combination with bortezomib and dexamethasone for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azabicycloalkane, a member of piperidines, a lactam and an organofluorine compound. It is a conjugate acid of an avibactam(1-).'}"
+Cc1c(C)[n+]([O-])c2cc(C=[N+]([O-])CCO)ccc2[n+]1[O-],CI,0,"{'generated_text': ""The molecule is a pyridinium salt that is the cationic component of the histological dye 'iodine green'. It has a role as a fluorochrome and a histological dye. It is an organic heterobicyclic compound and a pyridinium salt.""}"
+CN1CC2CC3=C(CCC45CC6C(C=C34)C63CCC4(CC67CCC8C9(C)CCCC8%10C(C6CC4CC7%10)N(C)C9)OC53)C(C)(C2)C1,CI,0,{'generated_text': 'The molecule is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organonitrogen heterocyclic compound.'}
+COCC12CCC(OC)C34C5CC6(O)C(OC)C=C(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2,CI,0,"{'generated_text': 'The molecule is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein.'}"
+Cc1ccc2c(c1)sc1nncn12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+Cc1cc(C)c2c(c1)sc1nncn12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+O=C1COC(c2ccccc2O)=NN1CCCN1CCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 5-hydroxypyrrolidin-2-yl group at position 3. It has a role as a metabolite. It is a member of pyrazoles, a member of pyrrolidines and a secondary alcohol.'}"
+CC(C)OC1CC(C)(C)c2c(-c3ccccc3)nn(-c3ccccc3)c2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 1-(p-isopropoxyphenyl)ethyl group. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It has a role as an antifungal agent and a sterol biosynthesis inhibitor. It is a member of morpholines, a tertiary amino compound, a morpholine antifungal drug and an ether.'}"
+COc1ccc(C(=NN)C2=NNC3(CCCCC3)NN2)cc1,CI,0,"{'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 cyclohexyl, p-methoxyphenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of pyrimidines, an aromatic ether and a secondary amino compound.'}"
+Cc1cc(=O)n2c(nc3ccccc32)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-thienyl)methyl group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a tertiary amino compound.'}"
+Cc1ccc2c(c1)nc1sc(C)cc(=O)n12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinoline which is substituted by a methylnitrilo group at position 3 and by a cyclopropyl group at position 5. It is a metabolite of the widespread carcinogen cyclopropane. It has a role as a marine xenobiotic metabolite. It is an organic heterobicyclic compound, an organosulfur heterocyclic compound, a cyclic ketone, a lactam and an alkaloid.'}"
+Cc1cc(=O)n2c(nc3cc(Cl)ccc32)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-chlorophenyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a member of monochlorobenzenes.'}"
+Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a methylnitrilo group, chloro group and a cyclopropyl group at positions 1, 4 and 6, respectively. It is a member of dibenzofurans, an organochlorine compound, a member of cyclopropanes and a tertiary amino compound. It derives from a hydride of a dibenzofuran.'}"
+Clc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1Cl,CI,0,"{'generated_text': 'The molecule is a 1-acetyl-4-(2,4-dichlorophenyl)-2,6-dimethyl-1,3-dihydro-2H-pyrrolizine-1-carboxylate that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-fenticonazole is used as a cough suppressant. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.'}"
+Clc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1,CI,0,"{'generated_text': 'The molecule is a 1-benzofuran that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a methyl group at position 5. It is a depressant, an agonist at the subtypes alpha and gamma of the GABA receptors. It has a role as a xenobiotic, an environmental contaminant and a GABA modulator. It is a 1-benzofuran, an organochlorine compound, an organic heterotetracyclic compound and a synthetic cannabinoid.'}"
+c1ccc(CN2COc3c(ccc4ccccc34)C2)cc1,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is 1-azabicyclo[3.2.0]heptan-7-one substituted by a methyl group at position 2, a methylidene group at position 6 and a cyclohexyl group at position 1. It is a bridged compound, a cyclic ether, a tertiary amino compound and an azabicycloalkane.'}"
+COc1[nH]c(C(O)C2OC(C)(C)OCC2O)nc1C#N,CI,0,"{'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.'}"
+Cc1ccc(SSc2nnnn2C)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.'}
+Cc1cc(C)c(S(=O)(=O)Sc2nnnn2-c2ccccc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by a cyclohexyl and a phenylsulfanyl 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 sulfone. It derives from a sulfamide.'}"
+CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1,CI,0,"{'generated_text': 'The molecule is an oxazinoquinoline that is 1-oxazino[4,5-f]quinoline substituted by a chloro group at position 8 and a methyl group at position 2. It is a metabolite of the drug clofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an organochlorine compound, a cyclic ketone and an oxazinoquinoline.'}"
+CCOC(=O)c1cc(Cl)cc2c(=O)c3c(O)c4[nH]c5c(C(=O)OCC)cc(Cl)cc5c(=O)c4c(O)c3[nH]c12,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, an organochlorine compound, a cyclic ether, a bridged compound, a cyclic ketone, an enol, an epsilon-lactone and an aromatic ketone.'}"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ncc(Br)cc1Br,CI,0,"{'generated_text': 'The molecule is a cyclohexylcarboxamide obtained by formal condensation of the carboxy group of 4-bromo-2-methoxybenzoic acid with the amino group of 1-(2,4-diaminoethyl)-2-methylaniline. It is a cyclohexylcarboxamide, an organobromine compound, an organofluorine compound and a secondary carboxamide.'}"
+C[c-]1nc2ccccc2c(C(=O)NO)[n+]1=O,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxy-3-methyl-1H-benzimidazol-2-amine in which the the hydrogens at positions 1 and 5 are replaced by nitro groups. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of benzimidazoles and a N-hydroxy-alkylpyrrolidine.'}"
+S=C(c1cc(Br)ccc1Br)N1CN2CCN(C2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted at position 1 by a 2-(1-bromo-2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propyl group. It is a member of 1,2,4-benzotriazoles, a N-arylpiperazine and an organobromine compound.'}"
+C[S+](C)c1ccccc1NC(C)(C)C.O=C(O)C(F)(F)F,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is the hydrate of trifluoroacetamide sulfonate. It has a role as a cholinergic drug and a muscarinic antagonist. It is a hydrate and a sulfonium compound. It contains a trifluoroacetamide sulfonate.'}
+N#CC(C(=N)c1ccccc1)=C1SSC(=C(C#N)C(=N)c2ccccc2)S1,CI,0,"{'generated_text': 'The molecule is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-carbamimidoylthiobenzoic acid with the amino group of 2-[(5-cyanopyridin-2-yl)methyl]-1,3-thiazol-2-amine. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of 1,3-thiazoles, an aromatic ketone, an aryl sulfide and a nitrile.'}"
+CCOc1ccc2nc3cc(N=Nc4ccc5c(N)c6cc(OCC)ccc6nc5c4)ccc3c(N)c2c1,CI,0,{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.'}
+C=C(C)CN1C(=O)C(C)SC1=NN=C1SCC(=O)N1C,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is pyrimido[5,4-d][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a thiocarbonyl compound.'}"
+NCCCCNC(c1ccccc1)C(O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-methylpiperidin-1-yl)butyl]amino group at position 2. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a plant metabolite. It is a member of piperidines, a tertiary amino compound, a secondary amino compound and a ketone.'}"
+Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is pyrimido[5,4-e][1,2,4]triazine which is substituted at positions 3 and 6 by oxo groups, at position 8 by a thioxo group, and at position 11 by a carboxymethyl group. It is an aryl sulfide, a pyrimidotriazine, a thiocarbonyl compound and a pyrimidotriazine.'}"
+COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a mononitronaphthalene substituted by a nitro group at position 2. It has a role as an environmental contaminant and a mouse metabolite.'}
+Cc1cnc2c(c1)CCCC2C(N)=S,CI,0,"{'generated_text': 'The molecule is a sulfoxide that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by mercapto and methyl groups, respectively. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfoxide and a member of pyrroles.'}"
+COCCCNC1=C(C#N)C(=O)NC(c2cccc([N+](=O)[O-])c2)S1,CI,0,"{'generated_text': 'The molecule is a thioester that is a synthetic analogue of thioester with a nitroso group at position 10. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of thioesters, a C-nitro compound, a nitrile and a thioester.'}"
+CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC,CI,0,{'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 ethoxycarbonyl 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 ester. It derives from a phenylbutazone.'}
+O=S1(=O)C(c2ccc(F)cc2)=C(O)c2cc3ccccc3nc21,CI,0,"{'generated_text': 'The molecule is a thiazolidinone that is 1,3-thiazolidine-2,4-dione which is substituted at position 5 by a 5-(trifluoromethyl)phenyl group and at position 3 by a p-fluorophenyl group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.'}"
+O=C1OC2CSCC2O1,CI,0,{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.'}
+CC(=O)OC1SC(OC(C)=O)C2OC(=O)OC12,CI,0,"{'generated_text': 'The molecule is an acetate ester that is phenyl acetate substituted by a formyl group at position 5 and acetate groups at positions 3 and 4 respectively. It is a member of acetophenones, a diester and a member of furans.'}"
+CCC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,CI,0,{'generated_text': 'The molecule is a tetracarboxylic acid. It has a role as a coenzyme. It is a conjugate acid of a tetracarboxylate(2-).'}
+CC[Sn](Cl)(Cl)CC,CI,0,{'generated_text': 'The molecule is an organotin compound that is tin dichloride (anh.) substituted by a methyl group at position 2. It is a tautomer of a 2-methyltetrahydrotinium.'}
+NCC(SSC(CN)C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has a role as a human metabolite. It is a tautomer of a homocystine zwitterion.'}
+Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[N+]([O-])C2,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 has been replaced by a nitro group. It is a C-nitro compound and a member of pyrrolidines.'}
+O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-(4-fluorophenyl)ethyl group, while the 5-pro-S-hydrogen is substituted by a 3-(trifluoromethyl)phenyl group. It is an insecticide from Dow AgroSciences LLC. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a member of pyrrolidin-2-ones and an organofluorine compound.'}"
+O=[N+]([O-])c1ccc(C=[N+]([O-])CCO)o1,CI,0,{'generated_text': 'The molecule is a pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of a pyridoxaminium(1+).'}
+C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)CC(C)CC=CC3C1O,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, hydroxy, and 2-(p-hydroxyphenyl)ethyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a second generation antipsychotic. It is an azaspiro compound, a member of phenols, a tertiary alcohol and an aromatic ketone.'}"
+O=C1OC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)N1C3C(=O)OC(=O)C3C(c3ccc([N+](=O)[O-])cc3)N21,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by nitro groups at positions 4, 6, 7 and 8 and a hydroxy group at position 1. It is isolated from a soil-derived actinomycete, Streptomyces sp.CNQ-418 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a delta-lactone, a cyclic ether, an oxacycle and a tertiary alcohol.'}"
+CC1=CCCC2C1(C)CCC(C)C2(C)Cc1cc(O)ccc1O,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 6, a methyl group at position 1 and a prop-1-en-2-yl group at position 2. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and an enol.'}"
+CCOC(=O)C=C(C)NCCSSCCNC(C)=CC(=O)OCC,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the diester obtained by the formal condensation of the carboxy groups of N-acetyl-beta-methylthiocholine with ethanol. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide. It is a carbamate ester, a member of thiochols and a carbamate ester. It derives from a N-acetyl-beta-methylthiocholine.'}"
+Clc1nc(Cl)nc(N2CCCc3ccccc32)n1,CI,0,"{'generated_text': ""The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine.""}"
+COc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is isoindole-1,3(2H)-dione which is substituted by a 4-methoxybenzyl group at position 2. It is a potent, highly selective oral tyrosine kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of isoindoles, a monomethoxybenzene, a member of cyclopropanes and a tertiary amino compound.'}"
+CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1,CI,0,"{'generated_text': 'The molecule is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.'}"
+O=P12OP(=O)(O[Pd-2]3(NCCN3)O1)O[Pd-2]1(NCCN1)O2,CI,0,{'generated_text': 'The molecule is a hydrate that is the dihydrate form of disodium tetraborate. It has a role as a schistosomicide drug. It is a hydrate and a mineral. It contains a disodium tetraborate.'}
+CC(=O)NC(C(=O)O)C(C)(C)SN=O,CI,0,{'generated_text': 'The molecule is a nitroso compound that is N-acetyl-D-penicillamine in which the sulfanyl hydrogen is replaced by a nitroso group. It has a role as a nitric oxide donor and a vasodilator agent. It is a nitroso compound and a nitrosothio compound. It derives from a N-acetyl-D-penicillamine.'}
+O=C1NC2CSC(CCCCC(=O)N(CCP(c3ccccc3)c3ccccc3)CCP(c3ccccc3)c3ccccc3)C2N1,CI,0,"{'generated_text': 'The molecule is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a hydride of a phosphoramidate.'}"
+CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,CI,0,{'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.'}
+N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncn3ccnc3c12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 2,2-di-1,3-benzodioxole substituted at position 4 by a [(7-bromo-1,2,4-triazol-1-yl)methyl]amino group. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of benzodioxoles, a member of triazoles, a secondary amino compound, a tertiary amino compound and an aromatic amine.'}"
+N#CC(=Cc1cc(Cl)cc(Cl)c1O)c1nc2ccccc2[nH]1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 2-amino-1,3-benzoxazole in which the hydrogen atom at position 4 is substituted by a 5-chloro-2-hydroxyphenyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of 1,3-benzoxazoles, a member of phenols, a secondary amino compound and an aromatic amine.'}"
+N#CC(=Cc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole in which the hydrogens at positions 3 and 4 of the benzene ring are replaced by cyano groups. A fungicide used to control 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 benzotriazoles, a nitrile and an organochlorine compound.'}"
+COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of 4-ethoxy-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of 1-(2-aminoethyl)-2-methylpiperidine. It is an ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a piperidinecarboxamide, a member of 1,3-thiazoles, an aryl sulfide and a nitrile.'}"
+CC1C(=O)C(C)C(c2ccccc2)NC1c1ccccc1,CI,0,{'generated_text': 'The molecule is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound.'}
+CN(C)CCNC(=O)c1noc2c1CSc1ccccc1-2,CI,0,"{'generated_text': 'The molecule is an oxazinane that is 6-methyl-1,3-oxazinane in which the hydrogen attached to the nitrogen has been replaced by a 3-(dimethylamino)propyl group. It has a role as a marine xenobiotic metabolite. It is an oxazinane, a tertiary amino compound, an organic disulfide and a tertiary amino compound.'}"
+CC(=O)Oc1cc(C)c(Cl)c2c(OC(C)=O)cc(C(C)=O)c(O)c12,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of 2,4,6-trihydroxy-2-methyl-3-oxo-3,4-dihydro-2H-furo[2,3-h]chromen-2-one. It is a furanocoumarin and an acetate ester.'}"
+O=C1CSC(=Nc2ccccc2F)N1c1ccccc1F,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazoles that is 1,3-thiazolidine which is substituted at positions 2 and 4 by a pyridin-4-yl and a fluoro group, respectively. A fungicide, it is used for the control of rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of thiazolidines, a member of pyridines, a tertiary amino compound and an organofluorine compound.'}"
+CCOc1cc2c(cc1C(C)c1ccc(OC)cc1)OCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a propan-2-yl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of benzodioxoles. It derives from a hydride of a 1-benzofuran.'}"
+Fc1ccccc1C=NC12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a azaspiro compound that is 1-azaspiro[4.5]decane substituted by a cyclohexyl group at position 9. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a member of pyrrolidines and an olefinic compound.'}"
+C=C1C(=O)OC2C=CCCCC12,CI,0,{'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.'}
+CC1=[N+]2[N-]C(N3CCCCCC3)=[S+][Cu-3]2(Cl)[n+]2ccccc21,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.'}"
+NC(CNC(=O)CBr)C(=O)O,CI,0,{'generated_text': 'The molecule is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.'}
+CCOC(=O)c1cc2sc(NC(=O)c3ccco3)nc2o1,CM,1,"{'generated_text': 'The molecule is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by an ethoxy group at position 4, a hydroxy group at position 7 and a methyl group at position 3. It has a role as a metabolite. It is a furanocoumarin, a lactam and an ethyl ester.'}"
+O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,3-dihydro-1,3-oxazolidine which is substituted by a [(3,5-dichlorobenzoyl)oxy]methyl group at position 2 and by a trichloromethyl group at position 5. It is a metabolite of the herbicide trichloromethyl. It has a role as a marine xenobiotic metabolite. It is a member of oxazolidines, a member of phenols, an organochlorine compound and a benzyl ether.'}"
+O=C(O)CC(=O)Nc1ccccc1S,CI,0,"{'generated_text': 'The molecule is a pyridine alkaloid that is pyridine substituted by a hydroxy group at position 2. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of pyridines, a pyridine alkaloid, a secondary alcohol and a monothioacetal. It derives from a hydride of a pyridine.'}"
+Nc1ccc(C(=O)Nc2ccccc2N)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4-dihydropyrazin-2(1H)-one substituted by an amino group at position 6 and a methyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazine and a primary amino compound.'}"
+COC(=O)C=Cc1c(=O)c(C(=O)OC)cn2cnc3[nH]cnc3c12,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of o-orsellinic acid with methanol. It is a methyl ester and an organic heterotricyclic compound. It derives from an o-orsellinic acid.'}
+CCSC(SC)=C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phospho(triphenyl)methyl ester that is the ethyl ester of tetraphenylphosphonium. It is a phospho(triphenyl)methyl ester and an organic thiophosphate.'}
+COC(=O)c1cc(=O)n(Cc2ccco2)c(=Nc2ccccc2)s1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-methoxy-3-oxo-1,2-dihydropyrimidin-2-yl]carbonylamino)ethyl]carbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrimidines, a carbamate ester, an aromatic ether, a pyrimidone, a member of benzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+CC(C)=CC[PH](CCCCCC[PH](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a terpene that is an isomer of tetratriacontaphene substituted by methyl groups at positions 1, 1, 4 and 8 respectively (the 1R,4R,4aS-diastereomer). It has a role as a plant metabolite. It is a terpene and a polyene.'}"
+COc1ccc2c(c1)C(O)NC(=O)O2,CI,0,"{'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.'}"
+CC(CO)C1OC(=O)C=C2C3(C)CC4OC4C4(C)C(=O)OC(C34)C3OC213,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 3H,7H-pyrano[2,3-a]xanthene-7,11-dione substituted by a hydroxy group at position 6, a 3-hydroxypropyl group at position 11, a methyl group at position 7 and a prenyloxy group at position 3. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an organic heterotetracyclic compound, an ether, a cyclic ketone, a cyclic ether and a primary alcohol.'}"
+O=c1c2ccccc2oc2cc3c(c(O)c12)CCCC3,CI,0,"{'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.'}"
+CC1=NC(C)=NP(O)(Oc2ccccc2)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 3, a hydroxy group at position 4 and a phosphono group at position 5. It has a role as a metabolite. It is a member of pyrazoles and a member of phosphonic acids. It derives from a hydride of a 1H-pyrazole.'}"
+O=C1NN=C(c2ccccc2)SC1c1ccccc1,CI,0,"{'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 phenyl, 1H-pyrazol-4-yl and methyl groups, respectively. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a member of pyrazoles, a thioester and a phenylsulfide.'}"
+CC(C)OC1NC(=O)Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by an isopropoxy group at position 2 and by a methyl group at position 5. It is a member of oxazolidines and an aromatic ether.'}"
+CCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,CI,0,{'generated_text': 'The molecule is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones.'}
+CCOC(=O)c1ccc(N2N=C3C(=CC(=O)c4ccccc43)SCC2=O)cc1,CI,0,"{'generated_text': 'The molecule is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organosulfur pesticide and an ethyl ester. It derives from a benazolin.'}"
+Cn1c2c(c3nc(N)nc(N)c3c1=O)CCc1ccccc1-2,CI,0,"{'generated_text': 'The molecule is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-methylpiperidin-4-yl and cyclohexyl substituents at positions 5, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a member of cyclohexanols.'}"
+COC(=O)C1(C)CCCC2(C)C3=CC(=O)C4(C(C)C)OC4C3(O)CCC12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3-hydroxy-3-methyl-1-oxo-1,2-dihydrochromene-5-carboxylic acid with methanol. Isolated from Ophioglossum petiolatum, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of chromones, a methyl ester, a member of phenols and a tertiary alpha-hydroxy ketone.'}"
+CC(=O)O.Nc1nc(N)c(CCc2ccccc2)c(N)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that consists of guanidine carrying a carboxy substituent at position 1, a methyl substituent at position 2 and a 4-acetamidophenyl substituent at position 3. It is a member of guanidines, a monocarboxylic acid and a member of acetamides. It derives from a guanidine.'}"
+O=[N+]([O-])c1ccc(-[n+]2ccc3ccccc3c2)c([N+](=O)[O-])c1,CI,0,{'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.'}
+Cc1ncc(N)c(C(=O)O)n1,CI,0,{'generated_text': 'The molecule is an alpha-amino acid that is alanine bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a methyl group. It is a conjugate base of a 2-ammonio-Delta(2)-thiazoline-4-carboxylic acid and a 2-ammonio-Delta(2)-thiazoline-4-carboxylic acid zwitterion.'}
+O=c1oc2c(-c3c(O)c(=O)oc4ccccc34)cc(O)cc2s1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a hydroxy group at position 10, a methyl group at position 2, a propan-2-ylidene group at position 11 and a sulfanyl group at position 12 (the 10S stereoisomer). It is isolated from the barks of Trichilia connaroides and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ketone, a bridged compound and a cyclic ether.'}"
+NC(=S)NN=Cc1cc(=O)c2cc(Cl)ccc2o1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,2,4-benzothiadiazine-5-carboxylic acid with the hydrazino group of 4'-hydroxy-1,3-dihydro-2H-1,4-benzothiadiazine-5-carboxylic acid. It has a role as an EC hydrazone dehydrogenase inhibitor, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.5.2.6 (beta-lactamase) inhibitor and an anti-cancer drug. It is a hydrazone, a benzothiadiazine, a hydroxamic acid and a thiadiazine.""}"
+NC(=S)NN=Cc1c(O)nc2ccc(Cl)cc2c1O,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,2,4-benzothiadiazine-5-carboxylic acid with the hydrazino group of 4'-hydroxy-1,3-dihydro-2H-1,4-benzothiadiazine-5-carboxylic acid. It has a role as a chelator. It is a benzothiadiazine, a thiadiazine, a N-sulfonylurea, a member of monochlorobenzenes and a hydrazone.""}"
+Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-chloro-4-(methylamino)phenyl 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 monochlorobenzenes, a tertiary amino compound and a member of phenylureas.'}"
+CCCc1cc2c(O)c(C(=O)OC)cnc2cc1N(CC)CC,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a butyl group at position 2 and a methyl group at position 4. It is a member of oxolanes and an olefinic compound.'}
+COc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by ethyl, cyano, 3,5-bis(2-methoxyethyl)phenyl, and 2-[(2-aminoethyl)(cyano)methyl]phenyl groups, respectively. It is a quinolone, a nitrile, a member of benzamides, a tertiary amino compound, a secondary amino compound and an ether.'}"
+OCCN1C(c2ccccc2)=CN2C=CSC21,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a pyrrolidin-1-yl group at position 5. It is a member of imidazoles and an organic sulfide.'}
+CC1(C)CC[PH](CC[PH]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21,CI,0,{'generated_text': 'The molecule is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.'}
+Cc1cc(C)c(C#N)c(SSC(Cl)(Cl)Cl)n1,CI,0,"{'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.'}"
+CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2,CI,0,{'generated_text': 'The molecule is a butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.'}
+O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCOCCO)ccc(NCCOCCO)c21,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is the tetraethanolol ester of tetrahydrofuran. Isolated from the fermentation broth of Chrysosporium merdarium, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an alpha-amino acid ester, a tetrahydrofuran, a tertiary amino compound, a secondary amino compound and a primary alcohol. It derives from a tetrahydrofuran.'}"
+C=CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,CI,0,{'generated_text': 'The molecule is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.'}
+CCCCN1CC(=O)N2CCCC(c3ccccc3)N2C(=O)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-diphenylpyrrolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a pyrrolidinecarboxamide and a member of acetamides.'}"
+CCN(CC)CCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCN(CC)CC)C(=O)C2C31.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of LY-310762 and hydrogen chloride. 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 contains a LY-310762(1+).'}
+CNCCSS(=O)(=O)CCNC,CM,1,"{'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-(methylamino)ethyl group. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a metam(1-).'}"
+O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dihydro-2H-pyrrolo[2,3-b]indole which is substituted at positions 2, 3, and 5 by oxo, cyclohexyl, and bromine, 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 pyrroloindoles, a cyclic ketone, an organobromine compound and an oxo monocarboxylic acid amide.'}"
+COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N4CCOCC4)C3=O)N1CC1NC12,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 1,4-dihydro-7H-[1,2,4]triazino[6,5,4-ij]quinoline substituted by methyl groups at positions 2 and 6, a 3-(morpholin-4-yl)propoxy group at position 7, an oxo group at position 11 and a methoxy group at position 3. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is an oxoaporphine alkaloid, a member of morpholines, a tertiary amino compound, a monocarboxylic acid amide and an aromatic ether.'}"
+O=C1c2ccccc2C(=O)N1N1CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an ethyl group at position 3 and a cyclohexyl nitrogen at position 4. It has a role as a metabolite. It is a pyrrolopyrazine and a cycloalkene.'}"
+N#CC1=CNc2ccccc2NC1=N,CI,0,"{'generated_text': 'The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound.'}"
+CCOC(=O)C1=CNc2ccccc2NC1=N,CI,0,"{'generated_text': 'The molecule is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.'}"
+C=CCNc1ncnc2sc(SC)nc12,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an allyl group at position 2 and a methyl group at position 5 respectively. It is an enamine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+COc1cc2c(cc1OC)C1C(=O)c3cc4c(cc3C1N(C)C2=O)OCO4,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-methoxy-4-oxocyclohexyl and methyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of cyclohexanones.'}"
+CC(C)=CCCC1(C)C=Cc2c(ccc3c(C)noc23)O1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methyl group at position 6 and by a 5-methylpent-3-en-1-yl group at position 11. It is a metabolite of the psychoactive indole alkaloid, whose clinical use as a NMDA receptor antagonist. It has a role as a NMDA receptor antagonist, a neurotoxin, a psychotropic drug, an antidepressant, an alpha-secretase activator, an apoptosis inducer, a neuroprotective agent and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a cyclic ether and a member of phenols.'}"
+Cc1nc2ccccc2c(N)c1-c1cc(C)c2c(C)nc3ccccc3c2n1,CI,0,{'generated_text': 'The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by amino groups. It is a member of phthalazines and a primary amino compound.'}
+CCOC(=O)CC1(C)SCCN1C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione substituted by an ethoxycarbonyl group at position 1 and by a 2-oxopropyl group at position 3. It has a role as a metabolite. It is a carbamate ester, a member of pyrrolidin-2-ones and an ethyl ester.'}"
+COC(=O)N1C2CCCCC2=NN(c2ccccc2)N1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [1-(1H-tetrazol-5-yl)biphenyl]-3-carboxylic acid. 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 member of tetrazoles, a methyl ester and a member of pyridines.'}"
+COC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of naphthalene-1-carboxylic acid with methanol. It has a role as a proherbicide, an agrochemical and a plant growth retardant. It is a member of naphthalenes, a methyl ester and a naphthalenecarboxylate ester. It derives from a naphthalene-1-carboxylic acid.'}"
+COc1ccc(C=NNC(=O)c2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1,CI,0,"{'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 a 2-methoxy-4-(morpholin-4-yl)phenyl, cyclohexylamino, and methyl groups, respectively. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of morpholines, a tertiary amino compound and an aromatic ether.'}"
+CCS1=C(C(C)=O)C(=O)OC(C)C1,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CN1C2C=CC(=O)C1(Cl)C1C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 6-chloro-1H-pyrazolo[3,4-b]quinoline-1,3-dione which is substituted at positions 1, 4, and 5 by methyl, oxo, and p-chlorophenyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria tritici, Puccinia tritici, and Rhynchospium secalis. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a pyrazoloquinoline, a N-acylpiperidine, a quinolone antibiotic, a member of monochlorobenzenes, a tertiary amino compound and an organochlorine compound.'}"
+CC1(C)CC(Br)(C(Br)c2ccccc2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of indanones that is 1H-indane substituted by a bromo group at position 4, a methyl group at position 2 and a 4-methylpent-3-en-1-yl group at position 2. It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a member of indanones and an organobromine compound.'}"
+Clc1ccc2c(NCCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1,CI,0,"{'generated_text': ""The molecule is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II).""}"
+O=C1NC2C(O)C(O)C(O)C(O)C2c2cc3c(c(O)c21)OCO3,CI,0,{'generated_text': 'The molecule is a pyrroloquinoline having oxo groups at the 4- and 5-positions and a carboxy group at the 2-position. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).'}
+O=c1oc(NCCCl)nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a chlorine at position 5. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-oxazoles, an organochlorine compound and a primary amino compound.'}"
+O=C(c1ccccc1)C1C(c2ccccc2)S(=O)C(c2ccccc2)CC1(O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccc1)CN2,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 2,4-dioxodihydropyrimidin-1-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA3 (Kd = 89 nM) bromodomains. It is a member of pyrimidines, an azabicycloalkane, a member of cyclopropanes and an olefinic compound.'}"
+COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxy-4-methoxyphenyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and an aromatic ether. It derives from a hydride of a 1-benzofuran.'}"
+COc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an ethyl 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.'}"
+NCCC(N)CSP(=O)(O)O,CI,0,"{'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 acaricide and an agrochemical. It derives from a 2-(ethylamino)ethanethiol.'}"
+C=C(CN(C)C)C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is 3,4-dihydro-2H-pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, 2-oxopropan-2-yl, and 3,5-dioxo-2-furyl groups, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It is a member of pyrans, a member of furans, an enol ether and a tertiary amino compound.'}"
+CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of 4,6-dioxocyclohexyl-2-(methylcarbamoyl)pyrrolidin-1-yl]carbamic acid. It is a member of pyrrolidines, a carbamate ester and a tertiary carboxamide.'}"
+O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O,CI,0,{'generated_text': 'The molecule is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterotricyclic compound and a berberine alkaloid.'}
+CN1CCc2sccc2C(c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+CCOC(=O)c1ccc2c(O)nnc(CO)c2c1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-hydroxy-4-(hydroxymethyl)naphthalene-1,4-dione with ethanol. It has a role as a proherbicide.'}"
+C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole 1,1-dioxide substituted at positions 2 and 4 by allyl and sulfo groups respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of 1,3-thiazoles, an organic sulfide, a sulfone and a sulfone.'}"
+CC(NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group at position 2. It is a member of pyrrolidines, a thiadiazole and an organic cation.'}"
+COc1cc(C(C)c2cc3c(cc2OCCO)OCO3)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by a 2-(2-hydroxyethoxy)ethyl group at position 5. It is a member of benzodioxoles, an aromatic ether and a primary alcohol.'}"
+OCc1ccc2ccc3ccc(CO)nc3c2n1,CI,0,"{'generated_text': 'The molecule is a pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively. It is a benzo[a]pyridoquinoline, a tertiary amino compound, an aromatic ether and a diol.'}"
+c1ccc(C2=NOCCCOc3ccccc32)cc1,CI,0,{'generated_text': 'The molecule is a isoxazole compound having a metyl substituent at the 3-position and a 5-norbornen-5-yl group at the 5-position. It has a role as an antidepressant.'}
+COc1cc2c(cc1OC)NCC1COc3c(ccc(OC)c3OC)C1=N2,CI,0,"{'generated_text': 'The molecule is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic heterotricyclic compound. It derives from a reticuline.'}"
+COC(=O)C1=C(C(=O)OC)N2c3ccccc3-n3c(-c4ccccc4)cc(OC)c3C2(C)C(C(=O)OC)=C1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxylic acid substituted by an ethyl group at position 5, a methoxycarbonyl group at position 6, a methyl group at position 3 and a 3-(methoxycarbonyl)propanoyl group at position 3. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a member of pyrazines, a dicarboxylic acid monoester, an enoate ester, a methyl ester and a member of phenols.'}"
+CCOC(=O)Nc1nc2c(s1)c([N+](=O)[O-])cn2C,CI,0,"{'generated_text': 'The molecule is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.'}"
+CCOC(=O)Nc1nc2cc(C(=O)OCC)n(C)c2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (ethoxycarbonyl)amino group and at position 5 by a 2-acetamidoethoxy group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of benzimidazoles, a carbamate ester and an ethyl ester.'}"
+CCOC(=O)Nc1nc2ccn(C)c2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is the ethyl ester of benthiavalicarb. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzimidazoles, an ethyl ester and a member of benzimidazoles. It derives from a benthiavalicarb.'}"
+O=C(Nc1nc2ccsc2s1)c1ccccc1,CM,1,{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-thiomethyl derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.'}
+Cc1ccc(C23c4ccccc4CCN2C(=O)C3N)cc1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and amino groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a second generation antipsychotic. It is an azaspiro compound, a member of pyrroles, a member of piperidines, a tertiary amino compound and an organic heterotetracyclic compound.'}"
+O=C1NC(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzoyloxy)phenyl, and 5-chloro-2-oxoethyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of monochlorobenzenes, a member of pyridines, a benzenecarboxamide and a secondary carboxamide.'}"
+c1ccc(-c2nnc3nn4c(-c5ccccc5)cnnc4c3c2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-methylpiperazin-1-yl, and cyclopropyl groups, respectively. It derives from an alloxanthine.'}"
+CN1CCN(C(=O)N=NC(=O)N2CCN(C)CC2)CC1,CI,0,"{'generated_text': 'The molecule is a triazine that is 1,3,5-triazin-2-ol substituted by a piperidin-1-yl group at position 4 and a methyl group at position 6. It is a triazine, a N-alkylpiperazine, a N-arylpiperazine and a member of piperidines.'}"
+CN(C)c1cc[n+](C2C(=O)c3ccccc3N(c3ccccc3)C2=O)cc1,CI,0,"{'generated_text': ""The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.""}"
+O=C(CC1C=CCS1(=O)=O)NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfoxide resulting from the formal oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a sulfoxide and a member of benzenes. It derives from a diafenthiuron.'}"
+CC[Sn]1(CC)OC(=O)O[Sn](CC)(CC)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides obtained by formal condensation of the carboxy group of ethyl(hydroxy)phosphoric acid with the amino group of ethylamine. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an apoptosis inducer, an allergen, a hepatotoxic agent and an antifungal agrochemical. It is an acetate ester, a quaternary ammonium ion, a member of acetamides and a quaternary ammonium ion.'}"
+CNC(=O)OCn1cnc(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of N-(2,4-dichlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, a dichlorobenzene and a methyl ester.'}"
+CS(=O)CC(=O)c1ccccn1,CI,0,{'generated_text': 'The molecule is a beta-diketone that is acetylacetone in which one of the methyl hydrogens is replaced by a methylsulfinyl group. It is a sulfoxide and a beta-diketone. It derives from an acetylacetone.'}
+O=C(c1ccccc1)C12COc3ccccc3C1ON=C2c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles carrying a [(biphenyl]-4-yloxy]methyl group at position 2. It is a member of 1,3-benzoxazoles, a spiro compound and an olefinic compound.'}"
+COc1ccccc1C=CC(=O)c1ccccc(=O)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by hydroxy groups and at position 5 by a methoxy group. It has a role as a cofactor.'}"
+Cn1c2ccccc2c2[nH]c3ccccc3c(=O)c21,CI,0,{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methyl group at position 3. It has a role as a plant metabolite. It is an indole alkaloid and an organic heterotricyclic compound. It derives from a canthin-6-one.'}
+NC(=O)C1=CC2C3C=CC2(O)C(=O)OC3O1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. 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 organic heterotricyclic compound.'}"
+O=C(Nc1cccc(NC(=O)c2nnn[nH]2)n1)c1nnn[nH]1,CI,0,"{'generated_text': 'The molecule is a cyclic peptide whose structure comprises a linear sequence of two peptide residues, linked by peptide bonds, where the two residues are linked by amide bonds. It has a role as a metabolite.'}"
+CNc1nc2c(C)ccc3[nH]c(N(C)C)nc3c-2n1,CI,0,"{'generated_text': 'The molecule is a trimethylacridine that is 1,2,3,4-tetrahydroacridine substituted by methyl groups at positions 1, 8 and 9 and a methyl group at position 2. It is a trimethylacridine and a tertiary amino compound.'}"
+COC(=O)C1=C(N)SSC1=C[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide.'}"
+CSC1=Nc2sc3c(c2CN1)CCCC3,CI,0,"{'generated_text': 'The molecule is a thioazepine that is 5H-[1,2,4]triazolo[5,1-a][1,3,4]thiadiazole substituted by a methylsulfanyl group at position 3. It is a metabolite of the drug methylsulfanyl. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a thioazepine, a member of methylsulfides and an organic sulfide.'}"
+O=[N+]([O-])c1ccc(NN=C2CCCCC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS(=O)(=O)C2)c([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is an organic cation that is adenosine alkylated at the N(6)-position by a diazo group. It has a role as a bacterial metabolite. It derives from an adenosine and an azobenzene.'}
+CC(=O)OCC(OC(C)=O)C(Cl)CCl,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of dimethyl acetate with the carboxy groups of two molecules of propane-1,2-diol. An agrochemical used as a herbicide to control annual weeds and grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an acetate ester, an organochlorine compound, an ether and a methyl ester. It derives from a propane-1,2-diol.'}"
+CC(C)(C)N1COCOC2CCCC21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.'}
+CC(=O)OCC1OC(Nc2nncs2)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a 2-furoate ester that is the 1-acetoxyethyl ester of 2-(carbamoyloxy)-4-hydroxy-3-(acetoxymethyl)pyridazin-5-one. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of acetamides, a 2-furoate ester, an oxime O-ether, an acetylcarboxylate ester and a pyridazinone.'}"
+CCN(CC)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of lysergamine. It is a metabolite of lysergamine. It has a role as a xenobiotic metabolite. It is an organic heterotricyclic compound, a tertiary amine oxide and a C-nitro compound. It derives from a lysergamine.'}"
+CCN(CC)CCN1C(=O)c2cccc3cc(OC)cc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a 2-(diethylamino)ethyl group at position 2. It has a role as a metabolite. It is a quinoline alkaloid, a tertiary amino compound, a polyether and a member of quinolines.'}"
+Cn1nnc2c(C(N)=O)ncn2c1=O,CI,0,"{'generated_text': 'The molecule is a triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has a role as an antimalarial and an EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It is a nucleobase analogue and a member of triazolopyrimidines.'}"
+CN1N=Nc2ccccc2C1(O)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted by a methyl group at position 3 and a trifluoromethyl group at position 4. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of benzotriazoles, a tertiary alcohol and a member of (trifluoromethyl)benzenes.'}"
+Cl[Pt-4]1(Cl)(Cl)(Cl)NC2CCCCC2N1,CI,0,{'generated_text': 'The molecule is a perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.'}
+CN1C2C=CC1c1c(C3=NC(C)(C)CO3)cccc12,CI,0,"{'generated_text': 'The molecule is a 1,3,5-triazine which is substituted by a methyl group at position 1 and by a hydroxy group at position 8. 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 1,3,5-triazine and a member of phenols. It is a conjugate base of a terbinafine(1+).'}"
+COc1ccc2c(c1)CCC1=C2CC(=O)N2CCCCN12,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,5,6,7-octahydro-4H-pyrrolo[3,2,1-ij]quinoline substituted by a methoxy group at position 4 and a methyl group at position 2. It is a metabolite of the agrochemical ethofumesate. It has a role as a marine xenobiotic metabolite. It is a pyrroloquinoline, an aromatic ether and a delta-lactam.'}"
+CC(=O)OCCN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-acetoxypropyl group at the nitrogen atom. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines, an organofluorine compound and a tertiary amino compound.'}"
+c1cc(-c2ncc3ccncc3n2)ccn1,CI,0,{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methyl group at position 1. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines and a semisynthetic derivative. It derives from a harmine.'}
+CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Pt-4]2(Cl)(Cl)(Cl)[n+]2ccccc21,CI,0,{'generated_text': 'The molecule is a tetrachlorometallate salt having tetramethylrhodamine(2+) as the counterion. It has a role as a Lewis acid and a reducing agent. It is a tetrachlorometallate salt and a pyridinium salt. It contains a tetramethylrhodamine(2+).'}
+C=CCC12CC(O)C(O)CC1(OC)OC(c1cc(OC)c(OC)c(OC)c1)C2C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-diol substituted by a 2-(4-methoxyphenyl)ethyl group at position 1 and a prop-2-en-1-yl group at position 4 respectively. It is an ether, a member of cyclopropanes and a monomethoxybenzene.'}"
+C=CCC1(C(C)C(O)c2cc(OC)c(OC)c(OC)c2)CC(O)C=CC12OCCO2,CI,0,"{'generated_text': 'The molecule is an oxolane that is tetrahydrofuran substituted by a 2,4-dihydroxy-3-methoxyphenyl group at position 2 and a 3-(hydroxymethyl)-4-methoxyphenyl group at position 5. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of oxolanes, a member of phenols, an aromatic ether and an oxolane.'}"
+c1ccc2c(c1)[nH]c1c2nc2sccn21,CI,0,"{'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.'}"
+CCN(CC)C(=Nc1ccc(Cl)c(Cl)c1)SC(NC=O)=C(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of N-alkylpiperazines that is N-(2,4-dichlorophenyl)piperazine in which the two amino hydrogens at positions 1 and 4 are replaced by a methyl and a 2-[(2,4-dichlorophenyl)sulfanyl]ethyl group respectively. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a N-alkylpiperazine, a dichlorobenzene, a member of ureas, a tertiary amino compound, a thiocarbonyl compound and an aryl sulfide.'}"
+CC(=O)O.Nc1nc(O)nc2nc3c(nc12)-c1cccc2cccc-3c12.O=S(=O)(O)O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the tosylate salt of esomeprazole. It has a role as an anticonvulsant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antimanic drug and a non-steroidal anti-inflammatory drug. It contains an esomeprazole.'}"
+Cc1c(O)c2ccccc2c2c1sc(NCCO)[n+]2C,CI,0,"{'generated_text': 'The molecule is an organic cation that is GS-441524 in which the dicyclic tertiary amino group has been converted into the corresponding epoxide. It is an organic cation, a sulfide and a pyrrolidinone. It derives from a GS-441524.'}"
+COc1ccc(Nc2nc3c(s2)c(C)c(O)c2ccccc23)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-methoxy-2-methylphenyl and trimethylsulfanyl groups, respectively. It is an ether, a member of benzimidazoles, a member of phenols, a tertiary amino compound and a member of benzimidazoles.'}"
+O=C1CSC(c2ccc(Cl)cc2)N1N1C(=O)CSC1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 1,3-thiazole substituted at positions 2 and 4 by 2,4-dichlorophenyl and (1,3-thiazol-2-yl)methyl groups respectively. It is a member of 1,3-thiazoles, a dichlorobenzene and a member of thiazoles.'}"
+Cc1ccc(C=C2NC(=[Se])N(C)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a methyl group. A fungicide used to control 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 pyrimidones, an organoselenium compound and an olefinic compound.'}"
+ClCc1ccccc1NC1=Nc2ccccc2CO1.O=C(Nc1ccccc1CCl)Nc1ccccc1CCl,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.'}
+CCOC(=O)c1cnc2c3c(noc13)CCC2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-(1H-indol-3-yl)-1H-pyrrole-3-carboxylic acid with ethanol. It is an ethyl ester, a member of pyrroles and a tertiary amino compound.'}"
+COc1nc(N2CCNCC2)nc2c1CCCC2.O=C(O)C=CC(=O)O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.'}
+CC(C)Oc1nc(N2CCNCC2)nc2c1CCC2.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the hydrochloride salt of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a prodrug. It contains a cilazapril.'}"
+CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)ccc3nc2-1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline which is substituted at positions 2, 3, and 8 by ethyl, cyclopropyl, and amino groups, respectively. A fungicide used for the control of rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline, a member of cyclopropanes, a tertiary amino compound, an epoxide and an aromatic ketone.'}"
+CC(=O)C(C(=O)CCSCCO)C(SCCO)c1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is acetylacetone in which all three methyl hydrogens are replaced by 4-(2,4-dichlorophenyl)-2-hydroxypropyl groups. It is a beta-diketone, a dichlorobenzene, a primary alcohol and a secondary alcohol.'}"
+COc1cc(C(c2cc3c(cc2O)OCO3)N2CCCC2)cc(OC)c1OC,CI,0,"{'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.'}"
+Cn1c2ccccc2c2nnc(NN=Cc3ccc([N+](=O)[O-])o3)nc21,CI,0,"{'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 cyclohexyl, p-nitrophenyl and methyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an antipsychotic agent, an alpha-secretase activator and a GABA agent. It is a member of pyrazoles, a C-nitro compound and a member of phenols.'}"
+CC(C)N1C(=O)NC2C1NC(=O)N2C(C)C.CC(C)N1C(=O)NC2NC(=O)N(C(C)C)C21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(3H)-trione substituted by isopropyl, methyl and oxo groups at positions 1, 3 and 7, respectively. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite. It is a member of oxopurines and a member of ureas.'}"
+CCCCOc1cccc(C=NNC(=N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine which is substituted by a [(4-sulfamoylphenyl)amino]methyl group at position 1, a hydroxy group at position 2 and a methyl group at position 6. It is a metabolite of the herbicide guanidine. It has a role as a marine xenobiotic metabolite. It is a member of guanidines, a sulfonamide and an aromatic ether.'}"
+Cc1ccc(N=NC2=C3Sc4ccccc4N=C2N(c2ccc(Br)cc2)C(=S)N3c2ccc(Cl)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.'}"
+S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3)C(=Nc3ccccc3S2)N1c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1H-benzothiazole in which the hydrogens at positions 1 and 3 have been replaced by p-chlorophenyl groups. It is a member of benzothiazoles, a member of monochlorobenzenes and a conazole antifungal drug.'}"
+S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of 1,3-thiazoles, a member of monochlorobenzenes, a member of piperidines and a tertiary amino compound.'}"
+S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole substituted at positions 2 and 4 by 2,4-dichlorophenyl and (1,2,4-triazol-1-yl)methyl groups respectively. It has a role as a fungicide. It is a member of 1,3-thiazoles, a dichlorobenzene, a member of triazoles and a tertiary amino compound.'}"
+COc1ccccc1N=NC1=C2NCCN=C1N(c1ccccn1)C(=S)N2c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dichlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a member of thiadiazoles, a dichlorobenzene and a member of benzenes.'}"
+c1ccc2c(c1)CCc1c(-c3noc4c3CCc3ccccc3-4)noc1-2,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a methyl substituent at position 1, an oxo substituent at position 3, a propyl substituent at position 4 and two methyl substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of cyclopropanes and a tertiary amino compound. It is a conjugate base of a N-methyl-6-(1-oxopropyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+Brc1ccc2c(ccc3nc4nnnn4nc32)c1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two bromo substituents at positions 5 and 11. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It is an organic heterotetracyclic compound, a member of pyridines and a bridged compound.'}"
+Cc1cc2n(n1)C(C)(C)C(=O)Nc1ccc(Cl)cc1-2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-aminooxazolidine which is substituted by a [(2,4-dichlorophenyl)sulfanyl]methyl group at position 2. It is a member of oxazolidines, a dichlorobenzene, a hydrazone and a sulfonamide.'}"
+O=[N+]([O-])c1ccc(C=CC=CC=CC=Cc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1,CI,0,{'generated_text': 'The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of haloxyfop-P and nitric acid. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide and an agrochemical. It contains a haloxyfop-P(1-) and a haloxyfop-P(1-).'}
+CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1Cl,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion that is (S)-N-methylcanadine in which a hydrogen at position 14 of the phenyl ring is substituted by a chloro group. It has a role as a human metabolite. It is a quaternary ammonium ion, an organochlorine compound and a tertiary alcohol. It derives from a (S)-N-methylcanadine.'}"
+CN1C(=O)C(=C2SC(=O)N(CN3CCOCC3)C2=O)c2cc(Br)ccc21,CI,0,"{'generated_text': 'The molecule is a pyrazolo[4,3-d]pyrimidin-7-one having a 3-bromo-4-methoxyanilino group at the 2-position, a methyl group at the 3-position and a 4-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl group at the 5-position. It has a role as a serotonergic antagonist, an antiemetic and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is an organobromine compound, a member of pyrazoles and a pyrazolo[4,3-d]pyrimidin-7-one.'}"
+COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methyl groups at positions 2 and 7 and a 3-(formyloxy)-4-methoxyphenyl group at position 1. It has been isolated from the fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of thianthrenes, an aromatic ether, a member of formamides and a benzanilide fungicide.'}"
+CN1c2c(C(=O)NCCCN3CCOCC3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidin-2-one substituted at positions 3, 4 and 5 by (1-methoxy-2-oxoethyl)amino, 2,4-difluorophenyl and 3-(morpholin-4-yl)propyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of morpholines, a member of oxazolidinones, a member of morpholines, a tertiary amino compound, a secondary amino compound and an oxazolidinone.'}"
+CN1c2ccccc2C2=C(C(=O)CCS2)S1(=O)=O,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is 1H-2,1,3-benzothiazine-4,7-dione which is substituted at position 2 by a methyl group and at position 3 by a 4,5-dihydro-1-benzothiazol-2-yl group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a tertiary amino compound.'}"
+CCN1C2=NCCN2S(=O)(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by ethyl, sulfo and 1-naphthyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an enamine and a sulfonamide.'}"
+Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc3N2C)n1,CI,0,"{'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.'}"
+CC1=NN(C2=NS(=O)(=O)c3ccccc3N2C)C(=O)C1,CI,0,"{'generated_text': 'The molecule is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position and a 2-oxo-2-phenylethyl group at the 5-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative.'}"
+CN1c2ccccc2S(=O)(=O)n2c(COc3ccccc3)nnc21,CI,0,"{'generated_text': 'The molecule is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines and a member of indazoles.'}"
+CN1c2ccccc2S(=O)(=O)n2c(COc3ccc(Cl)cc3)nnc21,CI,0,"{'generated_text': 'The molecule is a sulfonamide formed by condensation of the sulfo group of 5-ethyl-7-methyl-2,3-dioxo-1,2,3,4-tetrahydroisoquinoline-5-sulfonic acid and the secondary amino group of 1-methylpiperazine. It has a role as an antiinfective agent, an antibacterial drug and a metabolite. It is a member of piperazines, a sulfonamide, a member of imidazoles and a N-sulfonylpiperazine.'}"
+COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)cc1,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)c(OC)c1,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)c(OC)c1,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+O=C(CSc1nnc(-c2ccc(Cl)cc2)s1)Nc1nccs1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.'}"
+CSc1nc(C)c(C(=O)CCN2CCOCC2)s1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2,3-dihydro-1,4-benzothiazine substituted by an ethyl group at position 2 and a (2-methylpropyl)thio group at position 3. It has a role as a metabolite. It is an organosulfur heterocyclic compound, an olefinic compound and a tertiary amino compound.'}"
+O=NNc1ccc(S(=O)(=O)c2ccc(NN=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxyimino)phenyl, sulfooxy, and methyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a sulfonamide, a member of pyridazines and an organic sulfide.'}"
+CCCCCCCCCCCCCCOCCS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).'}
+C(=NNC1=NCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCN4)ccc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 2,4-diaminophenyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of triazoles, a tertiary amino compound, a conazole fungicide and a triazole fungicide.'}"
+C[n+]1c(COc2ccc(C=NNC(=O)CCC(=O)NN=Cc3ccc(OCc4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1,CM,1,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agmatine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of an agmatine.'}
+Cc1ccccc1N=C1SCC(=O)N1c1ccccc1C,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted at position 3 by a methyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.'}"
+CN(CCO)c1cnn(CCO)c(=O)c1Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining 2-(dimethylamino)ethanol with one equivalent of hydrochloric acid. It is a hydrochloride and an organoammonium salt. It contains a 2-(dimethylamino)ethanol.'}
+COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(OC(C)C)c(OC)c1)N(C)C2=O,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is anthranilic acid in which a hydrogen attached to the nitrogen is replaced by a 3,4-dimethoxyphenyl group. It is an oxo monocarboxylic acid, a dimethoxybenzene, a N-acyl-amino acid and a member of benzaldehydes. It derives from an anthranilic acid.'}"
+Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=CC1CC2C=CC1C2,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxy-3-methylbenzenesulfonamide in which one of the hydrogens attached to the nitrogen atom is replaced by a hydrazinyl group. It has a role as a herbicide, an agrochemical and an environmental contaminant. It is a hydroxamic acid and a hydrazone.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(2-oxoindol-3-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a rolapitant(1+).'}"
+O=C1c2cccc3cccc(c23)C(=O)N1CCCN(CCO)CCO,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2-hydroxyethyl)ethanamine substituted by a 1-hydroxyethyl group at position 1. It is a metabolite of the drug venlafaxine. 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 amide.'}"
+S=c1c2ccccc2c(=S)n(-c2ccccc2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a sulfone.'}"
+CN(C)CC(C)(C)C(=O)C=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound in which the substituents on nitrogen are methyl (three) and 2-methylpropanoyl. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a tertiary amino compound and an aromatic ketone.'}"
+CC1COS(=O)(=O)CS(=O)(=O)O1,CI,0,{'generated_text': 'The molecule is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a methyl group. It is a metabolite of the herbicide methanesulfonic acid. It has a role as a marine xenobiotic metabolite.'}
+CCC1COS(=O)(=O)CS(=O)(=O)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the thiol hydrogens has been replaced by a 2-ethyl-6-oxo-1,2-dihydropyran-3-yl group. It has a role as a metabolite. It is a member of sulfamic acids, a sulfamic acid and an olefinic compound.'}"
+ClP1Nc2cncnc2N1,CI,0,"{'generated_text': 'The molecule is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride.'}"
+CC1(Cn2ccc(=O)[nH]c2=O)CC(C2(C)OCCO2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a butan-4-olide having a [1-(4-hydroxy-3,5-dimethyloxo-2,5-dihydrofuran-3-yl)propyl]amino group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a monocarboxylic acid.'}"
+O=c1ssc2ncccc12,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-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-benzothiazole-2-thiol.'}"
+Cc1ncc(CO)c(CO)c1OCC(O)CN1CCN(c2ccc(F)cc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(hydroxymethyl)-4-methoxyphenyl group at the nitrogen atom. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of morpholines, a monomethoxybenzene, a secondary alcohol and a primary alcohol.'}"
+C[n+]1c(-c2ccc(C=NNc3ccnc(NN=Cc4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21.Cc1ccc(S(=O)(=O)O)cc1,CM,1,{'generated_text': 'The molecule is a cyanine dye and an organic cation. It has a role as a fluorochrome. It derives from a hydride of a cyanine.'}
+CCOC(=O)CN1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by an ethoxycarbonyl group and the hydrogens at position 5 are substituted by methyl and ethoxycarbonyl groups. It is an oxazolidinone, a carbamate ester, an ethyl ester and a tertiary carboxamide.'}"
+CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is 1H,7H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline which is substituted at position 3 by a 1-methylpiperidin-4-ylidene group. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzothiazine, a member of piperidines and a tertiary amino compound.'}"
+CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32,CI,0,"{'generated_text': 'The molecule is an azaphilone that is 6H-2-benzopyran substituted by a 2-methylbut-3-en-2-yl group at position 6 and a methyl group at position 7, an oxo group at position 6 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of phenols, a beta-diketone and an enone.'}"
+CC(=O)SSC12CC3CC(CC(C3)C1)C2,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 4-cyclohexyl-2-(methylsulfanyl)butan-2-one. It is an organic disulfide and a member of cyclohexanones.'}
+COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1CC1NC12,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 1,4-dihydro-7H-[1,2,4]triazino[6,5,4-ij]quinoline substituted by methyl groups at positions 2 and 6, a methoxy group at position 13, a oxo group at position 7 and a piperazin-1-yl group at position 1. It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent antifungal and cytotoxic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of piperazines, an oxoaporphine alkaloid, a member of phenols, a biaryl, an aromatic ether, a cyclic ketone, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an oxoaporphine alkaloid.'}"
+COc1cc2c(cc1-c1coc3cc(OCC=C(C)C)ccc3c1=O)OCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotricyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.'}"
+CN1C(=O)CC2(C)C1=CCc1scnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is 4,5,6,7-tetrahydro-1H-cyclopropa[e]azulene carrying an additional methyl substituent at position 2. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a cyclopropanes and a tertiary amino compound.'}"
+CCC1(O)C(=O)Nc2ccc(OC)cc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(4-methoxyphenyl)propyl substituent at the 4-position. It has a role as a human urinary metabolite. It is a member of pyrrolidin-2-ones, a monomethoxybenzene and a member of benzenes.'}"
+Nc1nc(Cl)c(Cl)nc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3 and 4 by a carboxy, methyl and chloro groups, respectively. It has a role as a metabolite. It is a member of pyrazoles, a monocarboxylic acid and an organochlorine compound.'}"
+CC(=CC(=O)c1ccc(Sc2ccccc2)cc1)c1ccc(Sc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 4-tert-butylcyclohexanone. It has a role as an antioxidant. It is an organic disulfide and a member of cyclohexanones.'}
+CCN1CCOC(c2ccccc2)C1c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a 3-(2-ethyl-6-methylphenyl)propyl 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 tertiary amino compound.'}
+COc1c2occc2c(S(=O)(=O)O)c2ccc(=O)oc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzoxathioles that is 1,2-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by methyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a sulfone and a member of 1,2-benzoxazoles.'}"
+COc1c2c(c(Cl)c3ccc(=O)oc13)CCO2,CI,0,{'generated_text': 'The molecule is a member of the class of psoralens that is xanthotoxin substituted by a chloro group at position 5. It is a member of psoralens and an organochlorine compound. It derives from a methoxsalen. It is a conjugate acid of a 5-chloroxanthotoxin(1-).'}
+COc1c2c(cc3ccc(=O)oc13)CCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotricyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.'}"
+COc1c2c(c(N)c3ccc(=O)oc13)CCO2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is isolated from Streptomyces sp. A54238. It exhibits anti-fungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is an organic heterotricyclic compound, a member of phenols, an aromatic ether, a gamma-lactone and a primary amino compound.'}"
+O=C(O)C1CC(O)CN1S(=O)(=O)Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfonamide consisting of pyrrolidine which is substituted by a [(methanesulfonyl)methanesulfonyl]methyl group at position 2. It is a sulfonamide and a member of pyrrolidin-2-ones.'}
+CCCC(N)S(=O)(=O)O,CI,0,{'generated_text': 'The molecule is an amino sulfonic acid that is propane-1-sulfonic acid substituted by an amino group at position 2. It has a role as a metabolite. It is a conjugate acid of a 2-aminopropane-1-sulfonate.'}
+Cc1cc(C)c(SSc2c(C)cc(C)cc2C)c(C)c1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methyl-5-(tetramethylsulfanyl)phenol. It is an organic disulfide and a member of sulfamic acids.'}
+CC(C)OC=C1CCc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.'}"
+O=C(O)CC(SSCc1ccccc1)C(=O)O,CI,0,"{'generated_text': ""The molecule is an organic disulfide obtained by oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid. It derives from a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate.""}"
+Cc1[se]c(=N)[nH]c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a methyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.'}"
+O=C1NC(=O)c2ncccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an oxo substituent at position 2. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.'}"
+OC1CC=C2CCN3Cc4cc5c(cc4C1C23)OCO5,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is pterocarpene in which the carbon atoms at positions 1, 3, 6 and 9 are replaced by nitrogen atoms. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organonitrogen heterocyclic compound. It derives from a hydride of a pterocarpan.'}"
+C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CC)C5)C3C2)C1O,CI,0,"{'generated_text': 'The molecule is a fatty amide obtained by formal condensation of the carboxy group of 1-hydroxycyclohexanecarboxylic acid with the amino group of 1-(diethylamino)indan-1-ol. It has a role as a serotonergic antagonist. It is a fatty amide, a member of cyclohexanols, a tertiary amino compound and a secondary amino compound.'}"
+O=C1OC(c2ccc3c(c2)OCO3)Sc2ccccc21,CI,0,"{'generated_text': 'The molecule is the simplest member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a methylsulfanyl group at position 3. It has a role as a metabolite. It is a member of dibenzofurans, an olefinic compound and a sulfone. It derives from a hydride of a dibenzofuran.'}"
+CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O,CM,1,{'generated_text': 'The molecule is a member of the class of benzoic acids that is benzoic acid substituted by a prenyl group at position 4. It has a role as a metabolite. It is a member of benzoic acids and an aromatic ketone.'}
+COc1cc(N(C)C)ccc1C=Cc1ccnc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a methoxy group at position 3, a methyl group at position 2 and a 3-(dimethylamino)propyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a member of pyrroles, a tertiary amino compound and an aromatic ether.'}"
+CCCCn1cnc2c(SSc3ncnc4c3ncn4CCCC)ncnc21,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a pentylsulfanyl group at position 6 and a propyl group at position 3. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig tracheal spirals in vitro. It has a role as a serotonergic antagonist and a serotonin uptake inhibitor. It is a member of triazolopyrimidines and a triazolothiadiazole.'}"
+O=C1NCC(c2ccccc2)(c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.'}"
+O=c1oc2ccccc2c(O)c1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a mononitronaphthalene substituted by a nitro group at position 1. It has a role as an environmental contaminant and a mouse metabolite.'}
+CCOC(=O)C(N)CSSCC(N)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.'}"
+OCCN1c2ccccc2Sc2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a methylsulfanyl group at position 2 and a propyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It is a member of morpholines and a sulfoxide.'}
+CCC(C)C1NC(=O)C(C(C)=O)=C1O,CI,0,"{'generated_text': 'The molecule is a pyranone that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 1-methyl-2-oxoethyl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a member of 4-pyranones, a ketone and a secondary alpha-hydroxy ketone.'}"
+C=C1C(=O)C23CC1CCC2C12COC(O)C1C(C)(C)C(O)CC2OC3=O,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a hydroxy group at position 4 and a 2-hydroxypropan-2-yl group at position 1 which in turn is substituted by a cyclopropyl, methyl, and methyl groups at positions 4, 7 and 8, respectively. It is an epoxide, a benzoate ester, an oxabicycloalkane, a cyclic ketone and a bridged compound.'}"
+COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methoxy group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone.'}"
+CC(C)C(O)(C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(O)(C(C)C)C(C)O)C(=O)C2C31)C(C)O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]carbazole-1,4-dione substituted by hydroxy groups at positions 6 and 9, a 2-hydroxypropan-2-yl group at position 11, a methyl group at position 3 and an isopropyl group at position 1. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an organic heterotricyclic compound, a delta-lactone, a cyclic ether, a cyclic ketone and a tertiary alcohol.'}"
+OCC(O)C(Cl)CCl,CI,0,{'generated_text': 'The molecule is an organochlorine compound that is 2-chloroacetaldehyde in which one of the methyl hydrogens is replaced by a chlorine. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde.'}
+CCn1c(=N)sc2nc3ccccc3n2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an ethyl group at position 4 and a methyl group at position 3. It has a role as a metabolite. It is a benzotriazine and a methyl ester.'}"
+CC(C)c1ccc2nc3ccc(C(=O)NCCN(C)C)cn3c(=O)c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dihydro-2H-pyrrolo[2,3-b]indole which is substituted by a 2-(dimethylamino)ethyl group at position 3. It is a member of pyrroloindoles, a tertiary amino compound, a tertiary amino compound and a monocarboxylic acid amide.'}"
+CC1C(C)N1CC(O)Cn1ccnc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of nitrotoluenes that is 1,3,5-trinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.'}"
+O=NNc1ccc(Sc2ccc3ccccc3c2)cn1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt having 3-[(diethylamino)methyl]-1-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzothiazol-2-ium as the counterion. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a clomipramine(1-).'}"
+CC(C)C1=CC2C3C(=O)NC(=O)C3C1C1C3C(=O)NC(=O)C3C21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dihydro-2H-pyrrolo[2,3-b]indol-2-one substituted by a hydroxy group at position 3, an isopropyl group at position 5 and a propan-2-yl group at position 2. It acts as a kinase inhibitor and is used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrroloindoles, a member of phenols and a tertiary alcohol.'}"
+CSCC(NP1(=O)SC(NN=C(C)C)=NC1(C)C)C(=O)O,CI,0,"{'generated_text': 'The molecule is a thiocarboxylic acid that is thiocarboxylic acid in which the hydrogen attached to the sulfur is replaced by a 1-(p-carboxyphenyl)ethyl group. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a thiocarboxylic acid, a phosphoric ester, a member of pyrazoles and a monocarboxylic acid. It derives from a thiocarboxylic acid.'}"
+CCN(CC)C(=O)c1cccc2c1OCO2,CI,0,"{'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.'}"
+O=c1ccc2cc3ccoc3c(OCCCCCCCCCCCCOc3c4occc4cc4ccc(=O)oc34)c2o1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterotetracyclic compound and a member of phenols.'}"
+COc1ccc2c(c1)C=CC1OC(C(C)=O)(C(C)=O)C(C=O)=CN21,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by methyl groups at positions 1 and 3, a methoxy group at position 2 and an oxo group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, an organic heterobicyclic compound, a cyclic ketone, a member of phenols, an oxacycle and an oxoaporphine alkaloid. It derives from an aporphine.'}"
+Nc1ccc(SSc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at positions 1, 3, and 5 have been replaced by oxo groups. It has a role as an antifungal agent, a metabolite and an antineoplastic agent. It is a member of thioxanthenes, a tertiary amino compound, a cyclic amine and an organic disulfide. It derives from a hydride of a thioxanthene.'}"
+O=Cc1c(-c2ccccc2)nc2sc(-c3ccc4c(c3)OCO4)nn12,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-(2,5-dimethyltetrahydrofuran-3-yl)buta-1,3-diene. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of benzodioxoles.'}"
+COc1ccc(Nc2ccnc(O)c2NC(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidine derivative having a methoxy substituent at the 2-position and a 3-(4-methoxyphenyl)propyl substituent at the 4-position. It is a member of pyrimidines, a monocarboxylic acid amide and an aromatic ether.'}"
+CC(C)C12OC1CC13OC1C(O)CCC32O,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional hydroxy substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an organic heterotricyclic compound and a cyclic ketone.'}"
+O=C1c2ccccc2-c2cc3ccccc3c(=O)n21,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 6,7-dihydro-1H-cyclopropa[e]azulene carrying an oxo substituent at position 3. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and a metabolite. It is a cyclic ketone, a lactam and an organic heterotricyclic compound.'}"
+C=C(CN(C)C)C(=O)c1ccc(OC)cc1.Cl,CI,0,"{'generated_text': ""The molecule is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+).""}"
+Cc1ccc(S(=O)(=O)NC(=O)NC2=NC(C)(C)N(c3ccc(Cl)c(Cl)c3)C(=N)N2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-(2-[4-(4-chlorobenzenesulfonamido)phenyl]amino-1,3,5-triazin-2-yl)-2-sulfonamides that is the amide obtained by formal condensation of the carboxy group of N-(2-hydroxycyclohexyl)-2-sulfamoylbenzamide with the amino group of 2-aminopyridine. Used (as its hydrochloride salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is a member of cyclohexanes, a N-acylurea, a member of monochlorobenzenes, a sulfonamide, a dichlorobenzene and a N-sulfonylcarboxamide.'}"
+Cc1cc2c(cc1C)NS(=O)(=O)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a sulfamoyl group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfamate oxoanion and a monocarboxylic acid amide.'}"
+CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a proline derivative that is 4-(1,3-thiazol-2-yl)-L-proline in which the amino hydrogen is replaced by a 3-(2-carboxypropan-2-yl)bicyclo[3.2.1]oct-1-yl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thiazolidinemonocarboxylic acid, a N-acylpyrrolidine, a member of ureas and a monocarboxylic acid. It is a conjugate acid of a zofenopril(1-).'}"
+CC(CS)C(=O)N1c2ccccc2CC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-carboxyethyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a monocarboxylic acid.'}"
+COC(=O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.'}
+O=C(c1ccccc1)N1OCCCc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-cyclopropyl-1,3-thiazol-2-yl)propyl group at the nitrogen atom. It is a member of morpholines and a member of benzenes. It derives from a morpholine.'}"
+Cl.c1cnc2c(c1)-n1cccc1C1(CCCCC1)NN2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and cyclopentadiene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.'}"
+N#Cc1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c2ncnc(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 1-(2-hydroxyethyl)-1,3-oxathiolan-5-yl group and at position 4 by a cyclohexyl group. It is an azabicycloalkane, a benzoxazine, an enone, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary alcohol.'}"
+O=NNc1nc(-c2ccccn2)nc2ccccc12.[NaH],CI,0,{'generated_text': 'The molecule is the organic sodium salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine.'}
+Cl.O=C1c2ccccc2C(=O)N1CCc1ncc(-c2ccccc2)[nH]1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a quinolone, a cyclic ketone, an aromatic ether and a delta-lactam. It derives from a 1,4-dihydroquinoline.'}"
+COc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a chelator. It contains a dantrolene sodium (anhydrous).'}
+CSc1nc(O)cc(NC2OCC(O)C(O)C2O)n1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethyl)sulfanyl group and a methyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a secondary alcohol. It derives from a thymine.'}"
+CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4,CI,0,"{'generated_text': ""The molecule is a pyranoindolizinoquinoline that is the amide obtained from formal condensation of the carboxy group of 5,7-dihydroxy-4'-methoxy-2H-pyran-3(2H)-one with the amino group of 1,3-dihydro-2H-pyran-2-one. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a member of pyrroles, a ring assembly, a cyclic ketone, an aromatic ether and a tertiary alcohol.""}"
+Cc1sc2c(c1C)c(=O)[nH]c1c(C#N)c(-c3ccc(Cl)cc3)cn12,CI,0,"{'generated_text': 'The molecule is a benzothiazolidine that is 1,3-dihydro-2H-1,2,4-benzothiazolidine which is substituted at positions 2 and 3 by cyano and 3,5-dichlorophenyl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a benzothiazolidine, a nitrile, a dichlorobenzene, a thiocarbonyl compound, a conazole antifungal drug and a triazole antifungal drug.'}"
+O=P1(c2ccccc2)C=C(c2ccccc2)NC(c2ccccc2)=C1,CI,0,"{'generated_text': 'The molecule is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide.'}"
+O=C1Nc2cc3c(cc2C(=O)N2CC(=NO)CC12)OCO3,CI,0,"{'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.'}"
+Cc1cc(=O)oc2c1c(C)nn2-c1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,3-dihydro-1H-oxazolidine which is substituted by an oxo group at position 2 and by a chlorine at position 5. It is an organochlorine acaricide, a member of oxazolidines and an organochlorine compound.'}"
+COC(=O)C1=CCCC2C1(C)CCC(C)C21CC(c2ccoc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CN(C)C1C(CO)OC(n2cnc3c(N)ncnc32)C1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It contains a dantrolene sodium (anhydrous).'}"
+CN1C2OC3(Cc4ccc5c(c42)OCO5)c2cc4c(cc2CC13)OCO4,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heteropentacyclic compound. It derives from a 3-methylcholanthrene.'}"
+CCCCCCSc1nc(COC(=O)NC)c(COC(=O)NC)n1C.Cl,CI,0,{'generated_text': 'The molecule is the dihydrochloride salt of tibutylium. It is an organic chloride salt and a tetrahydropyridine. It contains a tibutylium(2+).'}
+Cc1cccc(N2C(c3ccccc3)c3ccc(C)cc3NS2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.1]octan-7-one substituted at positions 3 and 6 by (2-methylphenyl)methyl and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an enone and a tertiary amino compound.'}"
+O=C([O-])CC[C-]1C2=C3C4=C1[Fe+2]3421567C2=C1[C-]5C6=C27,CI,0,{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the sphingo to the amino group of ajmalicine; major species at pH 7.3. It is a tautomer of an ajmalicine.'}
+N=c1[nH]c(=O)n(C2CCC(CO)O2)cc1F,CA,1,"{'generated_text': 'The molecule is a metabolite of sarpagine in which a hydrogen attached to the amide nitrogen is replaced by a 4-fluoro-1,3-dihydroxypropyl group. It has a role as a marine xenobiotic metabolite. It is a member of triazoles, a N-alkylpiperazine, a diol and a sulfonamide.'}"
+CC(O)C1OC(O)C2OC(C)(C)OC12,CI,0,"{'generated_text': 'The molecule is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-oxopropan-2-yl)oxy group. It is an oxabicycloalkane, an ether and a cineole.'}"
+O=C(O)c1ccc(CI)cc1,CI,0,"{'generated_text': 'The molecule is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a methyl group at position 2 and an iodo group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a pyranone, a methyl ketone and an enol.'}"
+CC1SC(=N)NN=C1c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a methyl group and at positions 3 and 4 by hydroxy and methyl groups, respectively. It is a benzodioxole, a cyclic ketone and a member of phenols.'}"
+CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.'}"
+Cc1ccc2nc(N(C)C)nc-2c2nc(Cl)[nH]c12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.'}"
+COC(=O)Nc1cn2c(n1)SCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a primary alcohol. It derives from an albendazole.'}"
+O=c1cc(CCl)n2cnc3c(ncn3C3OC(CO)C(O)C3O)c2n1,CI,0,"{'generated_text': 'The molecule is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional chloro substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, an organochlorine compound and an alkaloid.'}"
+O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by p-phenyl and cyclohexyl groups, respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzimidazoles, a member of cyclohexanols and a cycloalkene.'}"
+CC(C=CC=CC=CC=CC=CC(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=CC(C)C(OC1CC(O)C(O)C(C)O1)C(C)C.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 2-(2-hydroxy-6-propylbenzoyl)-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-one. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its effects are less than those of hydrochloride. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a 2-(2-hydroxy-6-propylbenzoyl)-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium.'}"
+CCCCCC12OCC(C)(C)N1O2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine substituted by a methyl group at position 2, a propyl group at position 4 and a 2-thienyl group at position 1. It has a role as a metabolite. It is a member of oxazolidines, a tertiary amino compound and an organic heterobicyclic compound.'}"
+CCC12OCC(C)(C)N1OC(=O)N2c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one substituted at position 1 by a sec-butyl group and at position 5 by a cyclohexyl 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 oxazolidines, a carbamate ester and an oxacycle.'}"
+COC(=O)C1=C(c2ccccc2)ON2C(C)(C)COC12C,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(2,2-dimethylphenoxy)propanoic acid with methanol. It is a methyl ester and an aromatic ether. It derives from a 2-(2,2-dimethylphenoxy)propanoic acid.'}"
+O=C1OCC23CCC4C1C42CC1(CC3)OCCO1,CI,0,{'generated_text': 'The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.'}
+COc1cnc2cc(C(=O)O)c3c([N+](=O)[O-])cccc3c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by nitro groups at positions 6 and 7 and a methoxycarbonyl group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a member of cyclopentanes and a ketone.'}"
+CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a methyl-branched fatty acid that is heptanoic acid substituted by a methyl group at position 2 and a methylidene group at position 6. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound and a monounsaturated fatty acid.'}"
+O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c2nonc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1-methylpyrrolidin-1-yl)methyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of 1,3-oxazoles, a C-nitro compound, an aromatic amine and a member of pyrrolidines.'}"
+Oc1cc(CC2(O)CCCCC2)c2ccccc2n1,CI,0,"{'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-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl group. It is a member of cyclohexanones, a beta-diketone and an olefinic compound.'}"
+Nc1nccc(CC(O)(c2ccccc2)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is N-cyclohexylglycine in which the hydrogens at positions 2 and 5 are replaced by a methyl and a hydroxy group, respectively. It is an ionophore and a cyclic ketone.'}"
+Cc1cccc(Nc2c3c(nc4ccccc24)CCCCC3)c1,CI,0,"{'generated_text': 'The molecule is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines.'}"
+Nc1cc(F)ccc1CC(=O)O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt comprising equimolar amounts of (R)- and (S)-fluomorph. It has a role as a nitric oxide donor. It contains a (R)-flumorph and a (S)-flumorph.'}
+CC1(C)CC2=NOS3=C2C(=NO3)C1c1ccccn1,CI,0,"{'generated_text': 'The molecule is a benzothiadiazole that is 1,2,3,4-tetrahydro-4H-benzo[4,5]cyclohepta[1,2-b]thiadiazole which is substituted at position 4 by a methyl group and at position 7 by a 4,5-dihydro-1,2-oxazol-3-yl group. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a benzothiadiazole and a member of isoxazoles.'}"
+O=c1ccc2ccc3occc(=O)c3c2o1,CI,0,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.'}"
+O=C1Oc2ccccc2CC1C(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a chloro group at position 6 and a methyl group at position 3. It is a cyclic ketone, a member of phenols and an organochlorine compound. It derives from a hydride of a tetralin.'}"
+[O-][N+]1=Cc2ccc(O)cc2[OH+][Cu-3]12[OH+]c1cc(O)ccc1C=[N+]2[O-],CI,0,{'generated_text': 'The molecule is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(dioxidoimino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.'}
+[N-]=[N+]=NC1C2CC3CC(C2)CC1C3,CI,0,"{'generated_text': ""The molecule is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.""}"
+O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,CI,0,"{'generated_text': 'The molecule is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.'}"
+CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C.COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C,CI,0,"{'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.'}"
+COc1cncn2nc(C)nc12,CI,0,{'generated_text': 'The molecule is a member of the class of methyladenines that is adenine substituted with a methoxy group at position O-4. It has a role as a human metabolite. It derives from an adenine.'}
+NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ncccc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by a methylsulfonyl group at position 3 and an oxo group at position 1. It is a sulfone and a member of pyrroloindoles.'}"
+NC1CSc2ccccc2NC1=O,CI,0,{'generated_text': 'The molecule is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.'}
+N#CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the endocyclic tertiary amino group of naphthalene blue black CS (acid form). It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a naphthalene blue black CS (acid form).'}
+CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1,CA,1,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-chlorophenyl)-3-methylthiophene-4-carboxylic acid with methanol. It is a methyl ester, a member of monochlorobenzenes, a thiophenecarboxamide, an olefinic compound and a tertiary carboxamide. It derives from a 2-(4-chlorophenyl)-3-methylthiophene-4-carboxylic acid.'}"
+C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OCC1CCC(n2ccc(=N)[nH]c2=O)O1,CA,1,"{'generated_text': 'The molecule is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+).'}"
+CCCCCC1CC=CC(NC(=O)OCc2ccccc2)C1C=CC(=O)CCCCCOC(=O)c1ccc(Br)cc1,CI,0,{'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 bromobenzene. It has a role as a metabolite. It is a phthalate ester and a diester. It derives from a bromobenzene.'}
+COC1CCC(=O)N1CCC=C(Br)[Si](C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-(2-bromoethyl)pyrrolidine in which the pyrrolidine nitrogen is replaced by a 4-methoxy-5-methyl-2-oxo-2H-pyrrolidin-1-yl group. A fungicide used to control 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 pyrrolidines, an organobromine compound, an organobromine compound and an ether.'}"
+C=CCCCCOCOCCOC,CI,0,"{'generated_text': 'The molecule is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms.'}"
+COC(=O)C1=CC(NC(=O)OCc2ccccc2)C(C(=O)c2ccccc2)CC1Sc1ccccc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-tert-butyl-4-[(2,6,6-trisulfo-1-naphthyl)oxy]benzoic acid with methanol. It is a methyl ester and an organosulfonate ester. It derives from a 3,5-di-tert-butyl-4-[(2,6,6-trisulfo-1-naphthyl)oxy]benzoic acid.'}"
+N#CC(=CSc1ccccc1)C(=O)O,CI,0,{'generated_text': 'The molecule is a thiocarboxylic acid that is thiocarboxylic acid in which the hydrogen attached to the terminal carbon is replaced by a thiocarbonyl group. It is a thiocarboxylic acid and a member of thiocarboxylic acids. It derives from a thiocarboxylic acid.'}
+CC=C(CCC1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C,CI,0,"{'generated_text': ""The molecule is an N-silyl compound that is 1,2,3,4-tetrahydroquinoline which is substituted at position 5 by a 3-(p-tert-butylphenyl)propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a N-silyl compound, a member of quinolines and a tertiary amino compound. It is a conjugate base of a mesothepin(2+).""}"
+CC(C)(C)OC(=O)NC1CCCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-tert-butoxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a member of pyrrolidin-2-ones, an ether and a monocarboxylic acid amide.'}"
+N[Ru-4](N)(N)(N)(N)[I-].[I-],CI,0,"{'generated_text': ""The molecule is a ruthenium coordination entity that is the ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine.""}"
+C=CCOc1ccc(N)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a nitroso compound that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-aminoethoxy group. It is a C-nitro compound, a phosphonic ester and a primary amino compound. It derives from a N-nitrosodiethylamine.'}"
+CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccc(N=[N+]=[N-])cc2)C1c1ccccc1C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2,4-difluorobenzyl)oxymethylmalonic acid with the amino group of ethylamine. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, an aromatic amide, a member of (trifluoromethyl)benzenes and a member of (trifluoromethyl)benzenes.'}"
+COc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OC,CA,1,"{'generated_text': 'The molecule is a member of the class of pyrans that is 3,4-dimethoxypyran substituted at positions 2 and 4 by 2,4-dimethoxyphenyl and 2-methoxyphenyl groups respectively. It is a member of pyrans, an aromatic ether and a member of methoxybenzenes.'}"
+CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene.'}"
+CN(C)CCNCc1ccc(-c2cccc(-c3ccc(CNCCN(C)C)cc3)n2)cc1,CM,1,{'generated_text': 'The molecule is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-(dimethylamino)butyl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aminodiamine.'}
+Cc1cnc(SCCN2CCN(C)CC2)nc1-c1cc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at positions 1, 2 and 5 have been replaced by oxo groups. It is a thiocarbonyl compound, a member of thioxanthenes and a tertiary amino compound. It derives from a hydride of a thioxanthene.'}"
+CN1CCN(CCSc2nccc(-c3cc4ccccc4s3)n2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 3-(4-methylpiperazin-1-yl)propyl group. It is a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a sulfonamide.'}"
+CN(C)CCSc1nc(-c2cccs2)c2ccccc2n1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]thiophene substituted by a dimethylamino group at position 4 and a methyl group at position 2 (the 2R,3S-diastereomer). It is a metabolite of the herbicide diafenthiuron. It has a role as a marine xenobiotic metabolite. It is an organosulfur heterocyclic compound, an organic disulfide and a tertiary amino compound.'}"
+CN1CCN(CCSc2nnc(-c3ccc4ccccc4c3)c3ccccc23)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,3,4-tetrahydro-1,2,4-benzotriazole substituted by a methylsulfanyl group at position 3 and a 1-benzyl-1H-1,2,4-triazol-1-yl group at position 4. It is a benzotriazole and a methyl sulfide.'}"
+COc1ccc(C2c3cc4c(cc3OC(O)(CO)C2C(=O)O)OCO4)c(OC)c1.COc1ccc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)c(OC)c1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotetracyclic compound, a cyclic acetal, a triol, an oxaspiro compound, a cyclic ketone and a delta-lactone.'}"
+COc1cccc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)c1,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a methoxy group at position 5. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.""}"
+Cc1nc2c(N)c3nc(C)n(N)c(=O)c3cc2c(=O)n1N,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline substituted by an amino group at position 4 and a methyl group at position 6. It is a pyrroloquinoline and a ring assembly.'}"
+Nc1nc(O)c2c(n1)NCC(COP(=O)(O)OP(=O)(O)O)=N2,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethyl group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(3-).'}"
+[Br-].c1ccc(C[n+]2ccc3c(c2)CCCC3)cc1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.'}"
+NS(=O)(=O)c1ccc(Nc2c3ccc(Cl)cc3nc3ncccc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted by a [(4-methylpiperazin-1-yl)sulfonyl]nitrilo group at position 3. It is a member of indoles, a N-sulfonylcarboxamide, a N-alkylpiperazine and a sulfonamide antibiotic.'}"
+CC12CCC3C(CCC4CC(O)CCC43C)C1CCC(=O)N2,CI,0,"{'generated_text': ""The molecule is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a hydroxy group at position 4s, a methyl group at position 4 and a methylidene group at position 7 respectively. Its maleic acid salt is used as an antimalarial drug. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary alcohol and an oxaspiro compound. It is a conjugate base of a pizotifen(1+).""}"
+N#CC(=C1OC(=N)C(c2ccc(Cl)cc2Cl)C1=O)c1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(phenylsulfanyl)phenyl, cyano, trifluoromethyl, and oxo groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of monofluorobenzenes, a nitrile and a sulfoxide.'}"
+Cc1c(Cl)ccc2[s+]snc12.[Cl-],CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is 1,2,4-trithiane in which the hydrogen at position 5 has been replaced by a chlorine. It is a sulfonium compound and an organic chloride salt. It contains a 1,2,4-trithiane.'}"
+O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+CN1C(=O)CC(CC(=O)C2CCCCC2=O)CC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a methyl group and at position 2 by a cyclohexyl group. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone and a member of cyclohexanones.'}"
+CC1CCCC(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione which is substituted at position 3 by a 4,5-dioxodihydro-1H-isoindol-1-yl group and at position 5 by a methyl group. It is a pyrrolidinone and a tertiary alcohol.'}"
+CC1CCC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione which is substituted at position 3 by a 2-hydroxy-5-methyl-2-oxo-1,2-dihydropyrrolidin-3-yl group at at position 4 by a methyl group. It is a pyrrolidinone, a ketone and a tertiary alcohol.'}"
+CC1CC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C(C)C1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione which is substituted at position 3 by a 2-hydroxy-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-pyrrolizin-1-yl group. It is a pyrrolidinone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.'}"
+N=C1N=C(c2cc(Cl)ccc2O)CC(c2ccccc2)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a 2,4-dichlorophenyl group at position 5. It is a member of 1,3-oxazoles, a dichlorobenzene, a secondary amino compound and a substituted aniline.'}"
+COc1ccc2c(c1)[n+](=O)[c-](S(=O)(=O)c1ccc(C)cc1)[c-](N)[n+]2=O,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the sulfonamide nitrogen of naphthalene blue black CS (acid form). It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a naphthalene blue black CS (acid form).'}
+N=C(N)NS(=O)(=O)c1ccc(N=c2c3ccccc3n(Cc3ccccc3)c3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(methylamino)-9-cyclohexyl-1,2,3,4-tetrahydropyrimidin-4-yl and pyrimidin-4-yl groups. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a member of pyrimidines, a sulfonamide, an aminopyrimidine and a member of cyclohexanols. It derives from a sulfamide.'}"
+Cl.NC1c2ccsc2C(=O)C1O,CI,0,"{'generated_text': 'The molecule is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.'}"
+CC(CC(=O)NC(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)(Cl)Cl,CM,1,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens attached to the N-acyl group have been replaced by a 3,5,6-trichloropyridin-2-yl and a 1,2,4-triazol-1-yl group. It has a role as a neonicotinoid insectide. It is a member of thioxanthenes, a N-acylpyridine and a dichlorobenzene.'}"
+Cc1[nH]c2ccccc2c1C(=O)CC1(O)C(=O)Nc2ccccc21,CI,0,{'generated_text': 'The molecule is a cyclic ketone. It has a role as an antiviral agent and a HIV-1 reverse transcriptase inhibitor.'}
+O=C(CC1(O)C(=O)Nc2ccccc21)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a 3-(2-hydroxyethyl)-4-methoxyphenyl group at position 4 and a tetrahydropyrimidin-1(4H)-yl group at position 5. 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 morpholines, a pyrimidone, a monohydroxypyridine and an aromatic ketone.'}"
+O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(Cl)c(Cl)c1,CI,0,{'generated_text': 'The molecule is a cyclic ketone. It has a role as an antidepressant. It derives from a hydride of a cyclohexane.'}
+Cc1ccc(-c2c(N)nc(NC#N)nc2CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that is a derivative of hexane-1,6-diamine and is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The sodium salt is the histamine salt of histamine. It has a role as an antiemetic and a gastrointestinal drug. It is a C-nitro compound and a dicarboxylic acid diamide. It derives from a hexane-1,6-diamine.'}"
+CCCC(=O)C(CC)C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(=O)C[N+](C)(C)C.[Cl-],CI,0,"{'generated_text': ""The molecule is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+).""}"
+CCCCN(CCCC)C(=O)C(=O)CC(=O)c1ccc(Br)cc1,CI,0,{'generated_text': 'The molecule is an oxo dicarboxylic acid that is pimelic acid carrying a single bromo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-bromo-4-chlorophthalate(1-).'}
+CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is ethyl-2-(propanoyl)-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methyl group is substituted by a 2,2-dimethylpropyl group and the other hydrogen is substituted by a 2-(carboxymethoxy)ethyl group. It is a fungicide with a wide spectrum of aerobic and anaerobic bacteria. It has a role as an antifungal agrochemical. It is a member of oxindoles, a member of oxindoles, an enol ether, an enol, a benzoate ester and a secondary carboxamide.'}"
+CCCCCCCCCCCc1noc2c1C(=O)C(O)CC2,CI,0,"{'generated_text': 'The molecule is an oxalate ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 2-oxo-4-(9-hydroxynonyl)phenol. It has a role as a plant metabolite, a bacterial metabolite and an antifungal agent. It is an oxalate ester, an aromatic ether, a member of phenols and a cyclic ketal. It derives from a 2-oxo-4-(9-hydroxynonyl)phenol.'}"
+CSC(=S)N(C)c1nc(N(C)C)s[s+]1.O=S(=O)([O-])F,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of thiosultap. It has a role as an anticonvulsant, an antioxidant, a cardiovascular drug, a protective agent, an apoptosis inhibitor, a xenobiotic and an environmental contaminant. It contains a thiosultap(1-).'}"
+CN(C)C(=N)NC(=S)N(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the monomethyl ester of (1,3,5-trimethylpyrimidin-2-yl)acetic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a tertiary amino compound and an aromatic amine.'}"
+CN(C)C(=S)N=c1ssc(=Nc2ccccc2)n1C,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.'}
+O=[N+]([O-])O.c1c(N2CCOCC2)s[s+]c1N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is the O-methyl derivative of morpholine. It is a sulfonium compound, a member of morpholines and an inorganic sulfide.'}"
+Br.CN(C)c1nc(=Nc2ccc3c(c2)OCO3)ss1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles carrying 1,2,4-triazol-1-ylmethyl and dimethylaminosulfanyl substituents at positions 2 and 5 respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,3-benzoxazoles, a member of 1,3-benzoxazoles, a tertiary amino compound, a member of 1,3-benzoxazoles and a thioester. It derives from a hydride of a 1,3-benzoxazole.'}"
+CN(C)C(=S)N=c1ssc(=S)n1C1CCCCC1,CI,0,"{'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 dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.'}"
+CN(C)C(=S)N=c1ssc(=S)n1Cc1ccco1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.'}
+COc1ccc(OC)c(C(C)=NNC(N)=S)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2-furylmethylamine in which one of the hydrogens attached to the nitrogen is replaced by a 2-thienyl group. It is a member of furans, a tertiary amino compound, a member of thiophenes and an aromatic ether.'}"
+O=C(CCC(=O)Nc1cccc(Cl)c1)CC(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane.'}"
+COc1ccc(C(=O)C(C(=O)C(=O)NCCCNC(=O)C(=O)C(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a tetrapeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is a tetrapeptide and a methyl ester. It derives from a bradykinin.'}"
+CC(=O)NNC(=N)c1nc2c(n3nc(C)nc13)CCCC2,CI,0,"{'generated_text': 'The molecule is an imidazopyridine that is 9H-imidazo[1,2-a]pyridine which is substituted at positions 2, 3, and 9 by acetyl, oxo, and carboxamide groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a secondary carboxamide.'}"
+CN1C(=O)C(=NN(c2ccccc2)c2ccccc2)c2ccccc21,CI,0,"{'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 N-methylphenyl, cyclohexylamino and isopropyl groups, respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyrazoles, a tertiary amino compound and an aromatic ketone.'}"
+O=C(CC1C(=O)Nc2ccccc2S1=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.'}"
+Cc1cccc(C(C)(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1=O,CI,0,"{'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 sulfoxide. A fungicide used to control rice blast. It has a role as an antifungal agrochemical. It is a sulfoxide, a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.'}"
+CCCCCCCCCCCCCCCCCc1n[nH]c(=N)o1,CI,0,{'generated_text': 'The molecule is a member of the class of nitrososkins that is nitroso dodecylhydroquinone in which the hydrogen at position 2 is replaced by a hydroxy group. It is a member of nitrososkins and a nitroso compound.'}
+O=C1NC(=O)C(=Nc2cccc3c(O)nnc(O)c23)C(c2nc3ccccc3s2)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 1-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-1,3-dioxolane-5-carboxylic acid with the amino group of 1,3-thiazol-2-amine. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinoline alkaloid.'}"
+O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=Nc2cccc3c(O)nnc(O)c23)C1c1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]pyridine which is substituted at positions 2, 4, and 8 by cyclohexyl, p-chlorophenyl, and methyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyrrolopyridine, a member of monochlorobenzenes, a member of cyclohexanones and a tertiary alcohol.'}"
+COc1ccc2nc(NC(=O)C(=O)CC(=O)c3ccc(Cl)cc3)sc2c1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is 6,7-dihydrothieno[3,2-c]pyrimidine which is substituted at positions 2, 3, and 6 by a 4,5-dichloro-2-oxoethyl, methyl, and methyl groups, respectively. It is a thienopyrimidine, a dichlorobenzene, a methyl ester, a beta-amino acid and a non-proteinogenic amino acid derivative.'}"
+NC(CCSC(F)F)C(=O)O,CI,0,{'generated_text': 'The molecule is a fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has a role as a metabolite. It derives from a lysine.'}
+CNC(=O)C(C)C1C(=O)C(=C(O)C=CC(C)C)C(=O)N1C1CCC(O)C(C)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a member of pyrrolidin-2-ones and a member of phenols.'}"
+Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O,CM,1,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is oxoacetic acid substituted by a hydroxy group at position 2. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a hydroxy monocarboxylic acid and a member of oxoacetic acids. It derives from an oxoacetic acid.'}"
+CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O.[NaH],CM,1,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 2-(2,4-dichlorophenyl)-4-hydroxy-6-methyl-1,3-dioxo-2,4-dihydro-1H-pyran-3-one. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It contains a 2,4-dichlorophenyl-4-hydroxy-6-methyl-1,3-dioxo-2,4-dihydro-1H-pyran-3-one(1-).'}"
+Cn1c(=N)n[n+]([O-])c2ccccc21,CI,0,{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine.'}
+CCN(CC(COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-([4-(dimethylamino)-3-oxopropyl]aminoethyl)-2-hydroxy-3-oxopropylammonium. It has a role as a nitric oxide donor. It is a quaternary ammonium salt and an organic cation. It contains a 5-([4-(dimethylamino)-3-oxopropyl]-2-hydroxy-3-oxopropylammonium.'}"
+CC(=O)Nc1ccc2nc(N)n[n+]([O-])c2c1,CI,0,"{'generated_text': 'The molecule is an N-nitroguanidine compound having a nitroso substituent at the 2-position. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a nitroguanidine.'}"
+Nc1ccc2nc(N)n[n+]([O-])c2c1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an apraclonidine.'}"
+CCNCC(O)c1ccc(N)c([N+](=O)[O-])c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.'}"
+CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[NaH],CI,0,"{'generated_text': ""The molecule is the sodium salt of 2-palmitoyl-3-stearoyl-1'-sulfo-alpha,alpha-trehalose. It is a hypoglycemic drug used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent. It contains a 2-palmitoyl-3-stearoyl-1'-sulfo-alpha,alpha-trehalose(1-).""}"
+O=C(NNC(=S)NC1CC(c2ccccc2)Oc2ccccc21)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 5-acetyloxy-(1H-indol-3-yl)-2-(thiophen-2-yl)ethanol in which the phenolic hydrogen has been replaced by a [(3S)-piperidin-3-yl]methyl group. It is a member of oxindoles, a member of piperidines and an olefinic compound.'}"
+O=[N+]([O-])C1(C[Se]c2cccc(C(F)(F)F)c2)CCCCC1,CI,0,"{'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 and at position 3 by a hexyl group. It is an organofluorine compound, a member of triazoles and a tertiary alcohol.'}"
+COC1OC2COC(c3ccccc3)OC2C2OC12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-(cyclopentyloxy)propyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of cyclopentanes. It derives from a hydride of a 1-benzofuran.'}"
+COC1CC(O)C2OC(c3ccccc3)OCC2O1,CI,0,"{'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.'}"
+CCOC12OC3=C(CC1CC1=C(CCC1=O)O2)C(=O)CC3,CI,0,{'generated_text': 'The molecule is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone.'}
+COC(F)(F)C12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclopropanecarboxylic acid with the hydroxy group of 2-(3,5-difluorocyclohexane-1-yl)ethanol. It is a methyl ester, a member of cyclopropanes, a tertiary alcohol and a carboxylic ester. It derives from a cyclopropanecarboxylic acid.'}"
+CNC1=Nc2ccc(Cl)cc2C2(c3ccccc3)N(C1)OC(=O)N2C.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.'}
+CN1C(=S)C2=C(c3ccccc3)N(C)C(=S)C2=C1c1ccccc1,CM,1,"{'generated_text': 'The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 4-(dimethylamino)-2-cyclohexylbenzoic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a nitrile, an aromatic amide and a tertiary amino compound.'}"
+Cc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2s1,CI,0,{'generated_text': 'The molecule is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a thiazol-2-yl group. It is a member of piperidines and an aromatic ketone.'}
+CC(C)c1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=O)C1=O,CI,0,"{'generated_text': 'The molecule is a pyranoindolizinoquinoline that is an analogue of sennoside in which the double bond of the pyranone ring has been reduced to a single bond. It has a role as a cardiovascular drug, a plant metabolite and an antineoplastic agent. It is a member of pyranoindolizinoquinolines, a spiro compound, an organic heterotricyclic compound and an oxacycle.'}"
+COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1,CI,0,"{'generated_text': 'The molecule is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.'}"
+CC(C)c1cccc2sc(NC(=O)C(=O)CC(=O)c3ccc(F)cc3)nc12,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1,6-dioxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional methyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactam, an enone and a secondary carboxamide.'}"
+COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)c(Cl)c3)sc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-chloroethyl)pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and methyl groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It is an organochlorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes, a thiocarbonyl compound and a biaryl. It derives from a uracil.'}"
+Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=O)C2=O)c1,CI,0,"{'generated_text': 'The molecule is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems.'}"
+O=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-1,4-dione which is substituted at positions 2, 3, and 8 by trichloromethyl, cyclohexyl, and methyl groups, 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 pyrroloquinoline, a member of cyclopropanes, a tertiary carboxamide and an organochlorine compound.'}"
+CCOc1ccc(NC(=O)C(=Cc2ccc(C)cc2)C(C)=O)cc1,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy 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 bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aromatic ether and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+CC(=O)C1C(=O)C(=O)N(c2ccccc2C(C)C)C1=O,CI,0,"{'generated_text': 'The molecule is an oxo dicarboximide that is 4-methylidene-1,3-dioxolane-5-carboxamide in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is an oxo dicarboximide, a cyclic ketone, a member of acetamides and a tertiary carboxamide.'}"
+O=C(NC1CCCCCC1)C1C(=O)N(C2CCCCCC2)C(=O)C1=NO,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid.'}"
+CC1=NC(C(=O)O)Cc2c1[nH]c1ccccc21,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-isoindole in which the hydrogens at position 3 have been replaced by methyl and hydroxy groups (the S-enantiomer). It is an organic heterobicyclic compound, a lactam, an enone and a member of isoindoles.'}"
+O=S(=O)(c1ccccc1)C1(C2(S(=O)(=O)c3ccccc3)CCN=N2)CCN=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2,3,4-tetrahydropyrrolidine which is substituted by a sulfo group at position 2 and by a 2-(5-ethylpyridin-2-yl)ethyl group at position 5. It is a sulfone, a member of pyrrolidines, an ether, an arenesulfonamide and a sulfone antibiotic.'}"
+Cc1ccc(S(=O)(=O)OC2CSSCC2OS(=O)(=O)c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide that is N-phenylmethanesulfonamide which is substituted at position 5 of the benzene ring by a 2-(p-ethoxyphenyl)ethyl group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of benzenesulfonamides and a sulfonamide antibiotic.'}
+O=S(=O)(O)SCC=CCSS(=O)(=O)O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).'}
+CCOCc1cc(=O)c2c(O)cc3c(c2o1)CCC(C)(C)O3,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a 2-ethoxyethyl group at position 5, a hydroxy group at position 7 and a propan-2-yl 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, an ethyl ester and a member of phenols.'}"
+CC1(C)CCc2ccc(OCCC(=O)O)cc2O1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 3,3-dimethylbutyric acid with the hydroxy group of 5-hydroxy-7-methyl-1,3-dioxol-2-one. It has a role as a metabolite. It is a carboxylic ester and a member of hydroxy-1,3-dioxoles. It derives from a 3,3-dimethylbutyric acid and a 5-hydroxy-7-methyl-1,3-dioxol-2-one.'}"
+O=C1C=C(C2CCCO2)C(=O)c2c(O)ccc(O)c21,CI,0,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterobicyclic compound and an oxacycle.'}"
+Cl.Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of cyclohexylfluorescein and hydrogen chloride. It has a role as a fluorochrome. It contains a cyclohexylfluorescein(1+).'}
+Cc1ccc(Oc2ccc(C)cc2[N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a nitrile oxide and a methyl sulfide. It derives from a hydride of a hexane.'}
+COc1ccc(Oc2ccccc2N)cc1.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of oxpoconazole. It is a hydrochloride and an oxpoconazole. It contains an oxpoconazole.'}
+Cc1ccc(Oc2ccccc2N)cc1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of epsilon-(gamma-lactam) It has a role as an anticonvulsant, an anxiolytic drug, an antidepressant, a sedative, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is a hydrochloride and a gamma-lactam. It contains a epsilon-(gamma-lactam) and an epsilon-(gamma-lactam).'}"
+COP1(=O)CC2C(Cl)(Cl)C2(C)C1,CI,0,"{'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 organochlorine compound.'}"
+C(=NCCN=Cc1cccc2ccccc12)c1cccc2ccccc12,CI,0,{'generated_text': 'The molecule is a member of the class of naphthalenes that is naphthalene in which the hydrogen attached to the nitrogen has been replaced by a methyl group. It has a role as a carcinogenic agent and a mutagen.'}
+CC1(C)OC2CC(O)(CO)CC(O)C2O1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 10, geminal methyl groups at position 2 and an oxo group at position 6. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and a primary alcohol.'}"
+COC1CC2C3C(=NNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CCC2(C)C3C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dinitro-4-(2-methoxyethyl)piperidin-1-yl and cyclopropyl groups, respectively. It is a member of cyclopropanes, a member of pyrazoles, a C-nitro compound, an aromatic ether and a member of piperidines.'}"
+CC12CC(Br)(Br)C(=O)C3C1CCCC32,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is 4,5,6,7-tetrahydrocyclopropane in which the methylene hydrogens are replaced by methyl groups. It has a role as a lachrymator. It is a cyclopropanecarboxylate ester and a tetrahydropyridine.'}"
+CC1=C2CCCC2=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1-(2-methylindol-3-yl)-2-nitropropane-1,4-diamine in which the indole moiety has been converted into the corresponding tricyclic nitrate ester. It is a nitrate ester, a C-nitro compound and an organic cation.'}"
+O=C(O)CC1CCCCC12CCOC2=O,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is oxolan-2-one substituted by a butyl group at position 5. It is a bornane monoterpenoid and a cyclic ketone.'}
+CC1(C)OC(=O)C(C)(C(O)c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the hydroxy group of 4-hydroxy-6-methyl-2-oxocyclohexanecarboxylic acid with tert-butanol. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a carboxylic ester, a volatile organic compound and a member of cyclohexanones.'}"
+CC1C=CC(O)C2(CO)CC3(CCC12)OCCO3,CI,0,"{'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 cyclopentanes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CC(C)(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12,CI,0,"{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropyl)-2-(tetrahydrofuran-3-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of tetrahydrofurans.'}"
+O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1,3-dihydro-2H-indol-2-one which is substituted at positions 1, 4, and 5 by cyclohexyl, p-nitrophenyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of indoles, a C-nitro compound and a member of cyclohexanols.'}"
+COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-(2-methoxyethyl)-4-oxobut-1-en-3-yl groups in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and an aromatic ether.'}"
+Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3ccccc3s2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-(cyclohexyloxy)-4-methoxybenzoic acid with the amino group of 1-[2-(1-aminoethyl)-1,3-oxazol-2-yl]methanamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of 1,3-oxazoles, an aromatic ether and a member of cyclohexanols.'}"
+CC(CC(=O)N1C(=O)C(C)(C)C(O)C1CC(C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by a dichloroacetyl group at position 4 and by a 2-methyl-2-oxoethyl group at position 5. It is a member of pyrrolidin-2-ones, a tertiary carboxamide and an organochlorine compound.'}"
+Cc1cc2c(cc1CO)N1Cc3cc(C)c(CO)cc3N(C2)C1,CI,0,"{'generated_text': 'The molecule is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by a hydroxymethyl group at position 6, a hydroxymethyl group at position 3a and an oxo group at position 5. 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 human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.'}"
+Nc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nc(S)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a dimethylamino group at position 2 and a methylamino group at position 10. It has a role as a metabolite. It is a member of phenothiazines, a tertiary amino compound and an aromatic amine. It derives from a hydride of a 10H-phenothiazine.'}"
+O=C(NC1C2CC3CC(C2)CC1C3)c1cc(C=Cc2ccccc2)nc(S)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-sulfanylphenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organosulfur heterocyclic compound and a heteroarylpiperidine.'}"
+COc1ccc(C(=O)C(C(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-difluoroethyl and 1,1,2-trifluoroethyl groups. It is a dicarboxylic acid diamide and an organofluorine compound.'}"
+O=[N+]([O-])c1cc(C(F)(F)F)cc2c1SC1=Nc3ccccc3CN12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-methyl-5-(trifluoromethyl)pyrrolo[1,2-a]pyridine in which the thiol hydrogen is replaced by a 2-nitrophenyl group. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a pyrrolopyridine, a C-nitro compound, a secondary amino compound, a member of pyrrolidines and a member of (trifluoromethyl)benzenes.'}"
+CC1(C)OC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is an enol that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(2,6,6-trimethylcyclohex-1-en-1-yl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of furans, a cyclopropanecarboxylic acid and an enol.'}"
+O=C1CC2CCCC23CC2(CCN13)OCCO2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 2-(2-hydroxyethyl)ethyl 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.'}
+C=C1CC2CC(C)CC(O)C2(CCCNC(=O)CCOCc2ccccc2)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a 6-hydroxy-2-oxohexyl group at position 3, a methyl group at position 2 and a 4-methylcyclohexyl group at position 5. It has a role as a plant metabolite. It is a cyclic ketone, a member of phenols and an aromatic ether.'}"
+C=CC(C)C1(CCCOCc2ccccc2)C(=S)N2CCC3(CC24CCCC14)OCCO3,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogen attached to the nitrogen is replaced by a 1-[2-(p-chlorophenyl)ethyl]-1H-pyrrole-2-carbonyl group. It has a role as a PPARalpha agonist. It is a member of pyrroles, a member of oxanthenes, an organosulfur heterocyclic compound and a thiocarbonyl compound.'}"
+N#CC1(C#N)C(c2ccccc2)C=CC12OCCCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 3-cyanopropyl 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, a nitrile and a delta-lactam.'}"
+Cl.Cn1cc(NC(=O)C2CCC(=N)N2)cc1C(=O)NCCC(=N)N,CI,0,"{'generated_text': 'The molecule is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 6-(2-chloro-4-oxo-4,7-dihydro-1H-triazol-5-yl)-5-oxobutanoate. It is a tautomer of a 6-(2-chloro-4-oxo-4,7-dihydro-1H-triazol-5-yl)-5-oxobutanoate.'}"
+O=C(OCC1CO1)c1cccs1,CI,0,{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.'}
+COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+c1ccc(-c2nc3sccn3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted by a methylnitrilo group at position 5. It has a role as a xenobiotic and an environmental contaminant.'}"
+CSc1nc(NC2OCC(O)C(O)C2O)c(N)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-carbamoyl-4-hydroxy-2-methylthiazol-5-yl)oxy group and a methylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a monocarboxylic acid amide. It derives from a thymine.'}"
+O=c1c(O)c(O)c1=O,CI,0,"{'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.'}"
+COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.'}"
+CC(CNC(=O)CCC(N)C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).'}
+N=C(c1ccccc1)N(O)C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.'}"
+CCN1CC2(CO)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound isolated from the fermentation culture broth of the fungal strain Rhizoctonia solani F23372 and has been shown to exhibit inhibitory activity against lipid peroxidation. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary amino compound and an oxacycle.'}"
+COc1ccc(O)c(C(=O)CCC(=O)O)c1,CI,0,{'generated_text': 'The molecule is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a methyl group. It is a 4-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(methylamino)-4-oxobutanoate.'}
+BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the dibromide salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an (11)C-choline.'}"
+CCOC(=O)C(C#N)=Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is ethyl cyclopropanecarboxylate substituted by a nitrile group at position 2 and a 2-methyl-1-oxoprop-1-en-1-yl group at position 3. It has a role as a pyrethroid ester insecticide. It is an enoate ester, a nitrile and a cyclopropanecarboxylate ester. It derives from a hydride of a cyclopropane.'}"
+O=C1C=C(O)C(=Cc2c(O)cc(O)cc2O)C(O)=C1,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.'}"
+O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,CI,0,{'generated_text': 'The molecule is a nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.'}
+O=C(NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-(2,4-dioxoimidazolidin-1-yl)-4-(2-hydroxyethyl)piperazine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(2,4-dioxoimidazolidin-1-yl)-4-(2-hydroxyethyl)piperazine.'}"
+CC1CCC2(CO)C(CO)=CCCC2C1(C)CCC(=CCO)CO,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane substituted by a hydroxymethyl group at position 3, a methyl group at position 2 and a 5-hydroxy-5-methyl-2-(hydroxymethyl)heptyl group at position 2. It has a role as a plant metabolite. It is a member of chromanes, a member of phenols and a primary alcohol.'}"
+CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt having 3-[(ethyl4-[(4-ethyl[(3-sulfonatophenyl)methyl]aminophenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylideneazaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has a role as a histological dye. It contains an acid green 5(2-).'}"
+CC1=CC(=C(c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O.[NaH],CI,0,"{'generated_text': 'The molecule is the monosodium salt of tetrasulfocyanine acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a tetrasulfocyanine(2+).'}"
+Cc1nc(=O)n2c(C)n[nH]c2c1C(=O)O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound, that is 1,2,3,5-tetrahydrocyclopenta[c]pyrimidine substituted by an oxo group at position 4 and a carboxy group at position 6. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an organic heterobicyclic compound, a monocarboxylic acid, an alkaloid and a bridged compound.'}"
+OC1c2ccccc2C2C(O)c3ccccc3C12,CI,0,{'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 limonene monoterpenoid and an epoxide.'}
+CC(C)O.OCC1NC(CO)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a glycol that is the N-furoyl derivative of cysteamine. It has a role as a metabolite. It is a glycol, a member of furans and a cyclic ether. It derives from a cysteamine.'}"
+N#CCCN(CCC#N)C(=O)c1cccc(C(=O)N(CCC#N)CCC#N)c1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 2,4-diamino-2-cyanoethyl group and at position 3 by a pyridin-4-yl group. It is a tertiary amino compound, a member of pyridines, a member of naphthalenes and a nitrile.'}"
+c1cc(N(CCn2cccn2)CCn2cccn2)cc(N(CCn2cccn2)CCn2cccn2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is tetrazole in which the hydrogens attached to the nitrogens have been replaced by a methyl group and a 2,3,5,6-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl group. The active metabolite of tetrazole. It has a role as an antidepressant, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic metabolite and an environmental contaminant. It is a member of tetrazoles, a secondary alcohol and a member of octahydronaphthalenes.'}"
+OCCN(CCO)c1cccc(N(CCO)CCO)n1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium.'}"
+c1ccc(CCN(CCc2ccccn2)CCc2ccccn2)cc1,CI,0,{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and hexyl. It has a role as a hallucinogen. It is a tertiary amine and a member of hexanols.'}
+O=C1CCC(=O)N1Sc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is pyrrole which is substituted by a methylsulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic sulfide and a member of pyrroles.'}
+c1ccc(SC2CCCO2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.'}
+c1ccc(SC2CCCCO2)cc1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 1-hydroxyethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of phenols. It derives from a hydride of a 1,3-dioxolane.'}"
+CC1(C)CCOC(Sc2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propan-2-ylidene group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.'}"
+CC1(C(=O)Nc2ccccc2)CC2(C)CC(C)(C1)C(O)NC2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-(2-oxoimidazol-1-yl)butyl group at position 5. It is a member of pyrrolidin-2-ones, a member of imidazoles, a tertiary carboxamide and a member of oxolanes.'}"
+CC=C(C)c1cc(OC)c(C)c2c1C(=O)Oc1c(C)c(O)c(Cl)c(C(C)=CC)c1O2,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dimethylprop-2-en-1-yl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.'}"
+OC1CC1Sc1ccccc1,CI,0,{'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.'}
+c1ccc(P(=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonolines that is phosphonoline which is substituted at positions 3 and 4 by phenyl and dimethylamino groups, respectively. It is a member of phosphonolines and a member of benzenes.'}"
+COC(=O)c1c(C(=O)OC)c(C(=O)OC)[c-](C(=O)OC)c1C(=O)OC.[K+],CI,0,{'generated_text': 'The molecule is a potassium salt that is the monopotassium salt of methylmalonic acid. It has a role as a laxative and a cathartic. It is a potassium salt and an organic potassium salt. It contains a methylmalonate(2-).'}
+CC(C)(c1ccc(C=O)o1)c1ccc(C(C)(C)c2ccc(C=O)o2)o1,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate.'}"
+CCOC(=O)C1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2,CI,0,"{'generated_text': ""The molecule is anethyl ester resulting from the formal condensation of the carboxy group of 3,3'-dihydroxy-2-isopropyl-1,2-dihydro-2'H-pyran-5-carboxylic acid with the hydroxy group of 2,3,5,6-tetramethyl-1,3-dioxol-2-one. It has a role as a plant metabolite. It is a member of pyrans, an ethyl ester, a cyclic ketone, a bridged compound and a pyranobenzodioxin.""}"
+CC1(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C=CC1=O,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 1,8-dimethyl-2,4,4-trioxo-1,5-dihydro-2H-pyran-2-one in which both of the hydrogens at position 3 have been substituted by p-carboxybenzoyl groups. It is an oxo monocarboxylic acid, a member of phenols, a cyclic ketone and an aromatic ketone.'}"
+O=C(O)CNC(=O)CCCC(=O)NCC(=O)O,CI,0,{'generated_text': 'The molecule is a glycine derivative in which a glycine core carries an N-5-[(4-carboxybutanamido)amino]-5-oxopentanoyl substituent. It has a role as an epitope. It is a glycine derivative and a monocarboxylic acid. It derives from a glutaric acid.'}
+CC1=C2C(N)=C(C#N)C(C)=C2C(N)=C1C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyanopyridines that is 6-imino-3,5-dimethylpyridine in which the hydrogen at position 4 is replaced by a 2,4-dicyano-6-methyl-1,2,3,4-tetrahydropyridine group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a nitrile, a pyridinecarboxamide, a member of cyanopyridines and an imine.'}"
+O=Cc1cc2sc(C=O)cc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiophenes that is 1,2-benzothiophene in which the hydrogen at position 3 has been replaced by a sulfanyl group. It has a role as a metabolite. It is a member of 1,2-benzothiophenes and an aryl sulfide. It derives from a hydride of a 1,2-benzothiophene.'}"
+CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a tetrahydrofolate and a N-acylpiperidine. It has a role as a human metabolite. It is a conjugate base of a N-tetradecanoyltetrahydrofolic acid.'}
+CC(Cc1ccccc1)=NNC(N)=S,CI,0,"{'generated_text': ""The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thio group. The hydrochloride salt is the biological stain 'orange G'. It is a member of guanidines and an organosulfur compound. It is a conjugate base of an oxanitrous acid.""}"
+N#CC(C#N)=C1NC(=O)C(c2ccccc2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a 1,2,4-triazine compound having a cyano group at the 2-position and a 2-cyano-2-oxoethyl group at the 6-position. It has a role as an anticonvulsant, an anxiolytic drug, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is a member of 1,2,4-triazines and a nitrile.'}"
+CC(=O)NC=Cc1cc(O)ccc1O,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminoprop-2-en-1-ol. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid amide, a member of pyrroles and a secondary carboxamide.'}"
+Cc1cc(C)c2c(c1C)CN1CN2Cc2c(C)c(C)cc(C)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,2,3,4-tetrahydro-5H-benzimidazol-2-amine in which one of the nitrogens is substituted by a 1-(p-tert-butylphenyl)ethyl group. It is a member of benzimidazoles, a tertiary amino compound and a member of benzimidazoles.'}"
+Cc1cc(C)c2c(c1)CN1CN2Cc2cc(C)cc(C)c21,CI,0,"{'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-methylpropyl)nitrilo and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic nitrile and a bridged compound.'}"
+Nc1ccc(S2(=O)=[O+][Ag-][n+]3cccnc3[NH2+]2)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of thiamine(1+) monosodium, arising from protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiamine(1+) monosodium.'}"
+CC(=O)OC1C2CCC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a cyclic diterpenoid that is cyclobuta[e]indene substituted by a methyl group at position 6, a chloro group at position 2 and an acetoxy group at position 2. It has a role as a plant metabolite and a volatile oil component. It is a cyclic diterpenoid, a tetrachlorobenzene and an acetate ester.'}"
+OC1C2CCC1C1C3C=CC(C3)C21,CI,0,{'generated_text': 'The molecule is a member of the class of thujenes that is thujene in which the hydrogen at position 1 has been replaced by a cyclopropyl group. It has a role as a plant metabolite. It is a member of thujenes and a polycyclic olefin.'}
+O=C(O)C1CC2C=CCC(C2)C1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyclohexen-1-yl group at position 5. It is a cyclic ketone, a member of phenols and an enol. It derives from a hydride of a tetralin.'}"
+O=C(OCCO)C1CC2CC1C1(C2)OCCO1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 2-(2-hydroxyethoxy)ethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a primary alcohol. It derives from a hydride of a 1,3-dioxolane.'}"
+CC1=CC2CC(C)=C(CCC3(C)CCC(C(C)C(=O)O)OO3)C(C)(C)C2CC1,CI,0,"{'generated_text': 'The molecule is a gamma-lactone that is 2-methylbutane-1,3-diol substituted by a cyclohexyl group at position 4 and a tert-butyl group at position 5. It is isolated from the culture broth of the fungus Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and an Aspergillus metabolite. It is a gamma-lactone, a cyclic acetal and a cyclohexyl ketone.'}"
+CC1(C)OC2OC3CCC(=O)CC3(O)C2O1,CI,0,"{'generated_text': 'The molecule is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of phenols.'}"
+CC(=O)N1CCc2cc(S(C)(=O)=O)c3c(c21)CCC3,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.'}"
+CC1(C)CCc2ccc(OCCC#N)cc2O1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.'}"
+CC1CCC23COC(=O)C2=CCCC3C1(C)CCC(=CCO)CO,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxymethyl group at position 8, a methyl group at position 3 and a 4-hydroxy-2-methyl-6-oxoheptan-2-yl group at position 1. It has a role as a plant metabolite. It is a member of phenols, an ether, a cyclic ketone and a primary alcohol.'}"
+O=C(O)CCCCCCCC1SC1CCCCCCO,CI,0,"{'generated_text': 'The molecule is a trialkyl sulfide that is 1,3-benzothiazol-2-yl hydrogen sulfide in which the hydrogen of the thiol group is substituted by a 8-(hydroxymethyl)nonyl group. It is a trialkyl sulfide, a member of benzothiazoles and a primary alcohol.'}"
+COC(=O)C=CC1C(C(=O)OC)C2(C(=O)OC)CCC1(C(=O)OC)N2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a methyl group at position 3 and by methoxycarbonyl groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a methyl ester, an organic heterobicyclic compound and an alpha-amino acid ester.'}"
+OCC1CC#CC=CC#CCC1CO,CI,0,{'generated_text': 'The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a phenyl group at position 2. It has a role as a xenobiotic metabolite.'}
+C[PH](C)(C)[Ir+]12([PH](C)(C)C)([PH](C)(C)C)C3=C1CCC(Cc1ccccc1)[C-]2CC3,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monoiodide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organoiodine compound.'}"
+C[PH](C)(C)[Ir+3]123([PH](C)(C)C)([PH](C)(C)C)C4=C1CCC2=C3CC4.[Cl-],CI,0,{'generated_text': 'The molecule is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.'}
+COc1ccc2cccc(C(=O)c3ccc(C)c4c3CCC4)c2c1,CI,0,"{'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 ethoxy group at position 2. It is a cyclic ketone, an ether, a beta-diketone and a cyclic ketone.'}"
+CC(=O)C1(c2ccccc2)CCCN(C)CC1,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.'}"
+O=CC1=CN2C(c3ccoc3)CCC(CO)C2CC1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-hydroxypropyl group at position 4 and a methylenedioxy group across positions 6 and 7. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a primary alcohol.'}
+NC(=O)c1ncn(Cc2ccccc2)c1CNC(N)=S,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a thioxo group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydrazone and a member of thioxolanes. It derives from an entinostat.'}"
+O=C1CNC(=O)c2nc[nH]c2N1,CI,0,"{'generated_text': ""The molecule is a pyrrolopyrimidine that is 2,2'-bipyrrolo[1,2-a]pyrimidine substituted by a hydroxy group at position 4 and a methyl group at position 6. It is a pyrrolopyrimidine, a hydroxypyrimidine and a pyrrolopyrimidine.""}"
+C=CCc1cccc(C=NNC(=N)NO)c1O.Cc1ccc(S(=O)(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of hydroxylamines that is N-hydroxylamine in which one of the hydrogens attached to the nitrogen is replaced by a tetrazol-5-yl group. It has a role as a human xenobiotic metabolite. It is a hydroxylamine, a member of hydroxylamines and a member of tetrazoles. It derives from a N-hydroxylamine.'}"
+CC1Cc2c(N)nc(NN)nc2NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a methyl group and at position 3 by a hydroxy group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an azabicycloalkane and a secondary alcohol.'}"
+COC(=O)C(C#N)=C1NN=NN1c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,2,4-triazol-3-ylhydrazine with methanol. It has a role as a chelator. It is a member of triazoles, a hydrazone and a methyl ester.'}"
+COC(=O)C(C#N)=C1NN=NN1CCCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,2,4-triazole-5-carboxylic acid with the hydrazino group of hydrazine. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a hydrazone, a nitrile, an organofluorine compound, a member of benzenes and a hydrazone.'}"
+OC12OC3(c4ccc(C(F)(F)F)cc4)C4C5CC(C6C5C3C61)C42,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a 2-(2-hydroxyethyl)-3,6-dimethylundecafluoro-2-methylpropyl group at position 6 and by a trifluoromethyl group at position 11. It is an aromatic ether, a bridged compound, an organofluorine compound, a cyclic ketal and an organic heterohexacyclic compound.'}"
+O=C1OC(CC(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a 2,4-dichlorobenzoyl group. It is an epoxide, a dichlorobenzene and a benzoate ester.'}"
+NC(=O)n1ncc(Cl)c(Cl)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.'}"
+O=C1OC(CC(=O)c2ccc(Cl)cc2Cl)C(Cl)=C1Cl,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a 2,6-dichlorobenzoyl group. It is an epoxide, a dichlorobenzene and a benzoate ester.'}"
+O=C(O)C(Cl)=C(Cl)C=NNC(=O)c1cc2ccccc2cc1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.'}"
+COC(=O)CSc1n[nH]c(-c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the methyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is an organic sulfide, a member of benzenes and a methyl ester. It derives from a 1,2-phenylenedicarbamothioic acid.'}"
+CCOC(=O)NC(=O)c1cn(CCN2CCN(C(=O)CCCCCCCCCCNc3ncnc4[nH]cnc34)CC2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a fourth-generation cephalosporin antibiotic having 1-[2-(2-ethoxy-1,3-dioxoimidazolidin-1-yl)acetyl]amino and 1-[2-(2-ethoxy-1,3-dioxoimidazolidin-4-yl)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of ureas.'}"
+CCOC(=O)NC(=O)c1cn(CCN2CCN(c3ncnc4nc[nH]c34)CC2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thioester, a member of tetrahydropyridines, an ethyl ester, an azabicycloalkane and a tertiary amino compound. It derives from a tazarotenic acid.'}"
+CCOC(=O)C(=O)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of 4-chloro-2-methylpyridine-3-carboxylic acid. It is a member of pyridines, a member of monochlorobenzenes and an ethyl ester.'}"
+O=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-oxoimidazolidin-1-yl groups at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is a member of pyrroles, an organochlorine compound, a member of imidazoles and an amide.""}"
+Cc1ccc(NC(=O)CCC(=O)C2CC(=O)CCC2=NNC(=O)c2cc3ccccc3cc2O)cc1C,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-oxo-1,3-dihydro-2H-indol-2-yl group, while the 5-pro-S-hydrogen is substituted by a (4'-[N-(cyclopropyl)carbamimidoyl]biphenyl-4-yl-1,2,4-oxazol-5-yl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a member of cyclopropanes.""}"
+Cc1cccc(C)c1NC(=O)C(=NNC(N)=S)C(C)C(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)-2-oxobutanoic acid with the aromatic amino group of 2-amino-2-methylpropan-1-ol. It is a monocarboxylic acid amide, a member of benzamides and a thiol.'}"
+Cc1ccc(NC(=O)CCc2nc(N)nc(N)c2-c2ccccc2)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4-triazine substituted at position 3 by a 2-(4-cyclohexyl-3-hydroxypropyl) group. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a calcium channel blocker, a excitatory amino acid antagonist, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of pyrazines, a member of cyclohexanols, a ketone and a secondary amino compound.'}"
+O=C(CCC(=O)C1CCCC1=NO)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, substituted at position 2 by a p-chlorophenyl group and at position 8 by an ethyl group. A fungicide, it is 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 pyridopyrimidine, a monocarboxylic acid amide, an aromatic amide fungicide and a member of monochlorobenzenes.'}"
+CC(C)CN1CC(C)C(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin.'}"
+CCSc1c2ccccc2nc2c(OC)ccc(OC)c12,CI,0,{'generated_text': 'The molecule is a sulfide that is dimethylsulfide in which two hydrogens attached to one of the methyl groups are replaced by morpholin-4-yl groups. It is a sulfide and a member of morpholines. It derives from a dimethylsulfide.'}
+O=C1C2C(c3ccccc3)=NN(C(=O)c3ccccc3)C2C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by cyclohexyl, p-methoxyphenyl, and 2-oxoundecyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, an antidepressant, an alpha-secretase activator and a GABA agent. It is a pyrazolopyridine, a member of cyclohexanones, a methyl ketone and an aromatic ketone.'}"
+COc1ccc2nc(-c3cccs3)cc(C(O)CN3CCSCC3)c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is 1,4,7,8-tetrahydrodibenzo[b,d]thiophene substituted at position 2 by a 2-(1-methoxyethyl)-1,3-thiazol-2-yl group. It is a member of dibenzothiophenes, a member of 1,3-thiazoles and a member of methoxybenzenes.'}"
+COC12CCC(=O)N1C=Cc1c2[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam.'}"
+COc1cc(C2c3cc4c(cc3C(NCC(O)CO)C3COC(=O)C23)OCO4)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 9H-xanthen-9-one substituted by a hydroxymethyl group at position 1, a 3-hydroxypropan-2-yl group at position 3, a methoxy group at position 7, a methyl group at position 4 and a 3-(hydroxymethyl)propyl group at position 1. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a cyclic ketone, a primary alcohol and a member of phenols.'}"
+COc1ccccc1C12OC(=O)C1(C)Oc1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CC1=C2C(=CC(C)(CO)C2O)C(=O)C(C)(O)C12CC2,CI,0,{'generated_text': 'The molecule is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.'}
+CCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-ethylbenzoyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of benzamides.'}"
+CC1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccccc4)C(=O)C3C2C1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-,4(3H,5aH)-dione substituted by methyl groups at positions 6, 6, 7, 8 and 8 respectively. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an organic heterotetracyclic compound, a lactam and an organonitrogen heterocyclic compound.'}"
+CC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21,CI,0,"{'generated_text': 'The molecule is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an acetyl group and the hydrogens at position 3 are substituted by a 1-chlorocyclopropyl and an acetamido group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of monochlorobenzenes, a cyclic ketone, an organofluorine compound and a gamma-lactam.'}"
+CC12Cc3conc3C(O)=C1CCC1C2CCC2(C)C1CCC2(C)O,CI,0,"{'generated_text': 'The molecule is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of phenols.'}"
+CC(=O)C1CCC2C3CCC4c5nn(-c6ccccc6)nc5CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.'}"
+COc1ccc2[nH]c3c(cnn4cnnc34)c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methoxy substituents at positions 5 and 11. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a cyclic ketone, a bridged compound and a polycyclic cage.'}"
+CCOC(=O)C(=C=C=C(c1ccccc1)c1ccccc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester.'}"
+CCCCN1C(C)C=CC(C)[S+]1[O-],CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is N-ethylpyrrole substituted at position 2 by a nitro group. It has a role as a mutagen. It is a member of pyrroles and a C-nitro compound.'}
+O=C1CCCC2(CCCC(=O)N2)C1,CI,0,{'generated_text': 'The molecule is a bicyclic azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.'}
+CC1=CC2c3cc(c(O)cc3O)C(=O)C3C(C=C(C)CC3c3ccc(O)cc3O)c3cc(c(O)cc3O)C(=O)C2C(c2ccc(O)cc2O)C1,CI,0,"{'generated_text': 'The molecule is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 3,4-dihydroxyphenyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.'}"
+O=[N+]([O-])c1cc2nc(-c3ccccc3)nc(O)c2cc1C(Cl)=Cc1ccccc1,CI,0,{'generated_text': 'The molecule is an organic cation that is phenoxazin-5-ium substituted by chloro groups at positions 3 and 7 as well as a protonated nitrogen. It is a conjugate acid of a phenoxazine.'}
+c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of thiomorpholines that is morpholine substituted with a hydroxy group at position 4 and a trimethylsilyl group at position 2. It is a metabolite of the fungicidal agrochemical agroclavine. It has a role as a marine xenobiotic metabolite. It is a member of thiomorpholines and an organosilicon compound.'}
+COc1ccc(C=CC(=O)NC2CCN3CCCC23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is the methyl ester of [1-(2-methoxyethyl)piperidin-1-yl]carbamic acid. 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 member of benzimidazoles, a piperidine alkaloid, an aromatic ether, a benzimidazole fungicide and a methoxyethane.'}"
+CC#CC#CC=C1C=CC2(OC=CC2OC(C)=O)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 3-acetylethynyl group at position 5. It has a role as a metabolite. It is a member of benzodioxoles and an acetate ester.'}"
+CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-(2-carboxyethyl)-4-methyl-1,3,5-triazine-2-carboxylic acid with the amino group of 3-amino-1-(2-hydroxyethyl)-1,3-thiazol-2-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of 1,3,5-triazines, a benzoic acid and an aromatic amide.'}"
+CC1=NN(C(=O)c2ccccc2Br)C(=O)C1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-bromo-2-hydroxy-5-oxo-4H-pyridazol-1-yl group. It is a member of triazoles, a member of bromobenzenes, an organobromine compound, a pyridazinone and a monocarboxylic acid.'}"
+CC1=NN(C(=O)c2ccccc2O)C(=O)C1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyrazolone that is 5-hydroxy-4-methyl-1H-pyrazol-3-one in which the hydrogen at position 1 has been replaced by a 1-carboxy-1H-pyrazol-3-yl group. It has a role as a metabolite. It is a member of pyrazoles, a member of hydroxylamines and a monocarboxylic acid.'}"
+CC1=NN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)C(=O)C1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-carboxy-5-oxo-4,5-dihydro-1,2,4-triazol-3-yl)-2-nitrobenzoic acid with the amino group of 3-amino-1,3-thiazol-2-amine. It is a member of 1,2,4-triazoles, a monocarboxylic acid amide, a monocarboxylic acid amide and a member of 1,3-thiazoles.'}"
+CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-carboxy-3-methyl-1H-pyrazole-5-carboxylic acid with the amino group of 2-amino-1-(4-nitrophenyl)pyrazole. The active metabolite of the prodrug oxacillin. It has a role as an antibacterial drug, an antimicrobial agent, a xenobiotic metabolite, a rat metabolite and a non-steroidal anti-inflammatory drug. It is a member of pyrazoles, a C-nitro compound, a member of pyrazoles, a monocarboxylic acid amide and an aromatic amide.'}"
+CCOC(=O)NC(=O)c1cn(CC(=O)NCC(=O)NCC(=O)NCCCN2CCN(CCCNC(=O)CNC(=O)CNC(=O)Cn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a synthetic tripeptide that consists of N-acetyl-L-alanyl, glycyl, 3-methylglycyl, and 3-amino-N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)ethyl]-L-prolylglycinamide units connected in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is a tripeptide, a member of 1,3-thiazoles, a glycine derivative, a member of ureas and a carbamate ester.'}"
+CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-([(2-carboxy-2-oxoethyl)(methyl)amino]methyl(2-oxoethyl)amino]methyl group. It is a partial agonist of GABAA receptors. It has a role as a GABAA receptor agonist. It is a member of phosphonic acids and a secondary amino compound. It derives from a 2-([(2-carboxy-2-oxoethyl)(methyl)amino]methyl-2-oxoethyl)ammonio-2-oxoethyl]amino-2-oxoethyl)phosphonic acid.'}
+O=C(O)C1(C(=O)O)CC1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a carboxy group at position 6, a hydroxy group at position 3, and an oxo group at position 6. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+CC1(C(=O)NCCN(CCNC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)NC3=O)CCNC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)NC3=O)CC2(C)CC(C)(C1)C(=O)NC2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclobutadipyrimidines that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of cyclobutadipyrimidines, a dicarboxylic acid diamide, an aromatic amide and a tertiary amino compound.'}"
+COC1(O)c2cccc(Cl)c2C(=O)N1C1(C(N)=O)CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a chloro group at position 6, a hydroxy group at position 1 and a methoxy group at position 3. It is a cyclic ketone, an organochlorine compound, a member of phenols and a tertiary carboxamide. It derives from a hydride of a tetralin.'}"
+FC(F)(F)c1nc(-c2ccccc2)oc1Sc1oc(-c2ccccc2)nc1C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is trifluoroacetamide in which the phenolic hydrogens have been replaced by two fluorines, a methyl group and a [2-(trifluoromethyl)sulfanyl]methyl group. It is an organofluorine compound, an organofluorine compound, a member of oxolanes and a tertiary amino compound. It derives from a trifluoroacetic acid.'}"
+COC(=O)c1c(C)c(=O)n(C)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by methyl groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.'}"
+NC(CSCCCO)C(=O)O,CI,0,{'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.'}
+CC1(C)Cc2cc(C(=O)O)c3c(c2C1=O)COCC3,CI,0,{'generated_text': 'The molecule is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane.'}
+C#CC1OC(C)(C)OC1C1OC(C)(C)OCC1O,CI,0,{'generated_text': 'The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2-methylprop-1-en-1-yl)oxy group at position 4 and a hydroxy group at position 5. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol.'}
+O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)C(=Nc3ccccc3)C2=C1,CI,0,"{'generated_text': ""The molecule is a pyridinium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.""}"
+CC(=NNC(=N)N)c1ccccc1,CI,0,{'generated_text': 'The molecule is a carbodiimide compound having a methyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.'}
+Cc1cc2c(ccc3c(C)cc(=O)oc32)o1,CI,0,"{'generated_text': 'The molecule is a terpenoid with formula C20H22O5, originally isolated from the leaves of Tripterygium wilfordii. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterotricyclic compound.'}"
+CC(=O)OC1C(OC(C)=O)C2(C)C(C(OC(C)=O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(O)C(=O)C3CC4OC4C(OC(C)=O)C3(C)C12,CI,0,"{'generated_text': 'The molecule is a member of the class of xanthones that is a tetracyclic compound isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of xanthones, a lactone, an acetate ester and a cyclic ketone.'}"
+CCOC(=O)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1,CI,0,{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-naphthoic acid with ethanol. It has a role as a proherbicide.'}
+Oc1nc2c(c3ccccc13)CCc1ccccc1-2,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.'}
+Cn1c(=O)c2nc3c4ccccc4c(=O)n(C)c3nc2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by oxo and amino groups, respectively. It is a benzocycloheptapyridine, a cyclic ketone, a tertiary amino compound, a hydrazone and a tertiary alpha-hydroxy ketone.'}"
+COc1cc2c(cc1OC)CC(=O)Nc1cc(OC)c(OC)cc1CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-(3,4,5-trimethoxyphenyl)ethyl group. It is an aromatic ether, a member of benzimidazoles, a carbamate ester and a monomethoxybenzene.'}"
+Cc1[nH]c2ccccc2c1CCC(=NNc1ccccc1)c1ccccc1,CI,0,"{'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 cyclohexyl, p-[2-(piperidin-1-yl)ethyl]phenyl and cyclopropyl groups, respectively. It has a role as a TRP channel blocker. It is a member of pyrazoles, a member of piperidines and a tertiary amine.'}"
+O=[N+]([O-])c1ccc(C=Cc2ccc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid Cation obtained by deprotonation of the carboxy and phenolic hydroxy groups of tetracene-1,3,5-tricarboxylic acid; major species at pH 7.3. It is a conjugate acid of a tetracene-1,3,5-tricarboxylate.'}"
+CNC(=N)c1ncn(C2OC(CO)C(O)C2O)n1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining oxetanocin A with one molar equivalent of hydrochloric acid. Used for the treatment of metastatic colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It contains an oxetanocin A(1+).'}
+CN=C(NC)c1ncn(C2OC(CO)C(O)C2O)n1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the mixture of equimolar amounts of guanadrel and hydrogen chloride. It has a role as a soluble guanylate cyclase activator. It contains a guanadrel(1+).'}
+Nc1ncnc2c1nc(Br)n2C(C=O)OC(C=O)CO,CI,0,"{'generated_text': 'The molecule is a phosphorus oxoacid that consists of a purine having a bromo substituent at the 7-position. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It is a member of phosphonic acids and a phosphorus oxoacid. It derives from a 7-bromoadenine.'}"
+COc1ccc(Br)c(C(=O)N2CCc3ccccc32)c1N,CI,0,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione substituted by a 4-amino-3-bromo-5-methoxyanilino group at position 4. It is a metabolite of the drug bromfenac. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of quinazolines, a primary amino compound, a secondary amino compound and a member of bromobenzenes.'}"
+COc1cc2ccnc3c2c(c1OC)C(=O)C3=C(SC)SC,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine that is 10,11-dihydrodibenzo[b,f]thiazepine-5-carboxylic acid substituted by methoxy groups at positions 10 and 11. It is a metabolite of the drug methiothepin. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dibenzothiazepine, a dibenzothiazepine, an aromatic ether and a cyclic ketone.'}"
+c1ccc(-c2sc(-c3ccccc3)c3c2C(c2ccccc2)SC3c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpene consisting of 4,4a,5,6,7,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 6, 6a, 9 and 10a. It has a role as a plant metabolite. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.'}"
+O=C1CCCC(O)=C1SC1=C(O)CCCC1=O,CI,0,{'generated_text': 'The molecule is an alicyclic ketone that is cyclopentanone substituted at position 3 by a 2-carboxyethyl group. It is an alicyclic ketone and a dicarboxylic acid monoester.'}
+CC1c2[nH]c3ccccc3c2CCN1O,CI,0,{'generated_text': 'The molecule is a tertiary amine that is the N-methyl derivative of tetrahydropyridine. It has a role as a plant metabolite. It is a tertiary amine and a member of tetrahydropyridines. It derives from a tetrahydropyridine.'}
+COC(=O)c1sc(C(=O)OC)c2c1CS(=O)C2,CI,0,"{'generated_text': 'The molecule is a methyl ester derived from cyclosulfuric acid. It is a methyl ester, a sulfone and a cycloalkane. It derives from a cyclosulfuric acid.'}"
+COc1cc(O)c2c(c1)C(=O)C=C(Cl)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.'}"
+COc1cc2c(cc1OC)CCN=C2,CI,0,"{'generated_text': 'The molecule is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.'}"
+O=C1C2C3SC(c4cc5ccccc5cc43)C2C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S.'}"
+COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a methoxy group at position 4, methyl groups at positions 2 and 3 and a hydroxy group at position 9. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.'}"
+O=S1(=O)CC2C(C1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+N#CC1(Cc2ccccc2[N+](=O)[O-])c2ccccc2C2C(N1C(=O)c1ccccc1)C2(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a 1,3-dihydro-2,1-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,3-dihydro-2,1-benzodiazepinone and a member of monochlorobenzenes.'}"
+CCC(C)C(=O)OC1CCC2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C12,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.'}"
+COc1cc2c(cc1OC)C(Cc1cc(OCc3ccccc3)c(OC)cc1N)N(C)CC2,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an olefinic compound, a tertiary amino compound and a cyclic ketone. It derives from a (-)-annonaine.'}"
+COc1cc2c(cc1OC)C(Cc1ccc(OC)c(OC)c1Oc1ccccc1)N(C)CC2,CI,0,"{'generated_text': 'The molecule is an ether that is 2-(1H-indol-3-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(dimethylamino)propyl group. It has a role as a TRP channel blocker. It is a member of indoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).'}"
+COc1cc2c3c(c1OC)-c1cc4c(cc1CC3(C#N)N(C(=O)c1ccccc1)CC2)OCO4,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethoxy substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ether. It is a conjugate base of an alectinib(1+).'}"
+COc1cc2c3c(c1OC)C(=NOS(=O)(=O)c1ccc(C)cc1)CC3N(S(=O)(=O)c1ccc(C)cc1)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a methoxy group at position 3 and an isobutyl group at position 2. It is a member of isoxazoles, a sulfone and an aromatic ether.'}"
+C=CCC1C(=O)CC2(C)C(CC=C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.'}"
+O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.'}
+c1ccc(COc2ccc3[nH]c4c(ncc5[nH]c6ccccc6c54)c3c2)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid and an organic heterohexacyclic compound. It derives from a verruculogen.'}"
+COC(=O)Cc1cc(O)nc2c1C(=O)CCC2,CI,0,"{'generated_text': 'The molecule is an oxo carboxylic acid that is the methyl ester of 1,6-dihydro-7H-oxepino[2,3-b]pyran-6-carboxylic acid. It has a role as a metabolite. It is a member of oxolanes and an oxo carboxylic acid.'}"
+CC(C)(C)c1ccccc1NS(=O)(=O)c1ccccc1,CI,0,{'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 tert-butyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a tert-butylsulfamate.'}
+CC12CCC3C(CC=C4CC(O)CCC43C)C1CC(C#N)C(=O)N2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-cyanophenyl group and at position 3 by a methyl group. Used for the treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is a nitrile, an azaspiro compound, a member of pyrroles, a member of cyclopropanes and an organic heterotetracyclic compound. It is a conjugate base of a rucaparib(1+).'}"
+CC(=NNC(N)=S)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a thiolate anion resulting from the removal of a proton from the thiol group of thiamine hydroxide. It is a conjugate base of a thiamine hydroxide.'}
+COc1cc2c3c(c1OCc1ccccc1)NCCC3NCC2.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of acridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains an acridine(1+).'}"
+Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(C)oc6cc45)c3cc2o1,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heterohexacyclic compound, a polyketide, a cyclic ketal and a polyphenol.'}"
+CCn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O,CI,0,"{'generated_text': ""The molecule is an organic heterotricyclic compound that is 1H,10H-pyrido[4',3':4,5]pyrrolo[2,3-b]indole substituted by a methyl group at position 3 and an ethyl group at position 5. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organonitrogen heterocyclic compound and an indole alkaloid.""}"
+Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O,CI,0,"{'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 benzyl group at position 1 and by a chlorine at position 3. 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 pyrazolopyridine, a member of phenols and an organochlorine compound.'}"
+COc1cc2c(c3c1C=CCO3)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is diflorasone in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diflorasone.'}"
+COC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-5H-benzo[a]phenoxazin-5-one substituted at position 9 by a cyano group. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an organic heterotetracyclic compound, a nitrile, an aromatic ether, a cyclic ketone, an organonitrogen heterocyclic compound and a tertiary amino compound.'}"
+COC(=O)C=C(C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C,CI,0,"{'generated_text': ""The molecule is an alkaloid ester that is methyl alaninate substituted by a 2,2'-bi-1,3-dien-1-yl group at position 2 and a 2-(2,6-dimethoxyphenyl)ethyl group at position 3. Isolated from the leaves of Stellaria dichotoma var lanceolata, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an alkaloid ester, a methyl ester and a member of biphenyls. It derives from a methyl alaninate.""}"
+Nc1nc(N)c2nc(-c3ccco3)cnc2n1,CI,0,"{'generated_text': ""The molecule is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by a piperidin-1-yl group at position 4 (the 2R,3R stereoisomer). A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol.""}"
+O=C1CC(c2n[nH]c3ccccc23)C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,10-dihydro-4H-phenaleno[1,2-b]indole which is substituted at positions 1, 4, and 5 by methyl, oxo, and cyclohexyl groups, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ketone, a bridged compound and a tertiary carboxamide.'}"
+O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is 1,3-sulfonaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 2,6-dimethyl-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It is a sulfone, a member of pyrimidines, a sulfone and a member of pyrimidines.'}"
+CN(C)CCONC(=O)C12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is the N,N-dimethyl derivative of acetamide. It has a role as a hapten. It is a monocarboxylic acid amide and a tertiary amino compound. It derives from an acetamide.'}"
+CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CC=C3CC(O)CCC3(C)C12,CI,0,"{'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 cyclopropanes, a cyclic ketone, an enoate ester and a tetracyclic triterpenoid.'}"
+CCOC(=O)C1=C(C)CC2C(=O)OC(=O)C2C1(C)C,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclopropanes, a beta-diketone, an enol, an enone and an ethyl ester. It derives from a trinexapac.'}"
+N#CC1(Cc2ccc(N)cc2)c2ccccc2C=CN1C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-cyanophenyl, and methyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aromatic ketone and a nitrile.'}"
+O=C(C(O)c1cn(Cc2ccccc2)c2ccccc12)N1CCCCC1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 1, 2, 3, and 4 have been replaced by methyl, cyclohexyl, and p-isobutyl groups, respectively. It has a role as an antibacterial agent, an antiinfective agent, an environmental contaminant and a xenobiotic. It is a quinolone, a tertiary amino compound, a member of cyclohexanones and a tertiary alpha-hydroxy ketone.'}"
+CCOC(=O)Cc1nc(C(C#N)=Cc2ccco2)nc(O)c1C#N,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-2-[(2-hydroxyethyl)(methyl)amino]-1-oxopropan-2-yl-4-oxo-1,2-dihydropyridine-3-carboxylic acid with ethanol. It is an ethyl ester, a pyridinecarboxylate ester, a nitrile, a primary alcohol and a secondary amino compound.'}"
+COC1=CC(=O)C(=O)c2ccc(C)nc21,CI,0,"{'generated_text': 'The molecule is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether.'}"
+COC1=CC(=O)C(=O)c2c(C)ccnc21,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a methoxy group at position 4 and an oxo group at position 6. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a quinolinemonocarboxylic acid, an enol ether and a member of cyclopropanes.'}"
+COC1=C(C)C(=O)C(=O)c2cccnc21,CI,0,"{'generated_text': 'The molecule is an alpha-diketone that is ethane-1,2-dione substituted by a 3,4-dimethoxyphenyl group at position 1 and an oxo group at position 3. It has been isolated from the fungus Aspergillus oryzae. It has a role as an Aspergillus metabolite. It is an alpha-diketone, a member of oxolanes and a dimethoxybenzene.'}"
+COC1=C(C)C(=O)C(=O)c2ccc(C)nc21,CI,0,"{'generated_text': 'The molecule is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether.'}"
+COC1=C(C)C(=O)C(=O)c2c(C)ccnc21,CI,0,"{'generated_text': 'The molecule is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.'}"
+CCC1=C(OC)c2ncccc2C(=O)C1=O,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CCC1=C(OC)c2nc(C)ccc2C(=O)C1=O,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+Cc1ccnc2c1C(=O)C(=O)C=C2N1CCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.'}"
+Cc1ccc2c(n1)C(N(C)C)=CC(=O)C2=O,CI,0,"{'generated_text': 'The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a tertiary amino compound and an aromatic ketone.'}"
+Cc1ccnc2c1C(=O)C(=O)C=C2N(C)C,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,2,3,4,7,8-hexahydroquinoline having three carboxy groups at the 2-, 4- and 8-positions. It has a role as an antibacterial agent, an antimicrobial agent, an environmental contaminant, a xenobiotic and a drug allergen. It is a quinolinemonocarboxylic acid and a monocarboxylic acid.'}"
+CCN(CC)C1=CC(=O)C(=O)c2cccnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-(diethylamino)ethyl group. It has a role as a metabolite. It is a member of 1,2-benzoquinones, a tertiary amino compound, a tertiary amino compound and an aromatic ketone.'}"
+COc1ccc2nc3ccccc3c(NCCCCN(C)CCCl)c2c1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).'}
+O=C1c2ccccc2C(=O)C1(Cl)C1(Cl)C(=O)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic beta-diketone consisting of indane-1,3-dione having a 2-chlorophenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an organochlorine compound. It derives from a hydride of an indane.'}"
+C1=CC2CCC1CN2CCC1CNc2ccccc21,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a member of benzazepines and a tertiary amino compound. It is a conjugate base of a gevotroline(1+).'}"
+O=C(C(=O)N1CC2C=CC1CC2)c1c[nH]c2ccccc12,CI,0,{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(1-benzofuran-6-yl)cyclopropyl]carbamic acid. It is a member of caprolactams and a carbamate ester.'}
+COc1cc(O)c(C(=O)C2Cc3ccccc32)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+O=C1C=Cc2c(-c3ccccc3)oc3cccc1c23,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is an organic heterotricyclic compound, a member of phenols, an oxacycle and a cyclic acetal.'}"
+CC(=O)OC12C(C)=C(C)C(=O)N1c1ccccc1N2C(C)=O,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.'}"
+C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a carboxylic ester, an ether and an olefinic compound.'}"
+C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C1CC1CC(OC(C)=O)C(C)=C(C(OC(C)=O)C2OC(C)=O)C1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a carboxylic ester, an ether and an olefinic compound.'}"
+C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is a novel isomer of pyruvic acid. It has a role as a metabolite and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzamides, a member of phenols, an aromatic ether, a member of formamides, a member of benzamides and a secondary carboxamide.'}"
+C=C1C(OC(=O)C(OC(C)=O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C,CI,0,"{'generated_text': 'The molecule is a polyketide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ketone and a tertiary carboxamide.'}"
+C=C1C(OC(=O)CC(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(O)C12)C3(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles that is 3-ethenyl-6-methyl-2,4-dioxo-1,5-dihydropyrano[3,4-c]pyrrole-4,5-dione carrying four additional methyl substituents at positions 2, 2, 4 and 5. It is an acetate ester, a pyranopyrrole, a cyclic ketone and a tertiary amino compound.'}"
+CCCC[Sn]1(CCCC)OC(=O)c2ccc(N)cc2O1,CI,0,"{'generated_text': 'The molecule is a carbamate ester and an organotin compound. It has a role as a metabolite. It derives from a hydride of a 1,2,3-trimethyl-1-piperidinium.'}"
+CCCC[Sn]1(CCCC)OC(=O)c2cccc(OC)c2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a propyl group at position 2 and a pentyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a tertiary alcohol and a member of 1-benzofurans.'}"
+C=CCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a methyl group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.'}"
+c1ccc([Sn](Oc2cccc3cccnc23)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a trimethylsilyl group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.'}"
+COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)N(Cc1ccc([N+](=O)[O-])cc1)CC3,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3,4,5-tetrahydrocyclopenta[c]quinoline which is substituted by a nitro group at position 1 and by a methoxy group at position 7, the methyl group at position 2 and by a morpholin-4-yl group at position 7. It is an antibacterial agent isolated from the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antibacterial agent and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a C-nitro compound, a member of morpholines and an organonitrogen heterocyclic compound.'}"
+COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)=NCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-one substituted by a nitro group at position 6 and a methoxy group at position 7 (the 6R stereoisomer). It has a role as an animal metabolite. It is a member of beta-carbolines, a C-nitro compound and an aromatic ether.'}"
+C=CCOC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O)CCC23C)C1(C)C,CI,0,"{'generated_text': 'The molecule is a steroid acid ester that is methyl-5,6,7,8-tetrahydro-4H-dibenzo[b,e]oxol-2-one in which the hydrogens at position 6 are replaced by cyclopropyl, methyl, and 2-(p-ethoxyphenyl)-1-methylpropyl groups, respectively. It is a steroid acid ester, a member of cyclopropanes, a steroid acid ester and an ether.'}"
+COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)C(O)C2,CI,0,"{'generated_text': 'The molecule is an acetate ester, a cyclic ketone, an enone, a methyl ester and a cyclohexanone. It has a role as an anti-inflammatory drug.'}"
+COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=C(C)C(C)=O)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a molecule that is a macromolecule consisting of a malonamide core, each N of which carries a 2-(bis2-[(2-amino-2-oxoethyl)amino]-2-oxoethylamino)ethyl branch and with a 2-(2-methoxyethoxy)ethoxy substituent at C-2.'}"
+COc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(C(=O)CCl)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is the 4-chloro derivative of benalaxyl. It is a member of pyrimidones, a chlorocarboxylic acid, a cyclic ketone and an organochlorine compound. It derives from a benalaxyl.'}"
+CC(=O)OCC1OC(Nc2cc(=O)n(C)c(=O)[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the acetoxymethyl ester of (1,3,5-trimethyl-2-oxo-1,3,5-trihydro-1H-pyrazole-4-carboxylic acid) It is a carbamate ester, a member of pyrazoles, an oxazolidinone and a carbamate ester.'}"
+O=C1CC2C=C(S(=O)(=O)c3ccccc3)C1N(Cc1ccccc1)C2=O,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+CCC1=CC2CC(C(=O)OC)C1(N(C)C)C2=O,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the methyl ester of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+N#CC1(C#N)C=CC(=C2OCC3CCCN23)C=C1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-cyanopyrrol-4-yl group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of morpholines and a nitrile.'}
+Oc1nc2ccccc2c2c1CCO2,CI,0,"{'generated_text': 'The molecule is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a hydroxy group. A carcinogen and mutagen, it is found in several fruits and vegetables, including raspberries, strawberries and cranberries, and is found in several essential oils, notably that of sassafras. It has a role as a carcinogenic agent and a plant metabolite. It is a benzodioxine and a member of phenols.'}"
+COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(NC(C)=O)CC2,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a 3,5-dimethoxyphenyl group at position 1 (the 1R,5S stereoisomer). It is isolated from the marine sponge, Spongosorites sp. and exhibits antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as a metabolite, an antibacterial agent and an antimalarial. It is an epoxide, a cyclic ketone, an aromatic ether and a lactam.'}"
+CC1(CC(=O)O)C(=O)CCCC1=O,CI,0,{'generated_text': 'The molecule is a dioxo monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a methyl group at position 2 and a 3-oxobutyl group at position 3. It has a role as a metabolite. It is a dioxo monocarboxylic acid and a cyclic ketone. It derives from a cyclohexanecarboxylic acid.'}
+C=CCC1(C)CCCCC1(O)CS(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfoxide resulting from the formal oxidation of the sulfur atom of thiocyclam. It is a sulfoxide and a member of oxolanes. It derives from a thiocyclam.'}
+CC(=O)C1CC2=C(CCC1=O)CCC1(CC2)OCCO1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is cyclopentanone substituted by a 2-oxopropyl group at position 2 and a 1-hydroxyethyl group at position 5. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic, a platelet aggregation inhibitor and an antipyretic. It is a cyclopentanone, a member of cyclopentanones, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+COc1c(OC(C)=O)ccc(C=C2N=C(C)OC2=O)c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is 2-nitro-6-oxo-1,6-dihydropyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dimethyloxo-2,3-dihydropyridin-4-yl)ethenyl and methyl substituents at positions 4 and 6 respectively. It is a pyridopyrimidine, a nitro compound, an oxo monocarboxylic acid, a pyridopyrimidine and a ketone.'}"
+C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(O)C(=CCO)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dihydroxy monocarboxylic acid that is 5,6,7,8-tetrahydrophthalic acid substituted by methyl groups at positions 3 and 9, a hydroxy group at position 7 and a prenyl group at position 6. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.'}"
+Nc1nc(O)c2ncn(C3OC(CO)CC3F)c2n1,CM,1,"{'generated_text': 'The molecule is a member of the class of 1,3,5-triazinanes that is 1,3,5-triazinane in which the hydrogens at positions 2 and 4 have been replaced by 2-fluoroethyl and 4-fluoro-3-morpholin-4-yl groups, respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an antiviral agent. It is a member of 1,3,5-triazinanes, a member of morpholines, a member of monofluorobenzenes and an organofluorine compound.'}"
+COc1nc(N)c(NC2OC(CO)C(O)C(O)C2O)c(=O)n1C,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a chelator. It contains a dantrolene sodium (anhydrous).'}
+COc1cc2c3c(c1OC)C(=O)C=C3N(S(=O)(=O)c1ccc(C)cc1)CC2,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid.'}
+Cc1ccc(NC(=O)SCCC(=O)O)cc1,CI,0,{'generated_text': 'The molecule is a thioacetic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a thioacetic acid and a member of thiophenes. It derives from an acetic acid.'}
+N#CC1=C(c2ccccc2)OC2(N)OC(c3ccccc3)=C(C#N)C12C#N,CI,0,"{'generated_text': 'The molecule is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.'}"
+COc1ccc(OC)c2cc(C3(C)SCCCS3)ccc12,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a methoxy substituent at the 2-position and a 3-(4-methylthio)propyl substituent at the 10-position with undefined double bond stereochemistry. It has a role as a plant metabolite. It is a member of thioxanthenes, an aromatic ether and a thiocarbonyl compound.'}"
+CC1CCC(C(C)C)C(OC2OC(=O)CC2Sc2ccccc2)C1,CI,0,{'generated_text': 'The molecule is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by a double bond and a sulfanyl group respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.'}
+CC(=O)OC1CCC(C)=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)C1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 2-ethyl-6-methyl-4,9-dioxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a pyrethroid ester insecticide. It is an acetate ester, a member of cyclopropanes, a carboxylic ester and a member of octahydronaphthalenes. It derives from an acetic acid.'}"
+N#CC(NCCc1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine substituted by a benzyl 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.'}"
+N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 1-(1-cyclopropylethyl)-1H-benzimidazol-2-yl group. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of benzimidazoles and a tertiary amine.'}"
+N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2,CI,0,"{'generated_text': 'The molecule is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by a hydroxy group at position 18. It is a small molecule inhibitor of ALK and ROS1 kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of phenols, a nitrile and a cyclic ether.'}"
+COc1ccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dioxo-2,5-dihydro-1H-inden-4-yl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inducer. It is a nitrile, a member of indanes and a nitrile. It derives from a cyanamide.'}"
+COc1ccc2[nH]c3c(O)nncc3c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a fusion product between benzene and morpholine. The parent of the class of morpholines. It is a mancude organic heterotricyclic parent, a member of morpholines, an oxacycle and an organonitrogen heterocyclic compound.'}"
+Cn1ncc2c(Nc3ccc(Cl)cc3)c3ccccc3nc21,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a 2,4-dichlorophenyl group. It is a beta-lactam, an azabicycloalkane, an azabicycloalkane and a dichlorobenzene.'}"
+COC(CC1(OC)OC(=O)C=C1N)OC,CI,0,"{'generated_text': 'The molecule is an aminopyrimidine that is 4-aminopyrimidine-2,4-diamine in which the hydrogen at position 5 is substituted by a methoxy group. It is an aminopyrimidine, an aromatic ether, a secondary amino compound and an olefinic compound.'}"
+CCCC(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21,CI,0,"{'generated_text': 'The molecule is a butanoate ester that is the butyl ester of egonol. It has a role as an insect repellent. It is a butanoate ester, an epoxide and a tertiary alcohol. It derives from an egonol.'}"
+O=C1CCC(=O)Nc2ccccc2-c2ccccc2N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.'}"
+O=C1CCCCC(=O)Nc2ccccc2-c2ccccc2N1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazolidines 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 cyclic ketone. It derives from a phenylbutazone.'}
+CCC1(c2c(F)c(F)c(N)c(F)c2F)CCC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the amino group of 2-[3-methyl-5-oxo-5-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethylamine. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of triazoles, a member of monofluorobenzenes and a benzamide.'}"
+Cc1ccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)cc1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is the 2,3-dihydro derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.'}"
+COc1cccc(-c2cc(=O)c3cc(C)c(C)c(C(=O)O)c3o2)c1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is isochromene-7-carbaldehyde substituted by a hydroxy group at position 4 and oxo groups at positions 3 and 7. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a hydroxy monocarboxylic acid, a member of phenols and a cyclic ether.'}"
+OC(c1ccccn1)C1CNc2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.'}
+CC1=NOC(=O)C1N=Nc1ccc(Br)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by a methyl group at position 3 and a bromo group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of 1,2,4-triazines and an organobromine compound.'}"
+CCOc1ccc(N=Cc2ccnc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethoxy group at position 1 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an aromatic ether and a member of phenols.'}"
+O=C(C(=O)C(=O)C(=O)C1C(=O)c2ccccc2C1=O)C(=O)C(=O)C1C(=O)c2ccccc2C1=O,CI,0,"{'generated_text': ""The molecule is an oxo-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a carboxy group at position 2, a 1',5'-dihydroxycyclohexyl group at position 3, and a methyl group at position 6. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits potent antibacterial and antifungal activity against the pathogenic fungal strain Candida albicans. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a member of phenols, a cyclic ketone, an oxo-1,4-naphthoquinone and a quinolone antibiotic.""}"
+O=S(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of thioanisole. It is a sulfone and a member of pyrans.'}
+CCCCC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)C(=O)C(C)C,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide.'}"
+Cc1ccc(C)c(NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,4-dihydropyrrolidine-2,5-dione which is substituted at positions 3 and 6 by tetrahydrofuran-2-yl and nitro groups, respectively. It is a nitrofuran antibiotic, used for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug, an antiinfective agent, an antibacterial drug and an antifungal drug. It is a member of pyrrolidines, a C-nitro compound, a hydrazone, a member of oxolanes and a nitrofuran antibiotic.'}"
+Cc1cccc(C)c1NC(=O)CCC(=O)NC(=N)NC#N,CI,0,{'generated_text': 'The molecule is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate base of a N-(cyanomethyl)glycinium.'}
+COc1ccc(OC)c(NC(=O)CCCC(CC(=O)c2ccc(O)c(OC)c2)=NNc2ccc([N+](=O)[O-])cc2)c1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-amino-5-methoxy-2-oxoethyl)-4-hydroxy-2-methoxybenzoic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic cation and a dicarboxylic acid monoamide. It derives from a glutaric acid.'}
+C(=Cc1cc(CCc2nc3ccccc3[nH]2)n[nH]1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,3,4-tetrazole substituted at position 1 by a trimethylamino group and at position 6 by a cyclohexyl group. It has a role as an antidepressant. It is a member of tetrazoles, a tertiary amino compound and an aromatic amine.'}"
+N#CC(C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1cc2ccccc2cc1O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-(2,6-dihydroxycyclohexyl)-N-(2-nitrophenyl)acetamide in which the amide nitrogen is replaced by a 4-hydroxy-3-(4-nitrophenyl)butyl group. It is a C-nitro compound, a member of phenols, a secondary alcohol, a tertiary alcohol and a member of cyclohexanols.'}"
+COc1cc2c(cc1C)[n+](=O)[c-](C)[c-](C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(Cl)c1C)[n+]2=O.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a Celestin blue B(1+).'}"
+Cc1c(C(=O)CC(=O)C(=O)Nc2cc(Cl)ccc2Cl)[n+]([O-])c2ccccc2[n+]1[O-],CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at positions 2, 3, and 4 are replaced by chlorines. It is a cyclic ketone, a diol, a nitro compound and an organic cation.'}"
+CCOc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1,CI,0,{'generated_text': 'The molecule is a pyridinium ion obtained by selective protonation at position 4 on the pyridine ring of oxidized pyridine. It is a conjugate base of an oxidized pyridine.'}
+COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(N)=O)ccc1O,CI,0,{'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).'}
+CCCC(=NNC(=O)C(N)=O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide.'}"
+COc1cc(C(=O)CC(CCCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)c2cc3ccccc3cc2O)ccc1O,CI,0,"{'generated_text': 'The molecule is an N-acylglutamine that is glutamine in which one of the amino hydrogens is replaced by a 2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)hexanoyl group. It is a N-acylglutamine, a member of phenols, a primary alcohol, a secondary alcohol and a non-proteinogenic alpha-amino acid. It derives from a glutamine.'}"
+COc1ccc2c(-c3cc4ccccc4o3)cc(=O)oc2c1,CI,0,{'generated_text': 'The molecule is a member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has a role as a metabolite. It derives from a methoxsalen. It is a conjugate acid of a 5-hydroxyxanthotoxin(1-).'}
+Cc1cccc2c1CCC21OC(=O)c2c1cc(F)c1ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is cyclopentane-1,3-dione substituted at position 2 by a 3-(cyclopropylmethoxy)propyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclopentanones, an ether and an organofluorine compound.'}"
+COc1cccc2c1C(c1ccc3ccccc3c1)OC2=O,CI,0,{'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.'}
+COc1cccc2ccc3c(c12)C(O)OC31CCc2c(C)cccc21,CI,0,"{'generated_text': 'The molecule is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a methoxy group. It is a chromanol, an aromatic ether and a delta-lactone.'}"
+CCOC(=O)NC(=O)c1cn(CCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.'}
+O=[N+]([O-])C12C3C4C1C1CC4C4([N+](=O)[O-])C3CC2C14[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.'}"
+CC1=NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)O1,CI,0,{'generated_text': 'The molecule is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-nitropyridine-3-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-nitropyridine-3-carboxylic acid.'}
+NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1C(=O)Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by N-(p-chlorophenyl)carboxamide, 3,5-dichloro-4-methylphenyl, and methyl groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridazinone, a member of monochlorobenzenes, a member of cyclopropanes and a secondary carboxamide.'}"
+NN=C1C(=O)N(C2CCCCCC2)C(=O)C1C(=O)NC1CCCCCC1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is 1,5-dihydro-4H-pyrrolo[2,3-b]pyridine-3,4-dione substituted by a cyclohexyl group at position 5, a cyclohexyl group at position 4 and a methyl group at position 2. It is isolated from the fungus, Penicillium sp. It has a role as an antibacterial agent, an antimicrobial agent and a Penicillium metabolite. It is a pyrrolidinone, a ring assembly and a member of cyclohexanones.'}"
+Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)C1=NNC(N)=S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a (2-chloro-4-oxopyridin-1(2H)-yl)methyl group at position 3. It is a member of pyrroles, a member of monochlorobenzenes, a tertiary carboxamide and an organosulfur compound.'}"
+Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)cc3)C(=O)C2=NNC(N)=S)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an organosulfur compound.'}"
+CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1O,CI,0,{'generated_text': 'The molecule is a member of the class of coumarins that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorochrome.'}
+Cc1ccc(S(=O)(=O)O)cc1.Cc1cccc(C=NNC(=N)NO)n1,CI,0,{'generated_text': 'The molecule is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.'}
+CC12Cc3conc3C(O)=C1CCC1C2CCC2(C)C(O)CCC12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a hydroxy group and at positions 3 and 8 by methyl groups. It has a role as a metabolite. It is a cyclic ketone, a member of phenols and an organic heterotricyclic compound.'}"
+CCn1c(C)nc([N+](=O)[O-])c1Sc1ncc[nH]1,CI,0,"{'generated_text': 'The molecule is an N-sulfonylalkane-alpha,omega-diamine that is the N-(4-methylpiperazin-1-yl) derivative of alanine. It has a role as an antiparasitic agent and a cholinergic drug. It is a N-sulfonylalkane-alpha,omega-diamine and a C-nitro compound.'}"
+Cn1cnc([N+](=O)[O-])c1Sc1nnnn1-c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylamino group. It is a member of imidazoles and a C-nitro compound.'}
+COC(=O)c1ccc(NC=C(C#N)c2ccsc2)cc1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of thiophene-3-carboxylic acid with methanol. It has a role as a metabolite. It is a methyl ester and a nitrile. It derives from a thiophene-3-carboxylic acid.'}
+N=C1NC2=C(CCCC2)C(c2cccs2)S1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a methylthio group and at position 6 by a p-(methylsulfanyl)phenyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.'}"
+CC1C(O)=C(O)c2ccccc2N1O,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a hydroxy group. It is a member of cyclopentanones and a cyclic ketone.'}
+C[C-]1C(=O)C(=O)c2ccccc2[N+]1=O,CI,0,{'generated_text': 'The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.'}
+COc1cc2c(cc1OC(=O)CC(C)O)C1C(OC2=O)C(OC(C)=O)C=C2CCN(C)C21,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.'}"
+Oc1cc(O)c(Oc2cccc(O)c2O)c(O)c1,CI,0,"{'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.'}"
+Clc1ccc(C(n2cc(Br)cn2)n2cc(Br)cn2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole in which the hydrogens at positions 3 and 6 are replaced by bromines. It has a role as a mutagen. It is a member of tetrazoles and an organobromine compound. It derives from a hydride of a 1,2,4-tetrazole.'}"
+O=C(O)c1ccc(O)c(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).'}
+N#Cc1c2c(c(N=[N+]=[N-])n3c1nc1ccccc13)CCCC2,CI,0,"{'generated_text': ""The molecule is a pyrrolopyrimidine that is 2,2',2'',2'''-(pyrrolo[1,2-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by a cyclohexyl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent.""}"
+c1ccc2c3c([nH]c2c1)C1C2CCCCN2C(c2ccncc2)N1CC3,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,5,6,7,8-octahydropyrrolo[2,3-b]quinolin-3-ol which is substituted at positions 1, 4, and 8 by methyl, oxo, and cyclohexyl groups, respectively. It is a pyrroloquinoline and a cyclohexylalkanol.'}"
+O=C1[OH+][Co-4]23(NCCN2)([OH+]C1=O)[OH+]C(=O)C(=O)[OH+]3.[K+],CI,0,{'generated_text': 'The molecule is a potassium salt that is the dipotassium salt of clavulanate. It has a role as a potassium channel blocker. It contains a clavulanate(1-).'}
+N.N[Co-4](N)([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])[OH+][N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a zwitterion that is derived from heparosan D-glutamine by deprotonation of the  two OH groups of the nitrate ester linkage and protonation of the guanidino and secondary amino groups. It is a tautomer of a heparosan D-glutamine.'}
+COc1ccc(C(CC(=O)O)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a dihydroxy monocarboxylic acid that consists of hexanoic acid substituted by a hydroxy group at position 3 and a methoxy group at position 4. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxy monocarboxylic acid and a metabolite of dopamine. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxyphenylpropanoate.'}
+O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is phenylhydrazine in which the hydrogens at positions 1 and 4 are replaced by nitro groups. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a C-nitro compound and a member of phenylhydrazines.'}"
+O=[N+]([O-])c1ccc(C2=Nc3ccccc3S(=O)C(c3ccccc3)C2)cc1,CI,0,"{'generated_text': ""The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.""}"
+O=S1c2ccccc2NC(c2ccc3ccccc3c2)CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-naphthalen-1-yl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of naphthalenes.'}"
+COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.[NaH],CA,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 8-(2-sulfo-4-[(4-sulfophenyl)diazenyl]cyclohexa-2,5-dien-1-ylidenemethylene)bis[(4,1-phenylene)azanediyl]di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or commercial shark cartilage chondroitin laying techniques (aniline WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains an 8-(2-sulfo-4-[(4-sulfonatophenyl)diazenyl]cyclohexa-2,5-dien-1-ylidenemethylene)bis[(4-sulfonatophenyl)diazenyl]cyclohexa-2,5-dien-1-ylidenemethylene)bis(4-).""}"
+CN1CNC2C(=O)CCC2c2ccccc21,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is the N-methyl derivative of 5,6,7,8-tetrahydro-1H-isoindole. It has a role as a metabolite. It is an azabicycloalkane and a tertiary amino compound.'}"
+COc1cc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by 3-methoxy-4-(trifluoromethyl)phenyl and 2-methoxypropan-2-yl groups respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, an aromatic ether, a tertiary amino compound and a member of morpholines.'}"
+COc1cc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by 3-methoxy-4-(trifluoromethyl)phenyl and 2-methoxypropan-2-yl groups respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, an aromatic ether, a tertiary amino compound and a member of morpholines.'}"
+COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-difluoro-4-methoxyphenyl group at position 1, a methoxy group at position 3, and a cyclopropyl group at position 5. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant, an ecdysone, an organofluorine insecticide and an agrochemical. It is a member of pyrazoles, a member of cyclopropanes, an aromatic ether, a tertiary alcohol and a member of cyclopropanes.'}"
+COc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-methoxyphenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of benzenes.'}"
+O=C1C(=Cc2ccccn2)c2ccccc2N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is a cyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.'}"
+COc1ccc2c(c1O)C1=CC(=O)CCC13CCN(C)C3C2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is 6,7-dihydrocyclopenta[c]pyran-1-one carrying additional hydroxy and methoxy substituents at positions 4 and 1 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclopentanones, a tertiary amino compound, a lactam and a member of phenols.'}"
+CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1,6-dihydropyridazin-3(2H)-one which is substituted at position 6 by a p-chlorophenyl group and at position 4 by a methyl group. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a pyridazinone and a member of monochlorobenzenes.'}"
+Cc1ccccc1-n1c(C)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an oxo substituent at position 2. It has a role as a mouse metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.'}"
+O=C(CC(=O)Nc1ccccc1)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a benzohydrazide.'}
+O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a phenyl group at position 1 and by oxo groups at positions 3, 11, and 15. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a cyclohexenecarboxylic acid.'}"
+O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted by a carboxymethyl group at position 2 and a 2-methyl-4-oxohept-2-en-6-yl group at position 5. It is a cyclohexanone and an enone.'}"
+c1ccc(C2(c3ccccc3)SCCCS2)cc1,CI,0,{'generated_text': 'The molecule is a thio-fatty acid that is thiolane substituted by a methyl group at position 4 and a prop-1-en-2-yl group at position 2. It has a role as a flavouring agent. It is a thio fatty acid and a member of octahydronaphthalenes.'}
+CC(=O)NC(=O)C(C(C)=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a racemate composed of equimolar amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist and an anti-ulcer drug. It contains a (R)-proglumide and a (S)-proglumide.'}"
+O=C(NC(=O)c1ccccc1)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-phenylethyl group at position 1. It is a member of pyrroles and a member of benzenes.'}"
+CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2)nc(NC#N)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-2-(methylamino)butyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a methyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes and a member of phenylureas.'}"
+Oc1ccc(C2Oc3cc(O)cc(C4c5c(cc(O)cc5C5C(c6ccc(O)cc6)OC(c6ccc(O)cc6)C5c5cc(O)cc(O)c5)OC4c4ccc(O)cc4)c3C2c2cc(O)cc(O)c2)cc1,CM,1,"{'generated_text': 'The molecule is a cyclic hemiketal isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a cyclic hemiketal, an organic heterohexacyclic compound and a heme.'}"
+Cc1cc(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])c(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])cc1C,CI,0,{'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.'}
+O=S(=O)(C=Cc1ccc(F)cc1)Cc1ccc(CS(=O)(=O)C=Cc2ccc(F)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by fluorine. It has a role as a fluorochrome and a photosensitizing agent. It is a sulfone and a bis(trifluoromethyl)benzene.'}
+C=CCCC12CCCC(=O)C1Sc1ccccc12,CI,0,{'generated_text': 'The molecule is a sulfoxide resulting from the formal oxidation of the sulfur atom of thiocyclam. It is a sulfoxide and a member of tetralins. It derives from a thiocyclam.'}
+O=C1CCCCCCCCCCOC(=O)CCCCCCCCCCO1,CI,0,{'generated_text': 'The molecule is a tetradecanoate ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol.'}
+O=P(c1ccccc1)(c1ccccc1)C1CC=C2CCCCCC2C1,CI,0,"{'generated_text': 'The molecule is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterobicyclic parent, a polycyclic heteroarene and a member of acridines.'}"
+S=C1OC2CCCCC2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by a dodecyl group. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1,3-benzoxazoles, an olefinic compound and a member of phenols.'}"
+Cc1c(C(=O)Nc2ccc(Cl)cc2)nc(N)nc1-c1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of benzenes and a monocarboxylic acid amide. It derives from an amiloride.'}"
+O=C(CO)CC(=O)C(=O)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.'}
+CCCCN(CCCC)C(=O)C(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary carboxamide that is N-propylpiperidine in which a hydrogen attached to the nitrogen atom is replaced by a tetrahydropyridine group. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a monocarboxylic acid amide, a tertiary carboxamide and a member of piperidines.'}"
+N=C1NN(c2ccccc2)C(=O)C1C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1,CI,0,{'generated_text': 'The molecule is a tripeptide that consists of glycine having a trifluoromethyl group at the 6-position. It has a role as a metabolite. It is a tripeptide and a member of pyrazoles.'}
+O=C(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-nitrophenyl) substituent. It is a dicarboxylic acid amide and a C-nitro compound. It derives from a 6-aminohexanoic acid.'}
+Cc1cccc(C)c1NC(=O)C(=O)C1C(=N)NN(c2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 1 and by a [(4-methylphenyl)carbamoyl]amino group at position 3. It is a member of pyrazolidines, a tertiary carboxamide and a member of benzenes.'}"
+COc1ccc(C(=O)C(C(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is anthranilic acid in which the carboxy group has undergone condensation with the amino group of 5-(2,6-dimethylmorpholin-4-yl)-2-methoxyacetic acid. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of morpholines, a monocarboxylic acid amide, an aromatic ether, a tertiary amino compound and a member of benzamides. It derives from an anthranilic acid.'}"
+COc1ccc2cc1-c1cc(ccc1O)CC1NCCc3cc4c(cc31)Oc1c(c(OC)c(OC)c3c1C(C2)N(C)CC3)O4,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying additional hydroxy and methoxy substituents at positions 2, 8 and 9 respectively. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a tertiary amino compound.'}"
+O=C(CCCCCCCCCCc1ccccc1)c1c(O)cccc1O,CI,0,"{'generated_text': 'The molecule is an epoxide resulting from the formal epoxidation of the double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It is an epoxide and an oxodocosapentaenoic acid. It derives from a docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a docosa-4,7,10,13,16,19-hexaenoate.'}"
+Oc1ccccc1-c1cnnc(-c2ccccc2O)c1,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.'}"
+CC(=O)n1nnc2ccc([N+](=O)[O-])cc21,CI,0,{'generated_text': 'The molecule is an N-acylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by an acetyl group. It has a role as a metabolite.'}
+CC(=O)ON=C(C)c1ccccc1O,CI,0,{'generated_text': 'The molecule is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.'}
+N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-chloroethyl, and oxo groups, respectively. It is an active metabolite of clozapine. It has a role as an antibacterial agent, an antineoplastic agent, a sedative and a drug metabolite. It is a pyrazolopyridine, a member of monochlorobenzenes, a member of oxolanes and a member of phenylureas.'}"
+CCc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2-chloroethyl)-2-methylaniline. It is a nitrile, a member of monochlorobenzenes and a monocarboxylic acid amide.'}"
+NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1cccc(Cl)c1,CI,0,{'generated_text': 'The molecule is a tripeptide that consists of N-(p-chlorophenyl)glycyl-L-arginine in which the amino group on the glycine portion has been substituted by a cyclohexyl group. It is a tripeptide and a member of monochlorobenzenes.'}
+Cc1ccc(NC(=O)CCCC(CC(=O)c2ccc(Br)cc2)=NNC(=O)CC#N)cc1,CI,0,"{'generated_text': 'The molecule is a fatty amide resulting from the formal condensation of the carboxy group of 6-bromo-3-[(2-cyanoethyl)amino]hexanoic acid with the amino group of p-bromoaniline. It is a fatty amide, an organobromine compound, a member of pyrroles and a nitrile.'}"
+NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a tripeptide that consists of N-(3-chloropyridin-2-yl)prolyl-L-lysine in which the nitrogen of the lysine has been acylated by a 3-carbamoylpyridin-2-yl group. It is a tripeptide, a member of ureas, a monocarboxylic acid amide and a member of pyridines.'}"
+CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C(C#N)C#N,CI,0,"{'generated_text': 'The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-cyanophenyl group and at position 8 by a dimethylamino group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of guanidines, a member of cyclopropanes and a tertiary amino compound.'}"
+COc1c(Br)cc(C(=O)c2cc(Br)c(OC)c(C(=O)O)c2)cc1C(=O)O.N,CI,0,"{'generated_text': 'The molecule is an organobromine compound comprising two carboxy groups ortho- to each other. It is a monocarboxylic acid, an organobromine compound and a hydroxy monocarboxylic acid.'}"
+Cl.N=C(Nc1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of emedastine . It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of an emedastine.'}
+O=C1C(=Cc2ccc(Br)cc2)CCCC1=Cc1ccc(Br)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of bromobenzenes that is bromobenzene substituted by a butyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of benzenes.'}
+BrCC[N+]12CCCN1CCC2.[Br-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of ethyl bromide. It is a quaternary ammonium salt and an organic bromide salt.'}
+Cc1nc2ccccc2c(=O)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a methyl group. It is used (particularly as its ethyl ester, known as isophthalimide-methyl, as a plasticiser, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a plasticiser. It is a member of phthalimides and a member of benzenes.'}"
+CC(=O)N1CCN(C=S)CC1,CI,0,"{'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 thioxo and acetyl groups. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of thioxazoles. It derives from an acetamide.'}"
+O=[PH](O)c1ccccn1,CI,0,"{'generated_text': 'The molecule is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide.'}"
+O=[PH](O)c1ccsc1,CI,0,{'generated_text': 'The molecule is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of thiomorpholines. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a thiomorpholine phosphate(1-).'}
+NNC(=O)C(NC(=O)c1ccccc1)=C(N)c1cccc([N+](=O)[O-])c1,CI,0,{'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.'}
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by (5-carboxy-4-methylthiazol-2-yl)amino and sulfamoyl groups respectively. It is an inhibitor of various glutamine-utilising enzymes. It has a role as a bacterial metabolite, an analgesic, an antibacterial agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a member of pyrazines, a sulfonamide, a member of thiadiazoles, an aminopyridine and a sulfonamide antibiotic.'}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by (5-carboxy-4-chloro-1H-indol-3-yl)amino and sulfo groups respectively. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazines, a member of indoles, a member of monochlorobenzenes, a sulfonamide and a secondary carboxamide.""}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccc(Cl)cc4nc23)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by (5-chloro-1,3-dioxolan-2-yl)amino and sulfamoyl groups respectively. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazines, an arenesulfonamide, a member of monochlorobenzenes, a sulfonamide and a secondary carboxamide.""}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)n1,CI,0,"{'generated_text': 'The molecule is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propenamido group at the 3-position and a 2-amino-2-sulfophenyl group at the 5-position. It has a role as a vasoconstrictor agent and an anti-inflammatory drug. It is a pyrazolo[4,3-d]pyrimidin-7-one and a sulfonamide.'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is an amide obtained by the formal condensation of hexahydropyrrolo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-amino-5-chloro-N,N-dimethylpyrrolidin-2-amine. It is a member of pyrrolopyridines, a sulfonamide, a tertiary amino compound, a primary amino compound and a member of monochlorobenzenes.'}"
+CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(O)C1O,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 4-hydroxy-6-methyl-2,3-dioxo-1,4-dihydropyridine-3-carboxylic acid in which the hydrogen at position 6 is replaced by a dodecyloxy group. A prodrug for ac-dodecanoic acid, it is used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a bronchodilator agent, an anti-asthmatic drug and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of pyridines, an organofluorine compound, a carboxylic ester and a pyridone.'}"
+CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 1,3-dihydroxy-2-naphthoic acid. It is an aromatic ether, a carboxylic ester, a member of naphthalenes and a hydroxy-1,4-naphthoquinone. It derives from a 1,3-dihydroxy-2-naphthoic acid and an octanoic acid.'}"
+CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(OC(=O)CCCCCCCCCCCCC)C1O,CI,0,"{'generated_text': 'The molecule is a fluorophosphate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-amino-3-(2-hydroxytetradecanoyl)propanol. It is a tetradecanoate ester, a fluorophosphate ester and a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine. It derives from a 2-amino-3-(2-hydroxytetradecanoyl)propanol.'}"
+CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCC)C1O,CI,0,"{'generated_text': ""The molecule is a 1,2-diacyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol)(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol), obtained by deprotonation of the phosphate group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol).""}"
+CCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCCCC)C1O,CI,0,"{'generated_text': ""The molecule is a 1,2-diacyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol)(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol), obtained by deprotonation of the phosphate group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol).""}"
+CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)OCc2ccccc2)C(OC(=O)CCCCCCCCCCC)C1O,CI,0,"{'generated_text': ""The molecule is a 1,2-diacyl-sn-glycero-3-phospho-1'-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.""}"
+Cc1cc(O)c2c(c1)C(C13Cc4cc(O)c5c(c4C1C=CC(O)C3O)C(=O)c1c(O)ccc(O)c1C5=O)OC2=O,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is fluorescein bearing four hydroxy substituents at positions 2', 4', 5' and 7'. It has a role as a fluorochrome. It is an organic heteropentacyclic compound, a cyclic ketone, a polyphenol, a xanthene dye and a member of phenols. It derives from a fluorescein.""}"
+CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(N)=O)C(C)O,CI,0,{'generated_text': 'The molecule is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).'}
+COc1cc(-c2nn3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc3s2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-dimethoxyphenyl)(methoxymethyl)amino and (m-chlorophenyl)nitrilo groups respectively. A potent inhibitor of midasin which is an essential protein for eukaryotic nuclear DNA replication. It has a role as an EC 2.7.11.24 (midasin) inhibitor. It is a pyrimidopyridazine, a dicarboximide, an aromatic ether, a member of monochlorobenzenes, an olefinic compound, a biaryl, an aromatic ketone and a tertiary amino compound.'}"
+C#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#C)c3)C(=O)C42)c1,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is 3,4,5,6,7,8-hexahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-butyl-2-oxo-1,2,3,4,6,7,8,8-hexahydropyrrolo[1,2-a]pyrazin-3-yl group. It is a dicarboximide, a pyrrolopyrazine, a terminal acetylenic compound, a member of pyrroles and a cyclic ketone.'}"
+CC1Nc2ccccc2NC1C=C(C#N)C#N,CI,0,{'generated_text': 'The molecule is a member of the class of cyanopyridines that is 6-hydroxy-2-methylindole in which the hydrogen at position 3 has been replaced by a cyano group. It has a role as an antineoplastic agent and a bacterial xenobiotic metabolite. It is a cyanopyridine and a nitrile.'}
+O=C1C=CC2OC(c3ccccc3)C(O)C2O1,CI,0,"{'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.'}"
+O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(F)cc1)C1C(=O)N(c2ccc(F)cc2)C(=O)C31,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)phenyl group and at position 6 by a trifluoromethyl group. It is an inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a pyrazolopyridine, a member of benzodioxoles, an organofluorine compound, a tertiary carboxamide and a member of benzodioxoles.'}"
+CC(C)=CC1(C)C(=NO)C(C)(CC(C)C)C(=O)N1O,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.'}"
+CC1=Nc2ccccc2C12C(c1ccccc1)C(c1ccccc1)C(=O)N1c3ccccc3CC12,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,4,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrazino[2,3-g]pyrrolo[1,2-a]pyrimidine-6,9(8H)-dione substituted by a methyl group at position 6 and a propan-2-ylidene group at position 3. It has a role as a dopaminergic antagonist, an antiemetic and an antipsychotic agent. It is an azaspiro compound, a member of pyrrolidines, a N-acylpyrrolidine and a tertiary carboxamide.'}"
+Cc1ccc([N+]2=C[NH+](c3ccc(C)cc3)[Rh-4]345(O)[O+]=C(C(F)(F)F)[OH+][Rh-4]23(O)([OH+]C(C(F)(F)F)=[O+]4)[N+](c2ccc(C)cc2)=C[NH+]5c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the two tertiary amino functions of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.'}
+[O+]#C[Mo+2]12345(C#[O+])(C6=C1[C-]2C3=C64)[N+]1=Nc2ccccc2[NH+]15,CI,0,"{'generated_text': ""The molecule is an organic cation obtained by protonation of the four amino groups of 6,6'-dimethyl-5,6'-dihydro-4H-chromen-4-one. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6,6'-dimethyl-5,6'-dihydro-4H-chromen-4-one.""}"
+NC1=c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2=NS(=O)(O)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole in which one of the hydrogens at position 2 has been replaced by a sulfamoyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound and a sulfonamide.'}"
+COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)C(N)=NS(=O)(O)=N3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a (2-methoxy-4-oxo-1,3-dihydro-2H-imidazol-2-yl)methyl group. It has a role as a Mycoplasma genitalium metabolite. It is an azabicycloalkane, a member of imidazoles, an ether and an imidazole fungicide.'}"
+O=S1(=O)[OH+][Zn-4]2(O)(O)([O+]=C3N=CNc4ncn2c43)[OH+]1,CI,0,"{'generated_text': ""The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of inorganic nitrate. It is an acyclic mixed acid anhydride and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an inorganic nitrate(2-).""}"
+CCCCOP(=O)(OCCCC)N1CCCC1C(=O)O,CI,0,{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a butyl group. It derives from a phosphonic acid.'}
+C[Si](C)(C)C=CCCNC(C#N)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by methyl groups. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a sulfonamide, a tertiary amino compound and a nitrile. It derives from a sulfonamide.'}"
+CC1=C(C2CC(C)CC(OCOCc3ccccc3)O2)C(C)(C)CCC1,CI,0,"{'generated_text': 'The molecule is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxy-3-(3-methylbutyl)phenyl group at position 1 and a 2-methylpropyl group at position 5. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance. It is a member of phenols and an olefinic compound.'}"
+COc1ccc2c(c1)CCC1CC3CC21C=CC3=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-oxopropyl group. It has a role as an estrogen receptor antagonist, an antineoplastic agent and a metabolite. It is a member of cyclopropanes, a cyclic ketone and an ether.'}"
+O=C1OC(c2ccccc2)=C2CCC3CCCCN1C23,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an ethyl substituent at position 3 and two methyl substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-phenyl-1-(1-phenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+O=S1C=C(C2=COCCC2)OC1,CI,0,"{'generated_text': 'The molecule is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound.'}"
+O=C1C2CC=C3CCS(=O)C3C2C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-cyclohexyl-1H-indole-2-carboxylic acid with the nitrogen of the cyclohexyl group of 1-benzothiophene-2-carboxylic acid. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of indoles, an organosulfonamide and a tertiary carboxamide.'}"
+Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N,CI,0,"{'generated_text': 'The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the carboxy group of 6-aminohexanoic acid with the primary amino group of 3-amino-N-(7-chloro-2,1,3-trimethylindan-1-yl)-6-aminohexane-1,2,3-triol. It is an acyclic mixed acid anhydride, an organochlorine compound, a primary amino compound and a member of triazoles. It derives from a 6-aminohexanoic acid.'}"
+[O+]#C[Mo]12(C#[O+])(C#[O+])[PH](CCP(c3ccccc3)c3ccccc3)(c3ccccc3)CC[PH]1(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phosphinate salt having phosphinoterol(1+) as the counterion. It has a role as a hapten. It is a phosphinic ester and a phosphininium salt. It contains a phosphinoterol(1+).'}
+O=C1C2C(C(=O)N1Cc1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 5,10-dihydro-11H-[1,4]diazepino[4,5-c]pyrrole-1,3,5,7(2H,6H)-tetrone substituted by a cyclohexyl group at position 11. It has a role as an anticonvulsant, an anxiolytic drug, an apoptosis inducer, a central nervous system depressant, a human metabolite and a mouse metabolite. It is an organic heterobicyclic compound, a lactam and an organonitrogen heterocyclic compound.'}"
+O=C([OH+][Mn+](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+])C(F)(F)C(F)(F)F,CI,0,{'generated_text': 'The molecule is an iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.'}
+O=C1CC(=Cc2ccc(C=C3CC(=O)N(c4cccc(Br)c4)C3=O)cc2)C(=O)N1c1cccc(Br)c1,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxamide obtained by formal condensation of the carboxy group of aristolochic acid with the amino group of 1-(4-bromophenyl)-5-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (the S enantiomer). It is a cyclohexenecarboxamide, an organobromine compound, a member of isoquinolines and a cyclohexenecarboxamide. It derives from an aristolochic acid.'}"
+O=C1CCC(=O)N2CCCCN12,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is pyrrolo[1,2-a]pyrimidine which is substituted by a methylenedioxy group at position 4 and by a pyrrolidin-1-yl group at position 5. It is a pyrrolopyrimidine, an organic heterobicyclic compound and an oxacycle.'}"
+OCC[N+]12CCCN1CCC2.[Br-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of ethyl 4-bromo-1,1-diazepane. It is a quaternary ammonium salt and an organic bromide salt. It contains an ethyl 4-bromo-1,1-diazepane.'}"
+O=C1NN(c2ccccc2)C2CCCCC12,CI,0,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.'}
+COC(=O)N(CC1C=CCCC1)c1ccccc1I,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a prop-2-en-1-yl group at position 1 and iodo groups at positions 4 and 5. It is commonly used as a post-emergence herbicide for the control of annual weeds in cereal crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a carbamate ester and an organoiodine compound.'}"
+CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1(OS(=O)(=O)C(F)(F)F)C1C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 3,5,6-trimethyl-2-oxo-4-(trifluoromethyl)-7-methyloxetan-2-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of benzamides, an organosilicon compound, a cyclic ketone, a dioxolane, a cyclic ketone, an olefinic compound, an organosulfur heterocyclic compound and a thioester.'}"
+CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by cyclopropyl, 3,5-dimethylsilyl and 1,2,4-trimethylpent-3-en-1-yl groups.'}"
+O=[N+]([N-][O-])C1CCCCC1=[N+]1CCOCC1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is N-methylpyridinium having a hydroxy substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+CC1=NN(c2ccccc2)C(=O)C12C(c1ccccc1)C2(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trimethylsulfanyl and 1,2,4-triazol-1-yl groups. It is a nitrile, a member of triazoles and a nitrile. It derives from an acetonitrile.'}"
+Cc1ccc(C)c(NC(=O)CC2SC(Nc3ccccc3Cl)=NC2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dichlorophenyl and 1-oxo-2-phenylethyl groups respectively. It has a role as a luciferin and an animal metabolite. It is a member of thiadiazoles, a dichlorobenzene and a member of oxolanes.'}"
+Cc1c(Cl)cccc1NC(=O)CC1Sc2ccccc2NC1=O,CI,0,"{'generated_text': 'The molecule is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the amino group of 5-chloro-2-methylaniline and in which the nitrogen of the resulting carboxamide has undergone formal condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)cyclopropanecarboxamide (the corresponding carboxamide, CHEBI:8673). It is a selective, non-steroidal anti-inflammatory drug, used particularly in the treatment of ostoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a secondary carboxamide, a member of 1-benzothiophenes and a member of 1-benzothiophenes.'}"
+Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1,CI,0,"{'generated_text': 'The molecule is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tropomyosin-related CB1 and CB2). It has a role as a tropomyosin-related kinase B receptor antagonist. It is a secondary carboxamide, a member of 1,3-thiazoles and a member of naphthalenes.'}"
+Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c(C)c1,CI,0,"{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of diazepam. It is a sulfone, an azaspiro compound and a dicarboximide. It derives from a diazepam.'}"
+Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2=O)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidoquinolines that is 2,3-dihydro-1H-pyrimido[2,3-b]quinoline-4,6-dione carrying two additional methyl substituents at positions 3 and 7. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrimidoquinoline, a thiol and a pyrimidoquinoline.'}"
+CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3[N+](=O)[O-])S2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.'}"
+CCc1cccc(C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-methylcyclohexyl substituent.'}"
+O=C(CC1Sc2ccccc2NC1=O)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with the amino group of 2-aminopyridine. It is a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a member of thiazoles.'}"
+COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(methylcarbamic acid). A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, a member of benzenes and a methyl ester.'}"
+CC(C(=O)O)N(N=O)c1ccccc1,CI,0,{'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 acetyl group and a nitro group. It has a role as a carcinogenic agent and a mutagen.'}
+O=[N+]([O-])c1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of phosphocholines that is the chloine ester of phosphocholine. It has a role as an epitope. It is a member of phosphocholines and a member of phenols.'}
+COc1ccccc1C1SC(c2ccccc2)(c2ccccc2)OC1=O,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2,3-dihydro-1-benzothiophene-7-carbaldehyde substituted at position 1 by a methoxy group. It is an organosulfur heterocyclic compound and an oxacycle.'}"
+Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a monocarboxylic acid amide, a sulfonamide and a member of pyrrolidines.'}"
+N#Cc1ccccc1Nc1ccccc1S,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-sulfanylpyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monothiocarboxylic acid amide. It derives from a cyanamide.'}"
+O=C1CC(Br)C(c2ccccc2)(c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a bromine. It is a member of hydroxybiphenyls, a member of bromobenzenes and a heteroaryl hydroxy compound.'}"
+CCOC(=O)C(Cc1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dimethylsulfone. It is a sulfone, an enol ether and an ethyl ester. It derives from a dimethylsulfone.'}"
+N#CC(C(=O)C(=NN)C(C#N)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug.""}"
+CC(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is an alpha-amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a cyclohexyl group. It is an alpha-amino acid ester and a methyl ketone.'}
+COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-nitro-5-(methoxymethyl)benzoic acid with the amino group of 3-amino-1-methoxy-2-methylbenzamide. It is a member of benzamides, an aromatic ether, a tertiary amino compound, a C-nitro compound and a member of methoxybenzenes.'}"
+CCOc1ccc(NC(=O)C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=NOCCCc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of neopinone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopinone.'}
+COC(=O)C1=C(OC)C(C(=O)OC)C23CCCC12C(C(=O)OC)C(OC)C3C(=O)OC,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.'}"
+CCOC(=O)C1=C(C)C(C(=O)OC)C2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)C12C.[NaH],CI,0,"{'generated_text': 'The molecule is the sodium salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1-).'}"
+COC(=O)C1C(=O)C(C(=O)OC)C2(C)C(C(=O)OC)C(=O)C(C(=O)OC)C12,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of methyl ferulate. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a methyl ester, an enoate ester, an enone, an organic heterobicyclic compound, a polyketide and a methyl ester. It derives from a ferulic acid.'}"
+C=C1C(C(=O)OC)C2(C)C(C(=O)OC)C(=O)C(C(=O)OC)C2(CCC)C1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetracosanoic acid with methanol. Isolated from the aerial parts of coumestans balsamina, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a methyl ester and a tetracosanoid. It derives from a tetracosanoic acid.'}"
+CCCC12C(C(=O)OC)C(=O)C(C(=O)OC)C1(C)C(C(=O)OC)C(=O)C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a methyl ester, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.'}"
+COC(=O)C1C(=O)C(C(=O)OC)C23C(C)CCC12C(C(=O)OC)C(=O)C3C(=O)OC,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is isolated from Streptomyces sp. A54238. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is an organic heterotricyclic compound, a methyl ester, an enol, an enone, an organic sulfide, a cyclic ether, a member of phenols, an aromatic ketone and a methyl ester.'}"
+COC1=C(C(=O)OC(C)(C)C)C23CCCCCCCCCCC2(C(C(=O)OC(C)(C)C)=C(OC)C3C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a methoxycarbonyl group at position 21, a cyclopropyloxy group at position 25 and a hydroxy group at position 3 (the 22S, 23R stereoisomer). It is isolated from the marine-derived fungal strain Aspergillus sydowii and exhibits antibacterial, antifungal, and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent, an Aspergillus metabolite and a marine metabolite. It is a tetracyclic diterpenoid, a cyclic ether, a diol, an acetate ester and a tertiary alpha-hydroxy ketone.'}"
+CC12CC(=O)CC1(C)CC(=O)C2,CI,0,"{'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.'}"
+COC(=O)C1C(=O)C(C(=O)OC)C2(C)C(C(=O)OC)C(=O)C(C(=O)OC)C12C,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of methyl ferulate. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a methyl ester, an enoate ester, an enone, an organic heterobicyclic compound, a polyketide and a methyl ester. It derives from a ferulic acid.'}"
+COC(CN1CCOCCOCCOCC1)CN1CCOCCOCCOCC1.[O-][Cl+3]([O-])([O-])O,CI,0,{'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.'}
+CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from an octadec-11-enoic acid.'}"
+NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-hydroxy-2-(hydroxymethyl)propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-hydroxypropanoic acid. It is a tetrapeptide, a polypeptide and a carboxylic acid.'}"
+CC(C)N(C(C)C)[P-]12C(=O)[P-]3(N(C(C)C)C(C)C)[Fe+]1(C#[O+])(C#[O+])(C#[O+])[Fe+]23(C#[O+])(C#[O+])C#[O+],CI,0,"{'generated_text': 'The molecule is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent.'}"
+O=S1(=O)OCCOS(=O)(=O)C1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole 1,1-dioxide substituted at position 2 by a sulfooxy group. It is a 1,3-thiazole, an arenesulfonic acid and a sulfone. It is a conjugate acid of a sulfooxy-1,3-thiazole(1-).'}"
+CN1C(=O)C(C)(C)C2(SC(C)(C)C2(C)C)N(C)C1=S,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]thiophene substituted at positions 1 and 3 by methyl groups and at position 6 by a dimethylamino group. It is an oxidized metabolite of thienoprilat. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an organosulfur heterocyclic compound, a tertiary amino compound, a cyclic ketone and a thienol.'}"
+CC(C)Cc1cnc(CC(C)C)c(-c2cc3ccccc3[nH]2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by methyl, isopropyl, and hydroxy groups, respectively. It is a member of quinolines and a tertiary alcohol.'}"
+Cc1cnc(C)c(-c2cc3ccccc3[nH]2)n1,CI,0,"{'generated_text': 'The molecule is a primary amino compound that is the 1-amino derivative of 1-(1-aminocyclohexyl)-2,5-dimethylpiperazine. It is a conjugate base of a 1-(1-aminocyclohexyl)-2,5-dimethylpiperazine(1+).'}"
+C[Si]1(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si]1(C)C,CI,0,{'generated_text': 'The molecule is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.'}
+CCCCCCCCCCCCCCCCc1c(O)nc(S)nc1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazol-4-one substituted at position 2 by a methyl group and at position 5 by a 4,5-dihydro-1,3-thiazol-2-yl group. It has a role as an antigen. It is a member of 1,3-thiazoles, a hydrazone and a methyl ester.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione substituted by a 2,4-dichlorophenyl group at position 1 and a cyclohexyl group at position 5. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide and an agrochemical. It is a member of oxazolidinones, a dichlorobenzene and an oxazolidinone.'}"
+COC(=O)c1nc(S)nc(O)c1-c1ccc(Cl)cc1,CM,1,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-chloro-2-(methoxycarbonyl)phenyl group at position 6. It is a thienopyrimidine, an ether, an organochlorine compound, a methyl ester and a thienopyrimidine.'}"
+CCOc1ccccc1NC(=O)C(=O)CC(=O)C1=C(C)Nc2ccccc2S1,CI,0,"{'generated_text': 'The molecule is a beta-lactam that is an analogue of clobetasol in which the amino hydrogen at position 4 of the benzoyl group has been replaced by a 1-ethoxy-2-oxoethyl group. It is an aromatic amide, an ether, a beta-lactam and a monocarboxylic acid amide.'}"
+c1ccc([PH]2(c3ccccc3)CC[PH]34CC[PH](c5ccccc5)(c5ccccc5)[Pt-2]32[PH](c2ccccc2)(c2ccccc2)CC4)cc1,CI,0,"{'generated_text': 'The molecule is a phosphosphingolipid that is a constituent of marine sponges like puffer fish. It has a role as a metabolite, an antiseptic drug and a marine metabolite. It is a phosphosphingolipid and a member of phosphocholines.'}"
+CCOC(=O)c1ccc(CSc2ccccc2C(=O)OCC)cc1,CI,0,{'generated_text': 'The molecule is a methyl ester derived from alpha-methylselenocysteine. It is a methyl ester and an ethyl ester. It derives from an alpha-methylselenocysteine.'}
+Cc1cc(Cl)cc2c1NC(=O)C2(O)CC(=O)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 1,3-dihydro-2H-indol-2-one in which the hydrogen at position 4 is replaced by a 3,5-dibromo-4-hydroxyphenyl group. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor. It is a secondary alcohol, an aromatic ketone, a monocarboxylic acid amide and an organochlorine compound.'}"
+Cc1ccc(NC(=O)CCc2n[nH]c(=N)o2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a methyl group at position 6. It has a role as a human metabolite. It is a pyrimidine N-oxide and a pyrimidone.'}"
+COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two methoxy groups at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ether.""}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccco1,CI,0,"{'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 furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxolanes and a cyclic acetal.'}"
+COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(2,4-dichlorophenyl)-3-oxoprop-1-en-3-yl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as a proteasome inhibitor, an antimicrobial agent and a bacterial metabolite. It is a member of oxiranes, a cyclic ketone, an epoxide, a dichlorobenzene and a monocarboxylic acid amide.'}"
+O=C1c2ccccc2CC1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of monochlorobenzenes.'}"
+Cc1ccc(C(=O)CC2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a 3-chloro-4-methyl-2-oxobutyl substituent at position 1. It has a role as a bacterial metabolite. It is a member of cyclopropanes, an organochlorine compound, a cyclic ketone and a secondary alcohol.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cccc21)c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclic ketone. It has a role as an antidepressant. It derives from a hydride of a cyclohexane.'}
+N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is 1,3-dihydro-2H-pyrrolidin-2-one which is substituted at positions 3 and 5 by 2,4-dichlorobenzoyl and carboxy groups, respectively, and in which the hydrogen attached to the nitrogen at position 4 is replaced by a cyclohexyl group. A fungicide, it is used for the control of rice blast, leaf spot, and other fungal diseases. It has a role as an antifungal agrochemical. It is a member of pyrrolidin-2-ones, a nitrile, a dichlorobenzene, a benzoic acid and a tertiary carboxamide.'}"
+CCCC(=O)CC(C)C(=O)C(=O)NC12CC3CC(CC(C3)C1)C2,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a cyclohexyl and a methyl group at positions 2 and 6 respectively. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a methyl ketone.'}
+COc1ccc(C(=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-methoxyphenyl group, at position 5 by a methoxy group and at position 3 by a hydroxy group. It is a cyclohexanone, a member of phenols, a C-nitro compound and an aromatic ether.'}"
+CC(=NNC(=O)c1ccccc1O)c1c(O)cc(C)oc1=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by a hydroxy group at position 5, a 1-hydroxybutan-2-yl group at position 4 and a methyl group at position 2. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyridazinone, a secondary alcohol and a member of phenols.'}"
+N#CC(C(=NO)C(=NO)C(C#N)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,2-dihydro-3-oxotriazole-5-carboxylic acid with the hydrazino group of 4'-hydroxy-1,2-dimethylhydrazine. It has a role as a chelator. It is a hydrazone, a nitrile, an organochlorine compound and a hydrazone. It derives from a 1,2-dihydro-3-oxotriazole-5-carboxylic acid.""}"
+N#CC(C(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 3,5-dichloro-4-hydroxyphenyl group at position 2, a hydroxy group at position 4 and an oxo group at position 6. It is a nitrile, a dichlorobenzene and a carboxylic ester.'}"
+O=C1Nc2ccccc2C1=NNC(=O)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(Br)cc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 1,3-oxolane substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 2. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, a member of pyrroles, a member of hexahydronaphthalenes and a cyclic ketone.'}"
+CCCCCCCCCCCCCCCCc1c(O)nc(NC#N)nc1C(=O)OC,CI,0,{'generated_text': 'The molecule is a member of the class of cytidines that is a metabolite of the drug octadecanol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cytidines and a methyl ester.'}
+NC(=O)C(=O)Cc1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine that is piperidine substituted by a sulfanyl group at position 2. It has a role as a metabolite. It is a N-acylpiperidine, a thiol and a monocarboxylic acid amide.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+COC(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is the methylamide of 4-[(2,4-dichlorophenyl)amino]-2,2-dimethylbutanoic acid. It has a role as a herbicide. It is a monocarboxylic acid amide and a dichlorobenzene.'}"
+Cc1cc(NC(=O)C(=O)Cc2nc3ccccc3s2)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.'}"
+Cc1ccccc1NC(=O)C(=O)CC(=O)c1ccc([N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(indol-3-yl)glycine with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a glutaric acid.'}
+Cc1ccc(NC(=O)C(=O)Cc2nc3ccccc3o2)c(C)c1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 4 have been replaced by oxo groups. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.'}
+CC(C(=O)c1ccccc1)C1(O)C(=O)Nc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a cyclic ketone. It derives from a cyclohexanone. It is a conjugate acid of a cyclohexane-1,2-dione(1-).'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione substituted by a 2,4-dichlorophenyl group at position 1 and a 2-(2,6-dichlorophenyl)ethyl group at position 5. It is a member of oxazolidinones, a dichlorobenzene and an olefinic compound.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione substituted by a 2,4-dichlorophenyl group at position 1 and a phenolic hydroxy group at position 5. It is a member of oxazolidinones, a dichlorobenzene and an olefinic compound.'}"
+N#CC(C(=NNC(N)=S)C(=NNC(N)=S)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and p-tolyl groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It is a member of thiadiazoles, a nitrile and a member of benzenes.'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccco1,CI,0,"{'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 furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxolanes and a cyclic acetal.'}"
+O=C1OCCOC(=O)c2cccc(n2)C(=O)OCCOC(=O)c2cccc1n2,CI,0,"{'generated_text': ""The molecule is an organic heterobicyclic compound that is pyrido[3',2':4,5]furan substituted by a [(2-acetoxyethyl)oxy]carbonyl group at position 4 and a piperidin-1-yl group at position 5. It is isolated from the solid-fermentation culture of Chaetomium globosum and exhibits antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is an ether, an organic heterobicyclic compound, a member of acetamides, a gamma-lactone and a member of piperidines.""}"
+O=C1C(=O)N(c2nccs2)C(=O)C(=O)C1c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a broad spectrum amide that is acetamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1,3-thiazol-2-yl group while the other is replaced by a 4,5-dihydro-1,3-thiazolidin-2-yl group. It is an insecticide used for the control of rice hoppers. It has a role as a xenobiotic, an environmental contaminant and an agrochemical. It is a member of 1,3-thiazoles and a member of thiazoles.'}"
+O=C(CCc1nnc2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n12)Nc1cc(Cl)c(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole which is substituted at positions 4 and 5 by 2,4-dichloroanilino and (1,3-thiazol-5-yl)methyl groups, respectively. It is a member of thiadiazoles, a dichlorobenzene and a N-acyl-amino acid.'}"
+O=C(CCc1nnc2sc(=Cc3ccc4c(c3)OCO4)c(=O)n12)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by a 2,4-dichlorophenyl group and the hydrogen at position 6 is substituted by a 4-(2,6-dichlorophenyl)-2-hydroxy-5-methyl-1,3-oxazol-4-yl group. It is a member of 1,3-benzoxazoles, a dichlorobenzene, a member of phenols and a tertiary carboxamide.'}"
+Cc1ccc(NC(=O)CCc2nnc3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n23)cc1,CI,0,"{'generated_text': 'The molecule is a thioazide that is 4,5,6,7-tetrahydrothieno[3,2-c]azide in which the hydrogen attached to the nitrogen is replaced by an o-nitrophenyl group. It is a thioazide and a C-nitro compound.'}"
+N#CCC(=O)N1CCCOCCC1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two methyl groups at the amino nitrogen atom. 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 nitrile and a secondary carboxamide.'}"
+Cc1ccc(CCC(=O)C(=O)O)s1,CI,0,"{'generated_text': 'The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a thiol. It derives from a pyruvic acid. It is a conjugate acid of a 3-mercaptopyruvate.'}"
+CC=C(C)C(=O)OCC12C(OC(C)=O)CC(C)C(C)(CCC3=CC(=O)OC3)C1CCCC21CO1,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.'}"
+CCN(CC)CC(=O)NC1c2ccccc2Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.'}"
+CCN(CC)CCC(=O)NC1c2ccccc2Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-(2-naphthyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, a tertiary amino compound, a monocarboxylic acid amide and a member of naphthalenes.'}"
+Cc1cccc2c1Oc1ccccc1C2NC(=O)CN(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methyl group at position 8 and a -(dimethylamino)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 tertiary amino compound and a diol.'}"
+CCN(CC)CC(=O)NC1c2ccccc2Oc2c(C)cccc21,CI,0,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.'}"
+CCN(CC)CCC(=O)NC1c2ccccc2Sc2c(C)cccc21,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-[(2-ethyl-6-methylpyrrolidin-2-yl)methyl]thioacetic acid with the nitrogen of diethylamine. It is a member of pyrrolidines, a monocarboxylic acid amide, an olefinic compound and a tertiary amino compound.'}"
+Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CN(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a chloro group at position 8 and a methyl group at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of chromones, a member of phenols and an organochlorine compound. It derives from a chromone.'}"
+Cc1cccc2c1Sc1ccccc1C2NC(=O)CN(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is sulfamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 1-naphthyl group. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of naphthalenes, a member of sulfamides and a tertiary amino compound. It derives from a sulfamide.'}"
+COc1ccc2c(c1)OC1(O)c3cc4c(cc3OC1C2)OCO4,CI,0,{'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.'}
+COc1ccc(C2C(C#N)=C(O)NC(O)=C2C#N)cc1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a hydroxy group at position 4 and an aminocarbonyl group at position 2. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a member of guanidines.'}"
+Cc1ccc(NC(=O)OCC(COc2ccc(Cl)cc2)OC(=O)Nc2ccc(C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of N-(2,2-dichloroethenyl)-2-(1,2,4-triazol-1-yl)ethanol with the hydroxy group of N-(3,4-dichlorophenyl)ethanol. It is an aromatic ether, a carboxylic ester, a member of triazoles and a dichlorobenzene.'}"
+Cc1ccc(C)c(C(=O)CC2OC(O)C(Cl)C2Cl)c1,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a chloro group at position 2 and a 2-oxo-2-furyl group at position 3. It is an epoxide, a member of furans and an organochlorine compound.'}"
+COc1cc(C(=O)CC2OC(=O)C(Cl)=C2Cl)ccc1Cl,CI,0,"{'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 6. It is a member of oxolanes, an organochlorine compound and an ether. It derives from a hydride of an oxolane.'}"
+O=C(CNc1nncs1)NO,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a member of 1,3-oxazoles.'}"
+CC1CCCC(C(=O)C(=Cc2cccc(Cl)c2)C(=O)C(=O)O)C1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is oxoacetic acid which is substituted at position 2 by a 3-(2-chlorocyclohexyl)-4-methylcyclohexyl group. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a cycloalkene, a monocarboxylic acid and an oxo monocarboxylic acid.'}"
+COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1C1=CC=COC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is N-(2,6-dimethoxyphenyl)benzamide substituted by a 2-(5-methoxy-1H-pyrrol-2-yl)ethyl group at the nitrogen atom. It is a member of pyrroles, a member of benzamides and a monomethoxybenzene.'}"
+CCc1ccccc1NC(=O)CCc1n[nH]c(=S)o1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a p-toluic acid.'}"
+CCN(CC)c1c(C)nnn1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1-(ethyl3-[(3,3,3-trimethylpyrazol-4-yl)oxy]ethyl(1,2,4-triazol-1-yl)methanone substituted at position 4 by a 2,4-dioxopiperidin-1-yl group. It is a member of pyrazoles, a member of piperidones, a tertiary amino compound, a carbamate ester and an olefinic compound.'}"
+Cc1ccc(NC(=O)C(=O)CC(=O)c2ccccc2)cc1C,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is piperidine-2,6-dione substituted at position 3 by a 3-oxo-3-(cyclohexyloxy)propyl group. It has a role as an EC 1.7.1.91 (sphingosine kinase) inhibitor and an antineoplastic agent. It is a beta-diketone, a member of piperidones and an ether.'}"
+Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccccc1C,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2,2-dimethylhydrazino)acetic acid with the amino group of cyclopropylamine. 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 nitrile, an olefinic compound and a hydrazone.'}"
+Cc1cn(C2C(CO)C(CO)C2(C)C)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is an organic anion that is the conjugate base of versiconol arising from deprotonation of the enolic hydroxy group. It is a conjugate base of a versiconol.'}
+O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-(9-chloro-1H-purine-2,6-diyl)propanamide carrying additional phenyl and 1-[4-(4-morpholinyl)phenyl]ethylamino substituents at positions 1 and 6 respectively. An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an oxopurine, a member of morpholines, an organochlorine compound, a tertiary amino compound, a secondary amino compound and a tertiary amino compound.'}"
+O=C(CC(=O)N1N=C(n2ccc3ccccc32)CC1c1ccccc1)Nc1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-(9-chloro-1H-purine)propan-2-one in which the hydrogen at position 1 is replaced by a 3,5-dicyclohexyl group. It is a member of oxopurines, a dichlorobenzene, an olefinic compound and an enamine.'}"
+COc1cccc(NC(=O)CC(=O)N2N=C(n3ccc4ccccc43)CC2c2ccccc2)c1,CI,0,{'generated_text': 'The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.'}
+Cc1cc2c(c(C(N)=O)c1C)-c1cc(Cl)cc(Cl)c1C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of monochlorobenzenes.'}"
+COc1ccc(NC(=O)C(=NO)C(C)=O)cc1,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+Clc1ccc(C2=Nc3ccccc3SC(c3cccs3)C2)cc1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a methylthio group, at position 6 by a trichloromethyl group and at position 7 by a methyl group. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is a thienopyrimidine, an organochlorine compound, an olefinic compound and an aryl sulfide.'}"
+COC(=O)C(CCCCCCCC(C(=O)OC)C1=Nc2n[nH]c(=N)n2C1=O)C1=Nc2n[nH]c(=N)n2C1=O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-[(7-carboxy-4-oxo-1,2,4-triazol-3-yl)methyl]sulfanyl-1,3-oxazolidine-4-carboxylic acid with methanol. A methyl ester, it is used for the mPEGylation of free thiol groups in cysteine residues of proteins. It is a methyl ester, a member of 1,3-oxazoles, a member of triazoles, a methyl ester and an organic sulfide.'}"
+COC(=O)C(=O)C1CCCCC(C2=NC3NNC(=N)N3C2=O)C1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 5-oxo-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid which is substituted at position 1 by a 3-(methoxycarbonyl)propyl group and at position 6 by a cyclohexyl group. It is a pyrazolopyridine, a methyl ester, a carbamate ester, a member of cyclohexanones and a tertiary carboxamide.'}"
+Cc1cc(O)nc(CNC(=O)c2ccc3ccccc3c2)n1,CI,0,"{'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 furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.'}"
+O=C1C2Nc3ccccc3SC2C(=O)N1c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of thiophene-2-carboxylic acid with the amino group of 2-nitroaniline. It is a member of thiophenes, a monocarboxylic acid amide, a C-nitro compound and a member of pyrazoles.'}"
+N#Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1,CI,0,"{'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 2,4-dioxocyclohexyl group. It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a dicarboximide, a member of isoindoles and a cycloalkene. It derives from an isoindole-1,3(2H)-dione.'}"
+CC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a furan carrying two methyl substituents at positions 2 and 5. It is a member of furans, a cyclic ketone and an organofluorine compound.'}"
+CC1(C)OC(=O)C(=Cc2ccccc2F)C(=O)O1,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a propan-2-yl group at position 2 and a fluoro group at position 3. It is an epoxide and a member of monofluorobenzenes.'}
+COc1ccc(C=C2N=C(C)OC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an oxo group at position 2 and by a methoxy group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.'}"
+O=C(C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1,CI,0,{'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.'}
+CC(=O)N1CCSC(C(=O)Nc2ccccc2)=C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dimethylthiophen-3-yl group. It is a member of acetamides, a member of thiophenes and a monocarboxylic acid amide.'}"
+CC1=[N+]2c3ccccc3[SH+][Ni-2]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21,CI,0,{'generated_text': 'The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.'}
+CC1=[N+]2c3ccccc3C(=O)[OH+][Cu-3]2(O)[OH+]c2ccc3c(C)cc(=O)oc3c21,CI,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of tetracycline obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetracycline.'}
+CC1=[N+]2c3ccccc3C(=O)[OH+][Zn-4]2(O)(O)(O)[OH+]c2ccc3c(C)cc(=O)oc3c21,CI,0,"{'generated_text': 'The molecule is an organic cation that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a hydride of a sanguinarine.'}"
+O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Cl)cc1)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-chlorophenyl group and at position 6 by a tetrahydropyrimidin-1-yl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a pyrazolopyridine, a member of monochlorobenzenes, a member of oxolanes and a member of pyrazoles.'}"
+O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Br)cc1)C1C(=O)N(c2ccc(Br)cc2)C(=O)C31,CI,0,{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.'}
+[O-][N+]1=C(c2ccccc2)COc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted by a hydroxy group at position 1 and a (1-hydroxy-4-oxocyclohexyl)methyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a member of indoles, an organic hydroxy compound and a nitrile.'}"
+O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,CA,1,"{'generated_text': ""The molecule is a cyclic acetal that is the bis-chromone derivative of julichrome Q6-6. The major component of the plant's degradation pathway is the S-glycosyl compound isolated from Suaeda glauca and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic acetal, a lactone, a cyclic ketone, a member of phenols and a cyclic acetal. It derives from a julichrome Q6-6.""}"
+O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21,CI,0,{'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.'}
+COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzodioxoles that is 1,4-benzodioxole which is substituted at positions 2 and 5 by methyl and methoxy groups, respectively. A very rare type of isoflavonoid-related 1,4-benzodioxoles found in Dysphania glomulifera (red crassirhizoma), the causal agent of oxidative stress-induced mitochondrial oxidation that occurs in a number of human cancers. It has a role as a mitochondrial respiratory-chain inhibitor, a human metabolite and a Penicillium metabolite. It is a member of 1,4-benzodioxoles, a carboxylic ester and an enol ether. It derives from a hydride of a 1,4-benzodioxole.'}"
+COc1ccccc1C=C1C(=O)OC(C)(C)OC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-oxo-3-(2-methoxyphenoxy)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a member of 1,4-benzoquinones.'}"
+COc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzodioxoles that is 1,4-benzodioxole which is substituted at positions 2 and 6 by methyl and methoxy groups, respectively. A very rare type of isoflavonoid-related 1,4-benzodioxoles found in Dysphania glomulifera (red crassirhizoma), the causal agent of oxidative stress-induced mitochondrial oxidation that occurs in a number of human cancers. It has a role as a mitochondrial respiratory-chain inhibitor, a human metabolite and a Penicillium metabolite. It is a member of 1,4-benzodioxoles, a carboxylic ester and an enol ether. It derives from a hydride of a 1,4-benzodioxole.'}"
+CC1(C)OC(=O)C(=Cc2ccc(Cl)cc2)C(=O)O1,CI,0,{'generated_text': 'The molecule is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.'}
+CC1(C)OC(=O)C(=Cc2ccc(Br)cc2)C(=O)O1,CI,0,{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and by a bromo group at position 4. It has a role as a metabolite. It is a butenolide and an organobromine compound.'}
+CC1(C)OC(=O)C(=Cc2cccc(F)c2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a furan carrying two methyl substituents at positions 2 and 5. It is a member of furans, a cyclic ketone and an organofluorine compound.'}"
+CC1(C)OC(=O)C(=Cc2cccc(Cl)c2)C(=O)O1,CI,0,{'generated_text': 'The molecule is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.'}
+CC1(C)OC(=O)C(=Cc2cccc(Br)c2)C(=O)O1,CI,0,{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and by a bromo group at position 4. It has a role as a metabolite. It is a butenolide and an organobromine compound.'}
+CC1(C)OC(=O)C(=Cc2ccccc2Br)C(=O)O1,CI,0,{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a bromo group at position 3 and two methyl groups at position 4. It has a role as a metabolite. It is a butenolide and an organobromine compound.'}
+CC1(C)OC(=O)C(=Cc2ccc(C#N)cc2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a cyano group at position 3 and a 3,4-dimethyl-2-oxobut-1-en-1-yl group at position 4. It has a role as an insecticide and a metabolite. It is a butenolide, a nitrile and a gamma-lactone.'}"
+CC1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a chloro group at position 2 and a 2-oxo-2-furyl group at position 3. It is an epoxide, a member of furans and an organochlorine compound.'}"
+COC(=O)C1=C2Nc3ccccc3C23CCN2C(=O)CC(C1)C23,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenanthridines and an azabicycloalkane.'}"
+OC1C(=Cc2ccccc2)CNCC1=Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.'}
+C[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)C(=Cc2ccc(O)cc2)C1.[IH2+],CI,0,"{'generated_text': ""The molecule is a quaternary ammonium salt that is the monoiodide salt of 1,1-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a quaternary ammonium salt, an organoiodine compound and a quaternary ammonium salt.""}"
+C[N+]1(C)CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1.[I-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt obtained by combining equimolar amounts of 4-(cyclohexylamino)-3-methyl-1-(4-methylidenecyclohexyl)piperazine and iodomethane. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a 4-(cyclohexylamino)-3-methyl-1-(4-methylidenecyclohexyl)piperazine and a 4-(cyclohexyl)piperazine.'}
+COc1ccc(C2CC(C)=Nc3c(O)nc(S)nc3N2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-methoxyphenyl and 4-methoxyphenyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a member of thiadiazoles, a member of resorcinols, a member of guanidines, a monomethoxybenzene and a thiadiazole.'}"
+CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2C3=c3oc(-c4ccc(O)cc4)c4c3=C(C(=O)C(C3CC(OC5CCC(OC6CC(O)C(O)C(C)O6)C(C)O5)C(O)C(C)O3)=C4)C2O)CCC1O,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound isolated from the fermentation broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a secondary alcohol and a cyclic ketone.'}"
+CC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)c1ccccc1,CI,0,"{'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-oxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is a 1,2-benzoxathiole, an oxo monocarboxylic acid and a cyclohexadiene. It derives from an acetic acid.'}"
+CNS(=O)(=O)NNS(=O)(=O)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines and a sulfamoylbenzoate.'}"
+COc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a sulfamoyl group at position 2. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazolidines, a sulfonamide and a sulfonamide antibiotic.'}"
+O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a pyridazin-1-yl substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic.'}"
+Cc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1,CI,0,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.'}
+O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.'}"
+O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a C-nitro compound and an organic sulfide. It derives from a sulfanilamide.'}"
+CC(=O)Nc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-acetamido-2-oxoethyl substituents and the sulfonyl a 4-acetamidophenyl group. It is a sulfonamide and a member of acetamides.'}
+COc1ccc(C=NO)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by a methoxy group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a gamma-lactone and an aromatic ether.'}"
+CC1NOC(=O)C1N=Nc1ccc(Cl)cc1Cl,CI,0,"{'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 a 2,4-dichlorophenyl group. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of oxazolidines, a dichlorobenzene and an oxacycle.'}"
+N=C(NNS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methyl-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding 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 N-sulfonylurea, a member of monochlorobenzenes, a secondary alcohol and an organochlorine compound.'}"
+CC1=NOC(=O)C1=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the nitro derivative of 4,5-dihydro-1,2-oxazole. It has a role as an epitope. It is a C-nitro compound and a member of isoxazoles.'}"
+CC1=NOC(=O)C1=Cc1cccc2ccccc12,CI,0,{'generated_text': 'The molecule is a isoxazoline that is the methyl ketone of isoxadifen. It has a role as a metabolite. It is a member of isoxazoles and a methyl ketone. It derives from an isoxadifen.'}
+CC1NOC(=O)C1N=Nc1ccccc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a bromo group at position 3 and a methyl group at position 4. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of isoxazoles and a member of bromobenzenes. It derives from a hydride of a 1,2-oxazole.'}"
+CCOC(=O)c1ccc(CS(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-carboxybutyl group. It is a sulfonamide and a carbamate ester.'}
+O=C1C=CC(=CC(O)COC(=O)c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with methanol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid.'}"
+CCC(COC(C=C1C=CC(=O)O1)COC(=O)c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.'}
+COc1cc(Nc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by 3-methoxy-4-(trifluoromethyl)phenyl and 2-(methoxymethyl)phenyl groups respectively. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a pyrimidopyridazine, a member of (trifluoromethyl)benzenes, an aromatic ether, a tertiary amino compound, a secondary amino compound and an organofluorine compound.'}"
+Cc1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of lomitapide and hydrogen chloride. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It contains a lomitapide(1+).'}
+Clc1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1Cl,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine that is 10,11-dihydrodibenzo[b,f]thiazepine substituted by chloro groups at positions 6 and 8 and a methyl group at position 11. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes and a dibenzothiazepine.'}"
+FC(F)(F)c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(-c3ccccc3)nc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co. Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.'}"
+CCN(C(C)=N)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is N-ethylethanamine substituted by a pyridin-2-yl group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a member of pyridines.'}
+O=C(C=C1NC(=O)CS1)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzyl group. It is a thienopyrimidine, an enamine and a thienopyrimidine.'}"
+CCOC(=O)C1=C(NC)OCC1=NNC(=O)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyrimidinecarboxylate ester that is the ethyl ester of 4-hydroxy-6-(methylamino)pyrimidine-2-carboxylic acid. It is a pyrimidinecarboxylate ester, a secondary amino compound, a member of methylpyrimidines and an ethyl ester.'}"
+O=C(Nc1ccn(CCO)c(=O)n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of pyridin-2(1H)-one with the amino group of hydrazine. An antibacterial agent produced by Penicillium brevi-compactum, it is used in the treatment of cutaneous and vaginal infections. It has a role as an antibacterial drug, an antimicrobial agent and a Penicillium metabolite. It is a carbohydrazide, a pyridinecarboxamide and a hydroxypyridine.'}"
+COc1ccc(C(=O)Nc2ccn(CCOC(=O)c3ccc(OC)cc3)c(=O)n2)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(3,5,6-tetrahydro-1H-pyrrolizin-2-yl)ethyl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrrolizines, a carbamate ester, an enamide, a member of pyridines, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+O=C(Nc1nc(O)c2c(ncn2CC(COc2ccccc2)OC(=O)c2ccccc2)n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxylic acid substituted by a [4-(4-methylpiperazin-1-yl)phenoxy]methyl group at position 5. It is a potent inhibitor of FLT3, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a member of pyrazines, a N-acylpiperazine, a N-alkylpiperazine, an aromatic ether, a cyclic ketone, a member of pyrazines and a secondary alcohol.'}"
+CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2cc(F)c(F)cc2F)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.'}"
+CC1=C(C(=O)Nc2cc(F)c(F)cc2F)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.'}"
+CCC1=C(C)C2=[N+]3C1=CC1=C(C)C(CC)=C4C(C=O)=C5C(C)=C(CC)C6=[N+]5[Ni-2]3([NH+]3C(=C6)C(C)=C(CC)C3=C2)[NH+]14,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.'}
+O=C1N[Se](=O)c2ccccc21,CM,1,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a methylseleno group at position 2. It has a role as a metabolite.'}"
+Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)NNC(=O)C(=O)NN,CI,0,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.'}
+CC1=Nc2ccccc2NC(c2ccoc2)C1,CI,0,{'generated_text': 'The molecule is a methylindole that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2. It derives from a hydride of a 1H-indole.'}
+COc1cc2c(c(OC)c1OC)-c1ccc(NCCCNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c(=O)cc1C(NC(C)=O)CC2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(1,3-benzodioxol-5-yl)butyl group which in turn is substituted by a 2,4-dimethoxy-6-methyl-7-oxoheptan-2-yl group at the N(4) position. It has a role as an antineoplastic agent. It is an azaspiro compound, a member of pyrroles, a member of benzodioxoles, an organic heterotetracyclic compound, an ether, a cyclic ketone, a member of piperidones and an ether.'}"
+CCOC(=O)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyrazine-2-carboxylic acid with ethanol. A proherbicide for pyrazine, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a pyrazinecarboxylate ester, a N-acylpyrrolidine, a member of pyrazines and an ethyl ester. It derives from a pyrazine-2-carboxylic acid.'}"
+c1ccc2c(c1)cc1n2CC2CN=NC12,CI,0,"{'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-methylpropyl)thio and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a tertiary amino compound.'}"
+CC(O)(c1ccc(OCCC[N+](C)(C)C)cc1)C(C)(O)c1ccc(OCCC[N+](C)(C)C)cc1.[Br-],CI,0,"{'generated_text': ""The molecule is an organic bromide salt that is the bromide salt of (1,1'-tert-butyl-4-hydroxy-5-(trimethylazaniumyl)pentane-1,3-diol. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is an organic bromide salt and a quaternary ammonium salt. It contains a (1,1'-tert-butyl-4-hydroxy-5-(trimethylazaniumyl)pentane-1,3-diol.""}"
+Cc1nnc2n1N=C(c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CS2,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-nitrophenyl and thioxo groups respectively. It is a member of thiadiazoles, a C-nitro compound, a member of thioxolanes and a member of oxolanes. It derives from a hydride of a 1,2,3-thiadiazole.'}"
+O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(CNc5ccccc5Cl)nnc4SC3)o2)cc1,CI,0,{'generated_text': 'The molecule is an organic cation that is adenine dinucleotide protonated to pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an adenine dinucleotide.'}
+Oc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(-c2ccc(Br)cc2)o1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a thienopyrimidine, a secondary amino compound, a member of bromobenzenes, a diamine and an aromatic amine.'}"
+COC(=O)NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a chelator. It contains a dantrolene sodium (anhydrous).'}
+CCOC(=O)C1=C(c2ccccc2)NC(c2ccccc2)=C(C(=O)OCC)c2c1c(=O)cc[nH]c2=O,CI,0,"{'generated_text': ""The molecule is a dicarboxylic acid monoester that is the monoethyl ester of (1,1'-biphenyl-4-yl)acetic acid. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an antipyretic. It is a dicarboxylic acid monoester, an ethyl ester and a member of biphenyls. It derives from a 1,1'-biphenyl-4-yluretic acid.""}"
+N#Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1N,CI,0,"{'generated_text': 'The molecule is the aromatic diazonium ion that is diazotised 1,3-diazonium. It has a role as a hapten. It derives from a hydride of a 1,3-diazonium.'}"
+Cc1nc(N)c2nc(Nc3ccccc3)sc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1,3-dihydro-2H-imidazole which is substituted by a pyrrolidin-1-yl group at position 2 and by a 2-aminoethyl group at position 5. It is a member of pyrrolidines, a member of pyridines and an aromatic amine.'}"
+COc1cc(NCC(C#N)C#N)ccc1N=Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dimethoxy-2-methylbutan-2-yl group and a 5-cyanopyridin-2-yl group. It is a nitrile, a member of pyridines and a nitrile. It derives from a cyanamide.'}"
+COc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(CCC#N)S(C)(=O)=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-amino-2-cyano-3-methoxyphenyl group while a second hydrogen is replaced by a 4-amino-2-cyano-3-methoxyphenyl group. It is a nitrile, a member of pyridines, an aromatic ether, a nitrile and a secondary carboxamide. It derives from an acetonitrile.'}"
+Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+COc1cccc2c1[OH+][Cu-3]1(O)[S+]=C(N)[N-][N+]1=C2,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of oxidized tetrahydrofuran sulfate, with the three hydroxy groups located at positions 1, 2 and 9. It is a tautomer of an oxidized tetrahydrofuran sulfate.'}"
+COc1cccc2c1[OH+][Zn-2]1(O)[S+]=C(Nc3ccccc3)[N-][N+]1=C2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an additional amino substituent at position 3 and two methoxy substituents at positions 7 and 8. The N-oxide of benzotriazine is a byproduct of oxidative coupling to quinolinic acid. It has a role as a xenobiotic metabolite. It is a member of benzotriazines, an aromatic amine and a nitrile.'}"
+COc1cccc2c1[OH+][Cu-3]1([n+]3ccccc3)[S+]=C(N)[N-][N+]1=C2,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of a 5H-tetrazole. It has a role as a metabolite. It is a sulfonium compound and an organic cation.'}
+COc1cccc2c1[OH+][Cu-3]1([n+]3ccccc3)[S+]=C(Nc3ccccc3)[N-][N+]1=C2,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+).'}
+COc1cccc2c1[OH+][Pd-3]1(O)([n+]3ccccc3)[S+]=C(Nc3ccccc3)[N-][N+]1=C2,CI,0,"{'generated_text': ""The molecule is an organic cation that is phenothiazin-5-ium substituted by divalent amino and methoxy groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.""}"
+COc1cccc2c1[OH+][Pd-2]1(O)[O+]=C(c3ccncc3)[N-][N+]1=C2,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine.'}
+CN(C)CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of alosetron. It has a role as an antiemetic, a cholinergic antagonist and a serotonergic antagonist. It contains an alosetron.'}"
+CCOC(=O)c1cc(C=CC(C)=CC(=O)OC)n(C)c1C,CI,0,"{'generated_text': 'The molecule is a phenylalanine derivative that is methyl phenylalaninate substituted by a dimethylamino group at position 4 and a methyl group at position 6. It is a phenylalanine derivative, a methyl ester and an ethyl ester. It derives from a phenylalanine.'}"
+Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1,CA,1,"{'generated_text': 'The molecule is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(cyclopropylmethoxy)ethyl group at the nitrogen atom. 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 cyclopropanes, a thiocarbonyl compound, an aromatic ether and a member of cyclopropanes.'}"
+O=C(O)c1cc(O)cc(O)c1N=Nc1ccc(CCc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH],CA,1,"{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of 4-hydroxy-3-[(2-methoxyethyl)diazenyl]naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 4-hydroxy-3-[(2-methoxyethyl)diazenyl]naphthalene-2,7-disulfonate.'}"
+NCCSC=CC(=O)O,CI,0,{'generated_text': 'The molecule is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.'}
+c1ccc2c(C3NCCc4[nH]cnc43)cccc2c1,CI,0,"{'generated_text': ""The molecule is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.""}"
+COc1ccc(C=NNc2ccc(S(=O)(=O)O)cc2)cc1.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt having 4-methoxy-3-(methylsulfonyl)aniline as the counterion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a 4-methoxy-3-(methylsulfonyl)aniline(1-).'}
+CCOC(=O)C=CSC(C)(C)C(N)C(=O)O,CI,0,{'generated_text': 'The molecule is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid.'}
+CN1CCN(C(=O)CCN2c3ccccc3Sc3ccccc32)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a 3-(4-methylpiperazin-1-yl)propyl group attached to the nitrogen at position 10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist, a muscarinic antagonist and a sedative. It is a member of phenothiazines, an N-alkylpiperazine, a N-arylpiperazine and a N-methylpiperazine. It derives from a hydride of a 10H-phenothiazine.'}"
+CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(F)C2O1,CI,0,"{'generated_text': 'The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.'}"
+O=C(CS)NCCNC(=O)CS,CI,0,"{'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-).'}"
+CCOC1CC2OC(=O)C1C=C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,2-dione substituted by an ethoxy group at position 4 and a propan-2-yloxy group at position 2 respectively. It has a role as a metabolite. It is a member of cyclopropanes, an ether and a methyl ester.'}"
+CC(=O)OC1CC2C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C,CI,0,"{'generated_text': 'The molecule is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrocyclic lactone, an organic heterotetracyclic compound and a pyridine alkaloid.'}"
+CC(=O)OCC12C(OC(=O)c3ccccc3)C(O)C3OC(=O)C(C)CCc4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dioxo monocarboxylic acid, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A.'}"
+Cc1cc(O)c2c(c1)CC(O)C1=C2C(=O)c2c(O)ccc(OC3CC(O)C(OC4CC(OC5CCC(OC6CC(O)C(OC7CC(OC8CCC(O)C(C)O8)C(O)C(C)O7)C(C)O6)C(C)O5)C(O)C(C)O4)C(C)O3)c2C1=O,CI,0,"{'generated_text': ""The molecule is a cyclic tetramer composed of four trans-fused pyran rings which takes its name from the two terms 'F'- and 'A'-Pro'. It has a role as a metabolite and a cofactor. It is a polycyclic ether and a cyclic tetramer. It derives from a hydride of a pyran.""}"
+N[Co-4](N)(N)(N)([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])O,CI,0,{'generated_text': 'The molecule is a hydrate that is the dihydrate form of EDTA disodium salt. It has a role as a chelator and an anticoagulant. It contains an EDTA disodium salt (anhydrous).'}
+COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12.Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-methylpyrrolidin-2-yl)pyrrole carrying additional 4-chloro-3-methoxyphenyl and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a member of pyrroles, a monomethoxybenzene, a member of nitrobenzenes and a member of monochlorobenzenes.'}"
+Cc1nnnn1C1C(C#N)CC2C3CCC4=Cc5nnnn5CCC4(C)C3CCC21C,CI,0,"{'generated_text': ""The molecule is a pyrazole that is 1H-pyrazole which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' kinases that have been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrazole, a nitrile, a member of cyclopentanes and an aromatic amine.""}"
+CCCCCCCCCCCCCCCCOC1OC(CS(=O)(=O)O)C(O)C(O)C1O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt which is the monosodium salt of 2-palmitoyl-3-hydroxy-2-stearoylpentadecanoic acid. It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antiseptic properties. It has a role as a metabolite and an antiseptic drug. It contains a 2-palmitoyl-3-hydroxy-2-stearoylpentadecanoate.'}
+CCCCOc1cc(C[S+]2CCCC2)c(OC)cc1C[S+]1CCCC1.[Cl-],CI,0,{'generated_text': 'The molecule is the hydrochloride salt of dihydrosulfuronium. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a hydrochloride and an organic salt. It contains a dihydrosulfonium.'}
+COc1ccc2c(c1)OC1(OCCO1)C1C2CCC2(C)C1CCC21OCCO1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-dihydro-2,1-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyethyl)-1,3-dioxolan-4-yl group and at position 5 by a 2-(2-hydroxyethoxy)ethyl group. A very rare type of isoflavanone found in Dysphania incarnata and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an ether and a member of phenols.'}"
+CC(=O)N(C)c1ccc2c(ccc[n+]2[O-])c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an organic cation that is 1,2,3,4-tetrahydroisoquinoline in which the nitrogens have been replaced by methyl groups. It is a conjugate acid of a 1,2,3,4-tetrahydroisoquinoline(1-).'}"
+CC(=O)N(C)c1ccc2ncccc2c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide and a nitrile. It has a role as an antiparkinson drug, a dopamine agonist and an antidyskinesia agent.'}"
+COCC(C#N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrofurans that is 3-methyl-2-oxo-1,2,3,4,7,8-hexahydrotetrahydrofuran-1(3H)-one which is substituted at positions 2, 4, and 7 by hydroxy, 2-methoxyethyl, and carboxymethyl groups, respectively and in which the carboxy group at position 4 has undergone formal condensation with the amino group of 3-amino-N-(2-hydroxyethyl)amino group. It is a tetrahydrofuranone, a nitrile, a primary amino compound, a cyclic ketone, a tertiary alcohol and a member of tetrahydrofurans.'}"
+CN1Nc2ccccc2CC1=O,CI,0,{'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.'}
+COc1ccc(Cc2c(O)nnc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a methoxy group at position 3 and a 3-(1,3-benzodioxol-5-yl)propyl group at position 2 respectively. It is an epoxide and a member of benzodioxoles. It derives from a hydride of a styrene.'}"
+COc1ccc(C=NN2C(=O)Cc3ccccc32)cc1,CI,0,"{'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 a p-methoxyphenyl, methyl, and oxo groups, respectively. A fungicide used to control powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a monomethoxybenzene and a methyl ketone.'}"
+O=C1Cc2ccccc2N1N=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide.'}"
+COC1OC2CCN(C(=O)OCc3ccccc3)C2C1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is the methyl ester of 2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. A phosphorodiamide is a carcinogen that is isolated from marine corals. It has a role as a carcinogenic agent and a mutagen. It is a phosphorodiamide, a member of pyrrolizines, an aromatic ether and a tertiary amino compound.'}"
+O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which the exocyclic amino hydrogens are replaced by methyl and bromines. A fungicide used to control 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 benzothiazoles, a diamine and an organobromine compound.'}"
+S=c1[nH]c2ccc(Br)cc2c(=S)n1-c1ccccc1,CI,0,"{'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-bromo-2-(methylthio)naphthalen-1-yl group. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use within the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a member of naphthalenes, an organobromine compound and an olefinic compound. It is a conjugate acid of a zolasartan(1-).'}"
+O=c1c2ccccc2[nH]c(=S)n1-c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which the exocyclic amino hydrogens are replaced by methyl and 4-bromophenyl groups. It is a benzothiazole and an organobromine compound.'}"
+O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-bromo-2-thienyl group. It is a member of benzothiazoles, an organobromine compound and a member of thiophenes.'}"
+O=C(O)CNC(=O)Cn1[se]c2ccccc2c1=O,CM,1,{'generated_text': 'The molecule is a member of the class of selenocysteines that is selenocysteine in which the hydrogen attached to selenium is replaced by a methyl group. It has a role as a plant metabolite. It is a member of selenocysteines and a methyl ester. It derives from a selenocysteine.'}
+CCCCCCCCCCCCNC(=O)c1ccc([Se][Se]c2ccc(C(=O)NCCCCCCCCCCCC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by methyl groups and at position 2 by a tridecyl group. It has a role as a bacterial metabolite. It is a member of dithianes, an organoselenium compound and a thioester.'}"
+COCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1cnc2nc(N)nc(O)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is entinostat in which the two ethyl groups attached to the nitrogen have been replaced by hydrogen and morpholin-4-yl groups while the third has been replaced by a 2-(dimethylamino)ethyl group. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an anti-HIV-1 agent. It is a member of morpholines, a member of oxindoles, a tertiary amino compound, a morpholine derivative and an ether. It derives from an entinostat.'}"
+CCOC(=O)NC1C2CC(=O)OC(O2)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by an ethoxycarbonyl group at position 2 and by a 2-oxopropan-2-yl group at position 5. It is a member of oxazolidines, an ether and an olefinic compound.'}"
+COc1ccc(COCC(Cn2ccnc2)OCc2ccc(C(=O)O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is octanoic acid substituted by a [3-(4-methoxyphenoxy)propyl]oxy group at position 2. It has a role as a metabolite. It is a hydroxy monocarboxylic acid, an aromatic ether and a tertiary alcohol.'}"
+COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C3OC(c4ccccc4)OC32)C1O,CI,0,"{'generated_text': 'The molecule is an epoxide isolated from the marine sponge Phakellia flabellata and Acanthella costata. It exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a benzoate ester.'}"
+Cc1ccc2oc(=O)c3c(O)c4cccc(OC5OC(C)C6OC(c7ccccc7)OC6C5OC5OC(C)C(O)C(O)C5O)c4c4oc(=O)c1c2c34,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterohexacyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.'}"
+Cl.O=C1OC(CCCl)(c2ccccc2)CC1CN1CCOCC1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 2-(dimethylamino)ethyl group. It is an ether and a member of morpholines. It derives from a morpholine.'}
+O=C(O)Cc1cccc2c(=O)c3cccc([N+](=O)[O-])c3oc12.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of equimolar amounts of cyclohexidine and sodium. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a cyclohexidine(1-).'}
+Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.'}"
+Cl.O=[N+]([O-])c1cccc2nccc(NCCCO)c12,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of hydrazine with the hydrazino group of 4'-hydroxymethyl-2'-methoxybenzylidene hydrazide. It has a role as a chelator. It is a member of hydrazines, a member of pyridines, a tertiary amino compound and a hydroxamic acid. It derives from a hydrazine.""}"
+COc1ccc([N+](=O)[O-])c2c(NCC(O)CO)ccnc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of hydrogen chloride and ammonia. A reversible cholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains an ammonia.'}"
+CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(Br)ccc21.[I-],CI,0,{'generated_text': 'The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).'}
+Cl.O=[N+]([O-])c1nccn1CCCNc1c2ccccc2nc2ccccc12,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.'}
+CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(N)CSSCC(C(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)C)NC1=O,CI,0,"{'generated_text': 'The molecule is a tetrapeptide composed of L-asparagine, L-leucine, L-arginine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-arginine and a glycine.'}"
+C=CCC1CCN(C=C)C1=O,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the only substituent is a 2-methylbut-3-en-1-yl group at position 5. It is a member of pyrrolidines and an enamine.'}
+N#Cc1c(-c2ccco2)cc(-c2ccc(N)cc2)nc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrofurans that is 1,2,3,4-tetrahydrofuran substituted by a 2-hydroxy-3-(hydroxymethyl)but-1-yn-1-yl group at position 5. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a plant metabolite. It is a member of tetrahydrofurans, a nitrile and a secondary alcohol.'}"
+CC(=O)OCC1OC(n2c(-c3ccccc3)cc(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexane-1,2,3,4-tetrahydro-1H-pyrrolo[2,3-b]pyridine-3,5-dione substituted by acetyloxy groups at positions 2 and 6, a hydroxy group at position 4 and a 2-acetoxyethyl group at position 3. It is a nitrile, a carboxylic ester, an acetate ester and a cyclic ketone.'}"
+CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is alanine in which the hydroxy hydrogen has been replaced by a propionyl group. It has a role as a vasodilator agent. It is a nitrile, a beta-ketoester, a member of acetamides, a cyclic ketone and an olefinic compound. It derives from an alanine.'}"
+COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazoles, a member of furans, an olefinic compound, an organic heterotricyclic compound, a polyether and an olefinic compound. It derives from a curcumin.'}"
+CC(=O)OCC1OC(n2c(-c3ccc(N)cc3)cc(-c3ccco3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexane-1,2,3,4-tetrahydro-1H-pyrrolo[2,3-b]pyridine-3,5-dione substituted by acetyloxy groups at positions 2 and 6, a 2-amino-2-carboxyethyl group at position 5 and a 3-acetoxy-4-(2-oxoethyl)phenyl group at position 3. It is a nitrile, a member of pyrroles, a ketone, a primary amino compound, a cyclic acetal and a nitrile.'}"
+N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 1,3-dihydro-2,1-benzoxazole substituted at position 2 by a 2-(2,4-dihydroxy-5-methylphenyl)-3-oxoprop-1-en-3-yl group. It is a member of 1,3-benzoxazoles, a deoxy hexoside, an aromatic ether and a cyclic ketone.'}"
+Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2C2OC(CO)C(O)C(O)C2O)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-hydroxy-4-methylphenyl group at position 4 and a hydroxymethyl group at position 5. 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 morpholines, a member of phenols and a nitrile.'}"
+O=C1C2ON(c3ccccc3)C(c3ccccc3F)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccccc5F)C4C3=O)cc2)cc1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is 6H-pyrido[1,2-a:3,4-b']diindole substituted by a 2,4-difluorophenyl group at position 6, a cyclopropyl group at position 4, a fluoro group at position 5 and a 4-methylpiperazin-1-yl group at position 2. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic heteropentacyclic compound, a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a cyclopropanecarboxylate ester.""}"
+CON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl,CA,1,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is 1,3-thioxanthene in which the hydrogens at positions 2, 5, and 6 have been replaced by methyl, methyl, and p-chlorophenyl groups, respectively. A fungicide used to control a range of diseases including downy mildew and blight. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of thioxanthenes and a member of monochlorobenzenes.'}"
+C=C1CCc2occ(C)c2C2C1C1=C(CC(C)C1=O)C1OC12C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by methyl groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-diketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+CCOC(=O)Cc1nc(Cl)c2c(C)c(C)sc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 2-oxindole carrying a 2-chloro-4-(methylsulfanyl)-1,3-thiazol-5-yl substituent at position 3. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of thiazolidines, a tertiary amino compound, a member of 1,3-thiazoles and an ethyl ester. It derives from a 2-oxindole.'}"
+COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dihydroxy-6-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.'}"
+OCCCCCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is 1-methylidenecyclohexane in which a hydrogen attached to one of the carbons is replaced by a cyclohexyl group and the remaining hydrogens are replaced by a methyl group and a 4-hydroxy-5-(4-hydroxypentyl)-2-furyl group. It is a tertiary alcohol, a member of furans and a diol.'}"
+Clc1ccc(SC(C=CNNC2=NC(c3ccccc3)C(c3ccccc3)=NN2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3,4-tetrahydrothiadiazole which is substituted at positions 3 and 5 by phenyl and (1,2,4-triazol-1-yl)methyl groups, respectively. It is a member of thiadiazoles, a member of triazoles, a tertiary alcohol and a member of pyridines.'}"
+CC=CC=NN(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxy-3-methylpyrazole in which the hydroxy group has been converted to the corresponding p-tosylamide. It is used in veterinary medicine for the control of pain and inflammation associated with musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a hydroxamic acid and a sulfonamide.'}"
+NC(=O)c1coc(C2OC(CO)C(O)C2O)n1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.'}"
+Nc1ncnc2c1ncn2C1OC(CSC(F)(F)F)C(O)C1O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous thiocyclam. It has a role as a sedative and an antiemetic. It contains a thiocyclam.'}
+COc1ccc(C=CC(=O)C(C)(C)CN2CCCCC2)cc1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of SKF-96365 and hydrogen chloride. It has a role as a VEGF activator. It is a hydrochloride and a SKF-96365. It contains a SKF-96365(1+).'}
+Cc1nc(Cl)nc2c1C(=O)Nc1ccccc1N2,CI,0,"{'generated_text': 'The molecule is a triazolopyridine that is [1,2,4]triazolo[3,4-a]pyridine bearing a chloro substituent at position 3 and a methyl substituent at position 6. It is a triazolopyridine and a member of monochlorobenzenes.'}"
+O=C(O)CC1OC(=O)C(Br)=C1O,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a bromo group at position 2 and a hydroxy group at position 5. It is an epoxide and an organobromine compound.'}
+Cc1nc2ccccn2c1N=Nc1ccc(C(=O)NN)cc1,CI,0,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.'}
+COC(=O)C12C3C4C1C1C2C3C41C(=O)O,CI,0,{'generated_text': 'The molecule is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional methoxy substituent at position 3. It has a role as a plant metabolite. It is an indolecarboxylic acid and an aromatic ether.'}
+COC(=O)C12C3C4C1C1C2C3C41I,CI,0,"{'generated_text': 'The molecule is an organoiodine compound that is the methyl ester of 3-iodosyloxymethylmethane. It has a role as a metabolite. It is an organoiodine compound, a member of methyl esters and a tertiary amino compound. It derives from a 3-iodosyloxymethylmethane.'}"
+CC1(C)COC(C23C4C5C2C2C3C4C52I)=N1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the 1,2-dihydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organoiodine compound and a cyclic ether.'}"
+CC(C)N(C(=O)C12C3C4C1C1C4(C#N)C3C12C#N)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,2,3,5a,6,9,10,10a-octahydrocyclopenta[jk]fluorene substituted by an isopropyl group at position 3, a cyano group at position 1 and an isopropyl group at position 2. It is isolated from the cyanobacterium, Streptomyces sp. It is a cyanobacterium, an organic heterotetracyclic compound, a nitrile and a member of cyclopropanes.'}"
+OCC12C3C4C1C1C2C3C41CO,CI,0,{'generated_text': 'The molecule is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.'}
+O=C(O)CC12C3C4C5C3C1C5C42,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a hydroxy group at position 11 and a methylenedioxy group across positions 9 and 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an oxacycle and an oxoaporphine alkaloid. It derives from an aporphine.'}"
+CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)O)C5C42)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3,6,9,16-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a carboxy group at position 6, a hydroxy group at position 13, methyl groups at positions 2, 2, 5 and 8, a 1H-pyrrolo[2,3-b]pyridin-2-yl group at position 9 and an isopropyl group at position 9. Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heteropentacyclic compound, a tertiary amino compound, a cyclic ketone, a monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.'}"
+O=C(O)C12C3C4C1C1C2C3C41I,CI,0,{'generated_text': 'The molecule is an iridium coordination entity that is the monoiridium salt of tetracycline. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a tetracycline(1+).'}
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41I)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by an isopropyl group at position 6 and by methyl groups at positions 2, 3, 7, and 10a. It is an aromatic amide, an organoiodine compound, a cyclic ketone and an organic heterotetracyclic compound.'}"
+CN(C(=O)C12C3C4C1C1C4(C#N)C3C12C(=O)O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an azetidinecarboxylic acid that is azetidine substituted by a cyano group at position 8, a tert-butyl group at position 7 and a carboxy group at position 3. It is a metabolite of the drug nefotetan. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an azetidinecarboxylic acid, a nitrile, a cyclic ketone, a tertiary amino compound, a N-acylurea and a tertiary alpha-hydroxy ketone.'}"
+CN(C(=O)C12C3C4C1(C(=O)O)C1C2C3(C(=O)O)C41C(=O)N(C)C(C)(C)C)C(C)(C)C,CI,0,{'generated_text': 'The molecule is a member of the class of tetracyclines with formula C22H23N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines.'}
+CN(C(=O)C12C3C4C1C1C2C3C41C(N)=O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and ethyl substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organonitrogen heterocyclic compound.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C(C)C)C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an N,N-dimethylcarbamoyl group at position 3. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a member of p-quinones, a cyclic terpene ketone and a tertiary carboxamide. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CC(C)N(C(=O)C12C3C4C1(I)C1C2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an N,N-dimethylcarbamoyl group at position 3. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, an organoiodine compound, a monocarboxylic acid amide, a cyclic ether, a cyclic ketone and a bridged compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CN(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C)C(C)(C)C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an alpha-tert-butyl group at position 8, and by an N,N-dimethylcarbamoyl group at position 3. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a dicarboximide, a cyclic ether, a tertiary amino compound and an alpha-terpene ketone. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CN(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an alpha-acetyl group at position 8, and by an amino group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide, an organic heteropentacyclic compound, a cyclic ketone and a cyclic ether. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+O=C1NC23C4C5C6C4C2(N1)C6C53,CI,0,{'generated_text': 'The molecule is an indolocarbazole compound having a methyl substituent at the 3-position. It has a role as a luciferin.'}
+CN(C(=O)C12C3C4C1C1C2C3C41C(O)C(C)(C)C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(O)C(C)(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an acetyl group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CN(C(=O)C12C3C4C1C1C2C3C41C(=O)C(C)(C)C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)C(C)(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an acetyl group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)O)C(C)C,CI,0,"{'generated_text': 'The molecule is an alanine derivative that is alanine substituted by a tert-butyl group at N and a 2-carboxy-2-methylpropyl group at position 3. It is a member of alanines, a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It contains a tert-butyl group. It derives from a hydride of an alanine.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(N)=O)C(C)C,CI,0,{'generated_text': 'The molecule is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion.'}
+COC(=O)C12C3C4C1C1C2C3C41C(=O)N(C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an alanine derivative that is methyl alaninate substituted by a (2,6-dimethyl-9-oxo-9,10-dihydroanthracen-2-yl) group at position 3. It is a member of anthracenes, a dicarboximide and an alanine derivative. It derives from an alanine.'}"
+CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(I)C5C42I)C(C)C,CI,0,{'generated_text': 'The molecule is an organic heteropentacyclic compound and cyanine dye that is a derivative of spirilloxanthin. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and a nitrile. It derives from a spirilloxanthin.'}
+CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(C#N)C5C42C#N)C(C)C,CI,0,{'generated_text': 'The molecule is an organic heteropentacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.'}
+CC(C)N(C(=O)C12C3C4C5(C(=O)O)C(C1C35I)C42C(=O)O)C(C)C,CI,0,"{'generated_text': 'The molecule is an organoiodine compound that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organoiodine compound, a member of acetamides, a dicarboxylic acid and a tertiary carboxamide.'}"
+CC(C)N(C(=O)C12C3C4C5(C#N)C3C1(C#N)C5C42I)C(C)C,CI,0,{'generated_text': 'The molecule is an organic heteropentacyclic compound and an organoiodine compound. It has a role as a metabolite.'}
+CN(C(=O)C12C3C4C5C3C1(C(=O)C13C6C7C8C6C1C8C73)C5C42)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterooctacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a bridged compound, an organic heterooctacyclic compound, a tertiary amino compound, a cyclic ether and a cyclic ketone. It derives from a morellin.'}"
+CC(C)N(C(=O)C12C3C4C1C1C4(C#N)C3C12C(=O)O)C(C)C,CI,0,"{'generated_text': 'The molecule is an alanine derivative that is alanine substituted by a methyl group at N-3 and by cyano groups at C-5 and C-7. It is a member of alanines, a nitrile and a monocarboxylic acid. It derives from an alanine.'}"
+CN(C(=O)C12C3C4C5C3C1(C(=O)O)C5C42)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a carboxy group at position 6, a tert-butyl group at position 9 and a hydroxy group at position 3. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an organic heteropentacyclic compound, a cyclic ketone, a monocarboxylic acid and a cyclic ether.'}"
+CC(C)N(C(=O)C12C3C4C5C3C1(C#N)C5C42)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-isoindole. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a spiro compound, a tertiary amino compound, a member of indoles and a nitrile.'}"
+CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)N(C(C)C)C(C)C)C5C42)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an N,N-dimethylcarbamoyl group at position 3. It has a role as a plant metabolite. It is an enone, a cyclic terpene ketone, an organic heteropentacyclic compound, a tertiary amino compound and a monocarboxylic acid amide. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)N(C(C)C)C(C)C)C5(C#N)C42)C(C)C,CI,0,"{'generated_text': 'The molecule is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.'}"
+COC(=O)C12C3C4C1C1C2C3C41C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the diacetate obtained by the formal condensation of the hydroxy group of 12-methyltetrahydrostyrene with acetic acid. It is a member of tetracyclines, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a 12-methyltetrahydrostyrene.'}"
+CC(C)N(C(=O)C12C3C4C1C1C2C3C41C#N)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,2,3,3a,12b-hexahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing additional cyano and isopropyl substituents at positions 2 and 5 respectively. It has a role as an antineoplastic agent and a metabolite. It is a nitrile, an organic heterotetracyclic compound, a cyclic ether, a cyclic ketone and a bridged compound.'}"
+CCC(=O)OC1C(C)CC2(OC(C)=O)C1C(OC(C)=O)C13COC(C)(C2OC(C)=O)C1C1C(CC1(C)OC(C)=O)C(OC(=O)c1ccccc1)C3=O,CI,0,"{'generated_text': 'The molecule is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a cyclohexyl(hydroxy)methyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbutanoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp.PhM-PHD-090 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.'}"
+NC(=O)C12C3C4C1C1C2C3C41C(N)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional cyano and amino substituents at positions 2 and 8 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a plant metabolite. It is an azepinoindole, a member of azepinoindoles, a nitrile and a primary amino compound.'}"
+CC(C)(C)c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O.[NaH],CM,1,{'generated_text': 'The molecule is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).'}
+CCC(=O)OC(C)CC1SCCCS1,CI,0,{'generated_text': 'The molecule is a thio-fatty acid ester that is the ethyl ester of dihydrothiophene. It has a role as a metabolite. It is a thioacetate ester and a dihydrothiophene.'}
+N#CC(=Nc1ccccc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of p-[(dimethylamino)(oxo)acetyl]-N-methylpiperidin-4-amine with the nitrogen of 2-oxoserotonin. 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 piperidines, a tertiary carboxamide, a tertiary amino compound, a member of oxolanes and a member of pyridines.'}"
+CO.OCC1OC(OCC(COCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2,2,6-trihydroxypropoxy)ethoxy group at position 4 and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an ether, a member of phenols and a secondary alcohol.'}"
+CCCCNC1=C2C(=O)NN=C2CO1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by butan-2-yl, ethyl, and hydroxy groups, respectively. A fungicide, it is used for the control of rice blast. It has a role as a fungicide, an antibacterial agent and an antifungal agrochemical. It is a pyrazolopyridine and a primary alcohol.'}"
+Cc1ccccc1NC(=O)C(=O)C(C1OC(=O)c2ccccc21)[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-nitro-2-furoic acid with the amino group of 3-amino-1-oxocyclohexane-1-carboxylic acid. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and an antimicrobial agent. It is a furoic acid, a C-nitro compound, a member of furans and a monocarboxylic acid amide.'}"
+O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(C1OC(=O)c2ccccc21)[N+](=O)[O-],CI,0,"{'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 trifluoroacetamide. It derives from a chloramphenicol.'}"
+Cc1ccc(NC(=O)C(=O)C(C2C(C)CC(=O)C2CC(=O)O)[N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is a tetrahydro-4-hydroxyphenylpyruvic acid with (1-carboxy-2-oxoethyl)amino groups at the 4- and 5-positions. It has a role as a bacterial metabolite. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate.'}
+Cc1ccc(C)c(NC(=O)C(=O)C(C2C(C)CC(=O)C2CC(=O)O)[N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of the anilino group of 2,6-diaminobenzoic acid with the carboxy group of 2-nitro-5-oxocyclohexane-1-carboxylic acid. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It is a C-nitro compound, a carboxylic ester, a dicarboxylic acid monoamide and a cyclohexanecarboxylate ester. It derives from a 2,6-diaminobenzoic acid.'}"
+COc1cc(C2=NN(C)C(c3ccc([N+](=O)[O-])o3)C2)cc(OC)c1OC,CI,0,{'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.'}
+O=C(O)COc1ccc(C(=O)C(SSC(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2C=C(c3ccc(Cl)cc3)SS2)=C2C=C(c3ccc(Cl)cc3)SS2)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is a dimer of hematin in which an iron-oxygen bond links the sulfur atoms of two molecules of 1-[2-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutanoyl]-2,6-dimethyl-4-oxo-2,3,4,5-tetrahydropyran. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic disulfide, a member of pyrans, a dichlorobenzene, a member of thiophenes and a monocarboxylic acid.'}"
+O=C(O)COc1ccc(C(=O)C(SSC(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2C=C(c3ccc(Br)cc3)SS2)=C2C=C(c3ccc(Br)cc3)SS2)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is a dimer of hematin in which an iron-oxygen bond links the sulfur atoms of two molecules of 1-[2-(2,4-dichlorophenyl)-2-hydroxy-3-oxopropyl]-2,6-dimethyl-4-oxo-6-hydroxyhexahydropyrano[3,2-g]quinolin-1-one. It is isolated from the fermentation broth of Streptomyces uncialis. It is a trichlorobenzene, a disulfide, a member of pyrans, a disulfide and an organochlorine compound.'}"
+Cc1cccc(C2=CC(=C(SSC(C(=O)c3ccc(OCC(=O)O)c(Cl)c3Cl)=C3C=C(c4cccc(C)c4)SS3)C(=O)c3ccc(OCC(=O)O)c(Cl)c3Cl)SS2)c1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is 8,9-dihydro-2H-1-benzothiazine-2,4(3H,5H)-dione which is substituted by a 3,4-dichlorobenzoyl group at position 1, a 3,4-dichlorobenzoyl group at position 5, and a 2-carboxy-2-methyl-14-phenyltetrahydro-2H-pyran groups at positions 3 and 5, and a pyran-2-yl group at position 9. It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a member of pyrans, a dicarboxylic acid, an organic disulfide, a dichlorobenzene, a cyclic ketone, a member of oxolanes and a polyketide.'}"
+O=C(O)COc1ccc(C(=O)C(SSC(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2C=C(c3ccc(F)cc3)SS2)=C2C=C(c3ccc(F)cc3)SS2)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is a dimer of a disulfide resulting from the oxidative coupling of the thiol groups of two molecules of 2,3-dichloro-1,1-dithiolane-5-sulfonic acid. It is isolated from the disulfide mineral Spongia sp. and exhibits antibacterial, antifungal and antimalarial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antimalarial. It is an organic disulfide, a member of dithiolanes, a dichlorobenzene, a thiocarbonyl compound and a disulfide.'}"
+O=C(O)COc1ccc(C(=O)C(SSC(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2C=C(c3ccccc3Cl)SS2)=C2C=C(c3ccccc3Cl)SS2)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is a dimer of hematin in which an iron-oxygen bond links the sulfur atoms of two molecules of 1-[2-(2,4-dichlorophenyl)-6-hydroxy-2-methylpropyl]-2,4,4-trimethyl-1,3-thiazole. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic disulfide, a member of 1,3-thiazoles, a dichlorobenzene, a biaryl and a member of phenols.'}"
+CC(C)(C)C1C=C(Sc2ccccc2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound resulting from the formal oxidation of the thiourea sulfur group of dibunic acid. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a thiourea acaricide, a thiourea insecticide, an organosulfur heterocyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a dibunic acid.'}"
+O=C(O)CN(CC(=O)O)Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(CN(CC(=O)O)CC(=O)O)n1,CI,0,"{'generated_text': ""The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.""}"
+C#Cc1cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)nc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1,CI,0,{'generated_text': 'The molecule is a polyamino carboxylic acid amide. It has a role as a chelator. It derives from a tetracosanoic acid.'}
+CCOC(OC(C)=O)C1C=CC(C)N(c2ccc([N+](=O)[O-])cc2)O1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 3-nitropropanoic acid with the hydroxy group of 2-(4-hydroxy-3-methylbutan-2-yl)ethanol. It is a nitro compound, a carboxylic ester and a secondary alcohol. It derives from a 3-nitropropanoic acid.'}"
+COc1ccc(C2OC(=O)c3ccnc(O)c32)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a methoxy group at position 7, a hydroxy group at position 4 and a methyl group at position 6. It has been isolated from the fungus Aspergillus oryzae. It has a role as an Aspergillus metabolite. It is an ether, a member of phenols and a cyclic ketone.'}"
+CC(C)CN(CC(C)C)C(=O)C1CCCCC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted by a carboxy group at position 6, a methyl group at position 2 and a 2-methylpropyl group at position 3. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexanone and a monocarboxylic acid.'}"
+O=C(c1nc2ccccc2nc1O)C(O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterobicyclic compound. It derives from a canthin-6-one.'}"
+O=C(Cc1ccccc1)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccccc1Cl,CI,0,{'generated_text': 'The molecule is an organoammonium salt formed from equimolar amounts of cyclohexylammonium and cyclohexylamine. It contains a cyclohexylammonium.'}
+CN(C)CCNC(=O)c1cccc(N(C)C(=O)c2ccccc2)c1[N+](=O)[O-].Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of teributaline and hydrogen chloride. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and an antipruritic drug. It contains a teributaline(1+).'}"
+Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)ccnc12.Cl.[Cl-],CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining 1,2,dimethylhydrazine with four molar equivalents of hydrochloric acid. It has a role as a bacterial metabolite. It contains a 1,2,dimethylhydrazine(4+).'}"
+Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxyimino)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of benzenes, an organochlorine compound and a monocarboxylic acid.'}"
+C=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(C(O)C(=O)c2nc3ccc(Cl)cc3nc2O)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.""}"
+CC(CC(=O)Nc1ccccc1)=NNC(N)=S,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a thioxo group at position 2 and a 2-[(5-methyl-1H-imidazol-4-yl)methyl]sulfanylethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a methyl ketone.'}"
+CC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is butanamide substituted by a dimethylamino group at position 4 and a thioxo group at position 2. It is a metabolite of the drug terbutaline. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid amide and a thiocarbonyl compound.'}
+Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-(2-hydroxycyclohexyl)pyrrolidin-2-one in which the thiol hydrogen is replaced by a [2-(piperidin-1-yl)ethyl]sulfonyl group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrrolidin-2-ones, a member of piperidines, a sulfonamide and a tertiary carboxamide.'}"
+COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O,CI,0,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.'}
+C[N+](C)(C)CC(=O)NN=C(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt that is the monochloride salt of clorazepic acid. It has a role as an anti-inflammatory drug and a prodrug. It contains a clorazepic acid.'}
+O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Br)cc2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a N-acylurea and an organobromine compound. It derives from a N-benzoylurea.'}"
+Cc1cc2c(c(C(C)(C)C)c1)O[PH](=O)Oc1c(cc(C)cc1C(C)(C)C)C2,CI,0,"{'generated_text': 'The molecule is a phosphate monoester resulting from the formal condensation of the hydroxy group of diterpenoid with the phospho group of o-orsellinic acid. It has a role as a fungal metabolite, a bacterial metabolite and an antifungal agent. It is a phosphate monoester, a tertiary alcohol and a phenol. It derives from an o-orsellinic acid. It is a conjugate acid of a phosphate(2-).'}"
+CN(C)CCNC(=O)c1cccc(NC(=O)c2ccccc2)c1[N+](=O)[O-].Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.'}
+N#CCCN(c1ccc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1,CI,0,"{'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 N-(sulfooxy)ethyl, cyclohexyl, and 3,5-dichlorophenoxy groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, a sulfone, an aromatic ether, a member of monochlorobenzenes, a tertiary amino compound and a sulfone.'}"
+O=[N+]([O-])c1ccccc1Oc1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is N-methylpyridinium having a hydroxy substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+CC(CC(=O)Nc1ccc(NC(=O)CC(C)N=NC(N)=O)cc1)N=NC(N)=O,CI,0,{'generated_text': 'The molecule is a dipeptide that is glutaurine in which the amino group on the glutamine residue has been replaced by an acetyl group. It derives from a glutaurine.'}
+O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc(Cl)cc3Cl)c(O)nc2c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the hydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic cation and a C-nitro compound. It contains a tris(1,10-phenanthroline)ruthenium(2+).'}"
+Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(C=Cc1ccc([N+](=O)[O-])cc1)=NNC(N)=S,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1,3-dihydro-2H-imidazole which is substituted at positions 1, 4, and 5 by phenyl, p-sulfanylphenyl, and methyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of imidazoles, an organosulfonate ester and a tertiary amino compound.'}"
+COc1ccc(C(O)C(=NNC(N)=S)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine-3-thiol in which the hydrogen at position 2 has been replaced by a [(2-methoxyethyl)carbamothioyl]nitrilo group. It is an aromatic ether, a member of benzotriazines, a C-nitro compound and an organic sulfide.'}"
+NC(=S)N=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a monothiocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-aminopyridine. Used for the 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 member of pyrazoles, a monothiocarboxylic acid amide, an organofluorine compound and a member of pyrazoles.'}"
+Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1N=Nc1ccc(S(=O)(=O)c2ccc(N=Nc3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(pyridin-2-yl)-1,3-dioxo-2,5-dihydro-1,8-naphthyridin-1-ium. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(pyridin-2-yl)-1,8-naphthyridin-1-ium.'}"
+CCOC(=O)C1(C(=O)OCC)CC=C(C)CC12C(=O)Nc1ccccc12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3-(isopropyloxy)-4-methyl-6-oxo-2,3,4,5-tetrahydro-1H-pyrrole-2-carboxylic acid with ethanol. It is a methyl ester, a member of pyrroles, an olefinic compound and a pyrrolecarboxylate ester.'}"
+CS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)[n+](-c3cc(-c4ccc(S(C)(=O)=O)cc4)c([O-])c(-c4ccc(S(C)(=O)=O)cc4)c3)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1,CI,0,"{'generated_text': 'The molecule is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.'}"
+CCOC(=O)C12C3C=CC(C3)C1C(=O)C1OC12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclopropanes, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.'}"
+Cc1ccc2c(c1)C1(C)c3cc(C)ccc3SP1S2,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-methyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of benzenes.'}"
+S=P1(Oc2ccccc2)NNP2(=NP(Cl)(Cl)=NP(Cl)(Cl)=N2)NN1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole substituted at positions 1 and 3 by trifluoromethyl and phenyl groups respectively. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of tetrazoles, an organofluorine compound and a tertiary amino compound.'}"
+CCCCCCCCCCCCCCCCCC(=O)OCC(C[As](=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC,CI,0,{'generated_text': 'The molecule is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional octadecyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an octadecan-1-ol.'}
+CCOC(=O)C1Nc2ccc(Cl)cc2C2OCCC12,CI,0,"{'generated_text': 'The molecule is the ethyl ester of tetrahydrophthalic acid. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of tetrahydrophthalic acids and an ethyl ester. It derives from a tetrahydrophthalic acid.'}"
+CCOC(=O)C1Nc2ccc([N+](=O)[O-])cc2C2OCCC12,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethyl 2-hydroxy-1,2,3,4-tetrahydroisoquinoline, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl 2-hydroxy-1,2,3,4-tetrahydroisoquinoline.'}"
+CCOC(=O)c1nc2ccc(Cl)cc2c2c1CCO2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-(2,2-dichlorovinyl)ethanol with ethanol. It is an ethyl ester, a dibenzoazepine, a benzyl ester and an organochlorine compound.'}"
+O=C(c1ccccc1)C1Nc2ccc(Cl)cc2C2CCCC12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a cyclohexyl group. It has a role as an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a cyclic ketone and an olefinic compound.'}"
+Cl[Si]1(Cl)Oc2ccccc2O[Si](Cl)(Cl)Oc2ccccc2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of diarsenes that is 1,2-diarsene substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of diarsenes, an organochlorine compound, a sulfide and a cyclic acetal. It derives from a hydride of a 1,2-diarsene.'}"
+CC1(C(=O)OC2OC(CO)C(O)C(O)C2O)CCCC2(C)C1CCC13CC4CC(OC4(CO)C1O)C23,CI,0,"{'generated_text': 'The molecule is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an organic heterotetracyclic compound, a cyclic hemiketal, an oxacycle, a heptaketide and a member of pyrans.'}"
+CCOC(=O)C(=Cc1cc(OC)ccc1OC)C(=O)OCC,CI,0,"{'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 ethanol respectively. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester and a diester. It derives from a phthalic acid.'}"
+CCOC(=O)C(=Cc1ccc(Oc2ccccc2)cc1)C(=O)OCC,CI,0,"{'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 ethanol respectively. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from a phthalic acid.'}"
+N#CC(C#N)=Cc1ccc(Oc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dioxo-2-azabicyclo[3.2.0]heptan-2-ylidene group which in turn is substituted by a pyridin-4-yl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of pyridines, a nitrile and a monocarboxylic acid amide. It derives from a cyanamide.'}"
+CC(C)(C)C(=O)C=Cc1ccc(Oc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-2(5H)-one substituted by a 4-methylphenyl group at position 5, a tert-butyl group at position 3 and a hydroxy group at position 4. It has a role as a plant metabolite. It is a member of furans, a tertiary alcohol and an olefinic compound.'}"
+CC(C)(C)C(=O)C=Cc1cccc(Oc2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-2(5H)-one substituted by a tert-butyl group at position 5 and a 1-hydroxy-2-methylbutyl group at position 2. 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 tertiary alcohol, a cyclic ketone and a member of furans.'}"
+CCOC(=O)C(=Cc1ccccn1)C(=O)c1ccccc1,CI,0,"{'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 ethanol respectively. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from a phthalic acid.'}"
+CN(C)c1ccc(C=C(C#N)C(=O)c2ccccc2)cc1Br,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 4-bromo-3-methoxyphenyl group while a second hydrogen has been replaced by a 4-methylpent-3-en-1-yl group. It is a specific sesquiterpenoid for the control of specific alpha-adrenergic agonists (AFGs). It has a role as an anti-ulcer drug and a calcium channel blocker. It is a member of bromobenzenes and a nitrile.'}
+CN(C)c1ccc(C=CC(=O)C(C)(C)C)cc1Br,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is propan-1-one substituted at position 3 by a bromo group. 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. It is a tertiary amino compound and an organobromine compound.'}"
+CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)C(=O)c1ccccc1,CI,0,{'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 ethanol respectively. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a phthalic acid.'}
+COc1cc(C=C(C#N)C(=O)c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 3,4-dimethoxyphenyl group while a second hydrogen is replaced by a 3-(3,4-dimethoxyphenyl)prop-1-en-1-yl group. It is a nitrile, a dimethoxybenzene and a terminal acetylenic compound.'}"
+O=C1CCC(O)Cc2ccc(O)c(c2)-c2cc(ccc2O)CC1O,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.'}"
+CC1(C)c2ccccc2N2OC3C(=O)N(c4ccccc4)C(=O)C3C21c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 10,11-dihydro-2H-pyrazolo[4,3-c]quinolin-3-one which is substituted at positions 2, 4, and 8 by phenyl, methyl, and oxo groups, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is a pyrazoloquinoline, a cyclic ketone, a member of quinolines and a tertiary amino compound.'}"
+O=C1C(c2ccc(Cl)cc2)C2CC=CC2N1O,CI,0,"{'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.'}"
+CCCCNC(=NC#N)NCCCC,CI,0,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an ethyl group. It is a primary amino compound and an aliphatic nitrile.'}
+CNS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a methyl substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.'}"
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the carboxylic group of 4-bromo-3-(methylsulfonyl)-1,3-benzothiazol-2-amine with the amino group of 2-amino-3-bromobenzoic acid. It is a sulfonamide, an organobromine compound, a member of benzothiazoles and a secondary amino compound.'}"
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-methylpropyl)-1,2-naphthylamine. It has a role as a herbicide. It is a sulfonamide, a member of naphthalenes and a tertiary amino compound. It derives from a 3-(2-methylpropyl)-1,2-naphthylamine.'}"
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolone that is 1,2-dihydropyrazol-3-one which is substituted at positions 2, 4, and 5 by methyl, oxo, and nitro groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is an organic sulfate salt obtained by combining equimolar amounts of sulfisoxazole and benzenesulfonic acid. It has a role as an antibacterial drug. It contains a sulfisoxazole.'}
+CC(=O)Nc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-acetamido-2-oxoethyl substituents and the sulfonyl a 4-acetamidophenyl group. It is a sulfonamide and a member of acetamides.'}
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide compound having a 4-tolyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.'}"
+CS(=O)(=O)NN=CCN1C(=O)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an acetyl group, while a hydrogen attached to the other nitrogen has been replaced by a 6-methylpyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide to control grass weeds in cereal crops. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ketone.'}"
+COc1ccc(S(=O)(=O)NN=C(C)CN2C(=O)c3ccccc3C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 5, and by a sulfamoyl group at position 6. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of pyrazolidines, a sulfonamide and a member of benzenes.'}"
+O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.'}"
+O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.'}"
+CC(CN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 1, 4, and 5 by (1-fluoroethyl)nitrilo, methyl, and cyclohexyl groups, respectively. It is a sulfonamide, a member of cyclohexanones, a tertiary carboxamide and a member of monofluorobenzenes.'}"
+CC1=NN(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine that is N-(2,6-difluorobenzoyl)piperidine in which the amide nitrogen is replaced by a 4-(2-nitrooxyethyl)-3,5-difluorobenzoyl group. A prodrug for BRAF, it is used for the treatment of hepatitis B. It has a role as a prodrug, an antiviral drug, an anti-HBV agent, an antiviral drug, a prodrug and a hepatitis B receptor agonist. It is a N-acylpiperidine, a C-nitro compound, a member of furans, a member of indoles and a mesotriazene derivative.'}"
+N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2cc(Cc3ccc(O)c(C(=O)O)c3)c(O)c(C(=O)O)c2)C=CC1=O,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid, an organic heterotricyclic compound and a member of phenols. It has a role as a metabolite. It derives from a hydride of a tricarboxylic acid.'}"
+CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1cc2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is tetrazolium substituted with a bromo, two methyl groups, a hydroxy group and a nitro group at position 2. It has a role as a dye. It is an organic cation and a xanthene dye.'}"
+COc1cccc(C2CC23C(=O)NC(=O)NC3=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two methoxy substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.'}"
+CCCC[Sn](CCCC)(OC(=O)c1cccnc1SC)OC(=O)c1cccnc1SC,CI,0,"{'generated_text': 'The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a methyl group. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is an organotin compound, an organotin ester and a thioester. It derives from a triphenylstannane.'}"
+CCSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by ethyl and (3-thienyl)sulfanyl groups. An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It is a member of imidazolines, an organic sulfide and an imidazole antifungal drug.'}"
+CCOC(=O)C1(Br)C(c2ccccc2)NC(=O)N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1(C)Br,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation of the carboxy group of (2,2-dibromovinyl)acetic acid with the hydroxy group of 3-bromo-4-(3-hydroxy-2-methylpropyl)piperidine. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes, a cyclopropanecarboxylate ester, an organobromine compound, a member of pyrrolidines and an ethyl ester. It derives from a 2,2-dibromovinyl)acetic acid.'}"
+Cc1cn(C2CCCCC2O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is the conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid.'}"
+O=C(O)C1OCCOCCOC(C(=O)O)C(C(=O)O)OCCOCCOC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.'}"
+CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=S)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a cyclohexyl and a 2-(1,3-thiazol-4-yl)-2-oxoethyl group at the nitrogen atom. It is a monocarboxylic acid amide, a member of thiophenes and a member of pyrroles.'}"
+Nc1nc[n+](Cc2ccccc2CCO)c2[nH]cnc12,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is pyridinium having a hydroxymethyl group at the 1-position and a 2-hydroxyethyl group at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+CC1=NOCC1=NNc1ccc(C(C)=NC2C3CC4CC(C3)CC2C4)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-methylpropan-2-yl group at position 3, a cyclopropyl group at position 1 and a 1-naphthyl group at position 5. It is a member of cyclopropanes, a member of pyrazoles and a member of naphthalenes.'}"
+COC(=O)C(Cl)=C1CC1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-chloro-5-methoxybenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a member of monochlorobenzenes. It derives from a 2-chloro-5-methoxybenzoic acid.'}
+CON(C)C(=O)CCCO,CI,0,{'generated_text': 'The molecule is a beta-alanine derivative that is the methyl ester of 3-aminopropanoic acid. It is a methyl ester and a beta-alanine derivative.'}
+CC(=O)OCC(c1ccccc1)N1C(=O)C(OC(C)=O)C(OC(C)=O)C1=O,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dioxodihydrofuran-3-yl groups. It is a proinsecticide (via hydrolysis of the ethyl carbonate group to afford the corresponding 2-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.'}"
+COC1=C(C2=NC(C)(C)CO2)c2ccccc2C(CC=C[Si](C)(C)C)C1,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-[p-(tert-butylimino)phenyl]butyl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of benzenes, a tertiary alcohol, a member of benzenes and an organosilicon compound.'}"
+COC1=CC(=O)c2ccccc2C1(C)C1=NC(C)(C)CO1,CI,0,"{'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 member of cyclohexanones, an enone and a primary alcohol.'}"
+CC(C)C1=CC(=O)C(C)(C2=NC(C)(C)CO2)c2ccccc21,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a 3,4-dimethyl-2H-pyran group across positions 3 and 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine, a pyridine alkaloid and a member of octahydronaphthalenes. It derives from a hydride of a 2,2'-bipyridine.""}"
+COC1=CC(=O)c2ccc(C(C)C)cc2C1(C)C1=NC(C)(C)CO1,CI,0,"{'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, an enone and a primary alcohol.'}"
+CC1=CC(=O)C(C)(C2=NC(C)(C)CO2)c2ccccc21,CM,1,"{'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.'}"
+CC1(C)COC(C2(C)C(=O)C=C(c3ccccc3)c3ccccc32)=N1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-hydroxycyclohexyl substituents at positions 3 and 8 respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent, a muscarinic antagonist, a serotonergic antagonist, a muscarinic antagonist, a sedative and a drug allergen. It is an azaspiro compound, a member of cyclohexanones, a member of pyrroles and a tertiary amino compound.'}"
+Cc1ccc(N(C(=O)CC(=O)NN=Cc2ccccc2O)C(=O)c2ccccc2)cc1,CI,0,"{'generated_text': ""The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dihydroxyphenyl and 4-oxobutyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.""}"
+Cc1ncc([N+](=O)[O-])n1CCNC(=O)Cn1ccnc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a tripeptide resulting from the formal condensation of the carboxy group of N-(5-nitro-2-furyl)proline with the amino group of glycine. It is a tripeptide, a C-nitro compound and a member of furans.'}"
+CC1=C(c2ccccc2)CON(c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 1-phenylprop-1-en-1-yl group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a member of naphthalenes and a tertiary amine. It is a conjugate base of a 1-(1-phenylprop-1-en-1-yl)-1-(1-phenylpropyl)-1-(1-phenylpropyl)-1-(1-phenylpropyl)-1-(1-phenylpropyl)-1-(1-phenylpropyl)-1-(1-phenylpropyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-(propyl)-1-en-1-ylamine.'}"
+N#Cc1ccc(C2OCC3CC=CCC3CO2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an additional (4-hydroxyphenyl)methyl substituent at position 2. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a benzoxazole, a cyclic ketal and a member of phenols.'}"
+Cn1cc(C(=O)C2CCCCC2)ccc1=O,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which one of the hydrogens at position 2 is substituted by a methyl group. It is a cyclic ketone and an alicyclic ketone.'}
+Cn1cc(C(=O)c2ccccc2)ccc1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a methyl group and at position 5 by a cyclohexyl group.'}"
+CC1=COC(=O)c2ccccc2N1,CI,0,"{'generated_text': 'The molecule is a pyridone that is 2-pyridone substituted at positions 1 and 5 by a methyl group and an oxo group respectively. It has a role as a metabolite. It is a tautomer of a 2-methyl-2-oxo-1,5-dihydropyridine.'}"
+CC(C)(C)C1COC2(c3ccccc3)C3CC3C(=O)N12,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]decan-2-one carrying additional tert-butyl and cyclopentyl substituents at positions 7 and 9 respectively. It has a role as a metabolite. It is an oxaspiro compound, a lactam and an organic heterobicyclic compound.'}"
+O=C1OCCN(c2cccc(Cl)c2)CCO1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-chloro-4-methoxyphenyl group at the nitrogen atom. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of morpholines and a member of monochlorobenzenes.'}
+CC1CN(c2ccc(Cl)cc2)CC(C)OC(=O)O1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl 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, a carbamate fungicide and a pyridazinone. It derives from a 3-(dimethylamino)propylcarbamic acid.'}"
+NC(=O)NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboximide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+Cc1cc(C)c(C(=O)C(C)C(c2ccccc2)c2ccc(Cl)cc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by a 2-chloro-4-(2,4-dimethylphenyl)butan-2-yl group at position 4, a methyl group at position 2 and a 1-phenylpropan-2-yl group at position 6 respectively. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite. It is a member of cyclohexenones, an enone and a member of monochlorobenzenes.'}"
+O=c1nc(-c2ccccc2)scc1-c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclohexene that is cyclohex-1-ene-1-carboxylic acid which is substituted by a phenylsulfanediyl group at position 1 and by a methyl group at position 4. It is an aryl sulfide and a cyclohexene.'}
+C=CCC1(C(C)C(OC(C)=O)c2cc(OC)c(OC)c(OC)c2)CC(OC)CCC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dimethoxycyclohex-2-en-1-one substituted by a N-[2-(3,5-dimethoxyphenyl)propan-2-yl]-2-hydroxyethyl group at position 1. It is a cyclic ketone, an ether and a member of phenols.'}"
+COC(=O)C(C(=O)C(=O)Nc1nc2ccc(OC)cc2s1)c1cnc2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxylate ester that is the methyl ester of cloransulam. It is a methyl ester, a member of pyrrolidines, a sulfonamide, a tertiary carboxamide and a member of benzenes. It derives from a cloransulam.'}"
+O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21,CI,0,"{'generated_text': ""The molecule is a 1,1'-biphenyl that is 1,1'-biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replaced by methyl, acetoxy, and (2-carboxy-2-oxoethyl) groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of 1,1'-biphenyls, an acetate ester, a carboxamidine, a member of monochlorobenzenes and a tertiary carboxamide.""}"
+OCCN1CCN2C=C(C3CCCC4N(CCO)CCN34)CCC21,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,9,10,10a-octahydro-2H-pyrrolo[3,2,1-ij]quinoline substituted by a 1-hydroxyethyl group at position 3, a methyl group at position 6 and a hydroxy group at position 10. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a N-alkylpiperazine, a N-arylpiperazine and a member of phenols.'}"
+NN1C(=O)C(CCO)SC1=NN=C1SC(CCO)C(=O)N1N,CI,0,"{'generated_text': 'The molecule is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.'}"
+CC(=O)OC(OC(C)=O)c1ncccc1C(=O)OC(C)C,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the diester obtained by the formal condensation of the carboxy groups of acetic acid with the hydroxy groups of 2,4,6-trimethyl-1,3-oxazolidine-5-carboxylic acid. It is a cyclopropanecarboxylate ester and a diester. It derives from an 2,4,6-trimethyl-1,3-oxazolidine-5-carboxylic acid.'}"
+CC(C)OC(=O)c1cccnc1C=NO,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,2-oxazole that is isoxazole in which the hydrogen at position 2 is replaced by a hydroxy group. A herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of isoxazoles and a hydroxy-1,2-oxazole.'}"
+CC1(C)COC(c2cccnc2C=NO)=N1,CI,0,{'generated_text': 'The molecule is a member of the class of isoxazoles that is isoxazole in which the hydrogen at position 2 has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of isoxazoles and a secondary alcohol.'}
+CC(C)(C)OC(=O)c1cccnc1C=NO,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,2-oxazole that is isobutyric acid in which the hydrogen at position 2 is replaced by a hydroxy group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a member of isoxazoles, a hydroxy-1,2-oxazole and a tertiary alcohol. It derives from an isobutyric acid.'}"
+C(=NOCc1ccccc1)c1ncccc1C1OCCO1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is N-(2-furyl)ethanimidamide in which the hydrogen attached to the nitrogen has been replaced by a 5-oxo-4H-chromen-4-yl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a herbicide. It is an oxazolidinone, a member of furans and a member of phenols.'}"
+COC(OC)c1cccnc1C,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has a role as a fungal metabolite, a plant metabolite and an animal metabolite. It is a benzoate ester, a methyl ester, a secondary alcohol and a substituted aniline. It derives from a N-methylanthranilic acid.'}"
+CN(C)C(=O)Oc1ccc(C=NO)[n+](C)c1.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monoiodide salt of methylguanidine. It is a quaternary ammonium salt, an organic iodide salt and a methyl ester. It contains a methylguanidine.'}"
+CCN(CC)C(=O)Oc1ccc(COC(C)=O)nc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester obtained by the formal condensation of ethyl(methyl)carbamic acid with the hydroxy group of 3-hydroxy-1-diethylpyrrolidin-1-ol. It has a role as a metabolite. It is a member of pyrrolidines, a carbamate ester and a diester.'}"
+CC(=O)OCc1cc(OC(C)=O)cnc1COC(C)=O,CI,0,{'generated_text': 'The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of acetophenone. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and an acetate ester.'}
+CCOC(=O)C(=Cc1cccnc1C)C(=O)OCC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-methyl-3-oxocyclohexanecarboxylic acid with ethanol. It has a role as a plant metabolite. It is a methyl ester and an ethyl ester. It derives from a cyclohexanecarboxylic acid.'}
+CCN(CC)C(=O)Oc1ccc(C=NO)nc1,CI,0,{'generated_text': 'The molecule is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.'}
+CC(=O)ON=Cc1ncccc1OC(C)=O,CI,0,{'generated_text': 'The molecule is a carbamate ester that is the O-acetyl derivative of 1-methylpyridin-2-one. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is an acetate ester and a member of pyridines.'}
+CC(=O)OCc1ncccc1C(OC(C)=O)OC(C)=O,CI,0,"{'generated_text': 'The molecule is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid.'}"
+C[N+]1=C(c2ccc[n+](C)c2C=NO)OCC1(C)C.[I-],CI,0,"{'generated_text': 'The molecule is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 5-[(4-hydroxy-3-methyl-1-(pyridinium-4-yl)-1,2-oxazol-5-yl]methyl.'}"
+CC(=O)ON=Cc1ncccc1CO,CI,0,{'generated_text': 'The molecule is an acetylcholine obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of ethanol. It has a role as a metabolite. It derives from an acetic acid.'}
+O=S1Cc2nc3ccccc3n2C1c1c(F)cccc1F,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-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 phenothiazine antipsychotic drug, a dopaminergic antagonist and an anticoronaviral agent. It is a member of phenothiazines, an organofluorine compound and an aromatic ketone. It derives from a hydride of a 10H-phenothiazine.'}"
+COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(CO)c1-c1c(CO)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a [2-(2,4-dimethoxyphenyl)ethoxy]methyl group at position 2 and a 2,6-dimethoxyphenyl group at position 5. It is a member of oxolanes, an aromatic ether and a dimethoxybenzene.'}"
+Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-chlorophenyl, and methyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an organochlorine compound and a member of monochlorobenzenes. It is a conjugate base of a PF-670462 free base(2+).'}"
+COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-methoxyphenyl, p-nitrophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a member of pyrazoles, a C-nitro compound, a member of pyrimidines and a monomethoxybenzene.'}"
+O=[N+]([O-])c1ccc(-n2nnc(C3=NCCCN3)c2-c2ccc(Cl)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of alogliptin and nitric acid. Used for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It contains an alogliptin(1+).'}
+COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1,CI,0,"{'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, p-chlorophenyl, and (2-methoxyphenyl)nitrilo groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.'}"
+Clc1ccc(-n2nnc(C3=NCCCN3)c2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(2,4-diaminophenyl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It is a member of piperidines, a member of benzenes, an olefinic compound and a monocarboxylic acid amide.'}"
+Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 2,4-dichlorophenyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of cyclopentanols, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1,CI,0,"{'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-3-yl group, methyl group and p-methoxyphenyl group, respectively. It is a type 2 (non-specific) kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of pyridines, a tertiary amino compound and an aromatic ether.'}"
+Cc1cc(C)c(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCN2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)oxy group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organochlorine compound, a tertiary amino compound and a dichlorobenzene.'}"
+CCOC(=O)C(C(=O)c1ccccc1)=C1NCCN1,CM,1,"{'generated_text': 'The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by ethoxycarbonyl, methyl, and oxo groups, respectively. It is a quinolone, an ethyl ester, a secondary amino compound, a tertiary amino compound and an alpha-amino acid ester.'}"
+CC(=O)C=C1Nc2ccccc2N1,CI,0,"{'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.'}"
+Nc1ccc2c(SCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CSc3c4ccccc4nc4cc(N)ccc34)c3ccccc3nc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 3-(2-aminopyridin-2-yl)-1-methyl-1H-benzimidazole-5-carboxylic acid with the primary amino group of 2-amino-5-cyano-3-[4-(pyridin-4-yl)piperazin-1-yl]methylsulfanyl-1,3-benzimidazole-5-carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, a pyridinecarboxamide, a member of pyridines and a member of benzamides.'}"
+O=[N+]([O-])c1ccc2c(Nc3ccccc3-c3ccccc3Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc34)c3ccccc3nc2c1,CI,0,"{'generated_text': 'The molecule is a nitro compound that is the tetracyclic hapalindole skeleton substituted with a nitro group at each of the positions 2, 3, 5, and 8. It is a hapalindole, a nitro compound and a tetracyclic hapalindole.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(NC(OC)c2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+COc1ccc(Nc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dimethoxy-4-(trifluoromethyl)phenyl, methoxy, and amino groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an aminopyrimidine, a member of (trifluoromethyl)benzenes and an aromatic ether.'}"
+O=C(c1ccccc1)c1ccc(OCCOc2ccc(Nc3ccccc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.'}"
+CCC(CC)n1cc(C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)c2cn(C(CC)CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic hydroxamic acid and a methyl ester.'}"
+COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1([O-])CC2,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the 4-methoxyphenyl ester of glaucine. It has a role as a muscarinic antagonist, an antiemetic and a cholinergic antagonist. It is a quaternary ammonium salt, a methyl ester and an organic heterotricyclic compound. It contains a glaucine.'}"
+COc1ccc(OC)c(CCc2cc(OC)c(OC)cc2C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a methylidene group at position 5 and a 4-methoxyphenyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a member of phenols and a monomethoxybenzene.'}"
+O=C1CC2C(CCC23CCCC3)N1,CI,0,"{'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 quinoline class. It is a saturated organic heteromonocyclic parent, a member of quinolines, an azacycloalkane and a member of cyclopropanes.'}"
+CCOC(=O)C(C=O)=[N+]1c2ccccc2N(C)[C-]1C,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethyl 2-methyl-1,2-dihydropyridine-3,5-dicarboxylate, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl 2-methyl-1,2-dihydropyridine-3,5-dicarboxylate.'}"
+CCOC(=O)C(C(=O)c1ccccc1)=[N+]1c2ccccc2N(C)[C-]1C,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate.'}"
+Cc1ncc([N+](=O)[O-])n1CC(O)Cn1ccnc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an N-nitro compound that is a nitroso compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitroso 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.'}"
+COCCOCOC(CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1,CI,0,{'generated_text': 'The molecule is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.'}
+c1ccc(OCCSCCCCCCCCCCSCCOc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylpentadecyl ether. It has a role as a plant metabolite.'}
+O=C(C=Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-2H-pyrrol-2-yl]benzene-1-carboxylic acid with the primary amino group of N-(2,3-dihydro-1,4-benzodioxin-2-yl)methanamine. It is an ergot alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has a role as a metabolite, an antiviral agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a marine metabolite. It is a tertiary carboxamide, a member of pyrroles, a cyclic ketone, an ether, a member of piperidines and a tertiary amino compound.'}"
+O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 4-chlorophenyl group at position 5, a cyclopropyl group at position 1 and a 2-(1,3-benzodioxol-5-yl)-2-methylbutyl group at position 3. It is a member of 1,3-benzodioxoles, a N-acylpiperidine, a tertiary carboxamide and a member of monochlorobenzenes.'}"
+CCOC(=O)C1=NC(c2ccccc2)(c2ccccc2)OC1=C(Cl)Cl,CI,0,"{'generated_text': 'The molecule is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It derives from a clofibric acid.'}"
+O=C1C2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)C3Cc4ccccc4CN3C2=O)CC1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).'}"
+Cc1cc(N(CCC#N)CCC#N)ccc1C(Sc1ccccc1)=C(NC(=O)C=Cc1ccccc1)C(=O)Sc1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-pentan-3-ylidene and cyano groups, respectively. It is a nitrile, a nitrile and an aliphatic nitrile. It derives from an acetonitrile.'}"
+Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(NC(=O)c2ccc(N=Cc3ccc(N(CCC#N)S(C)(=O)=O)cc3C)cc2)C1=O,CI,0,"{'generated_text': 'The molecule is an organochlorine compound, a nitrile, a sulfonamide and a member of pyrazoles. It has a role as an antibacterial drug, an antiseptic drug and a topoisomerase IV inhibitor.'}"
+CC(C)ON=Cc1cc(NC(=S)OC(C)C)ccc1Cl,CA,1,{'generated_text': 'The molecule is a hydroxamic acid that is N-methyl-2-propanamide in which the pro-R hydrogen at position 2 is replaced by a [(2-chloroethoxy)carbonyl]amino group. A selective post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a hydroxamic acid and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).'}
+CC(=O)OCC1OC(Nc2[nH]c(=O)n(C)c(=O)c2-c2csc(=N)[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a 2-furoate ester that is the 1-acetoxyethyl ester of 2-carboxylatoethyl-4-hydroxy-2-methyl-4H-pyran-3-carboxylic acid. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a 2-furoate ester, a member of pyrans, an acetate ester, a pyrancarboxylate ester and a member of ureas.'}"
+CSc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O,CI,0,"{'generated_text': 'The molecule is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an organic heterobicyclic compound, an oxacycle and a pyridine alkaloid.'}"
+O=[N+]([O-])c1ccc(CNC2=NN=S(=O)(O)c3ccccc32)cc1,CA,1,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of oxidized Watasenia luciferin 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 an oxidized Watasenia luciferin.'}
+O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a cyclo(tyrosyl-tyrosyl) ester obtained by formal condensation of the carboxy group of [2-(2,2-difluoro-4-bora-3a,4a-diaza-s-indol-3-yl)ethyl](hydroxy)acetic acid with the hydroxy group of tyrosine. It is a cyclo(tyrosyl-tyrosyl) ester and a tyrosyl ester.'}"
+N#CC1([N+](=O)[O-])C=C1c1ccccc1,CI,0,{'generated_text': 'The molecule is an isocyanate that is phenyl isocyanate in which the hydrogen at the para- position has been replaced by a 2-nitrophenyl group. It has a role as a hapten. It is a C-nitro compound and an isocyanate.'}
+CCCCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is the cyclic anhydride of octa-2,4,6-trien-1-ol. It has a role as an antiviral agent. It is a cyclic ketone, an enol, an enone and a tetrol.'}"
+CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCCCC)c1O2,CI,0,"{'generated_text': 'The molecule is a furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by a 3-carboxypropanoyl group at position 6, a methoxy group at position 4, and oxo groups at positions 5, 6, and 8. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furopyran, a cyclic ketone, a lactone, a polyketide and a ketene acetal.'}"
+Cn1nc2ccc3nccc(NCCNCCO)c3c2n1,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a hydroxymethyl group and a methyl group, respectively. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist and an analgesic. It is a tetrahydropyridine, a member of benzenes and a benzazepine.'}"
+CC(c1ccccc1)N1OC12CCC1(C)C(CCCC13OCCO3)C2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(p-tert-butylphenyl)-2-methylpropyl group. It has a role as an antifungal agent and a metabolite. It is a member of morpholines and a tertiary amino compound.'}
+CCOC(OC1=CCCC1)C(C)[Se]c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organoselenium compound that is 1,2-dimethyl-1-(4-methylphenoxy)propane-1-selenide in which the hydrogen of the hydroxy group is replaced by a trimethylselenyl group. It is an organoselenium compound and an ether.'}"
+CCOC(OC1=C(C#N)CCCC1)C(C)[Se]c1ccccc1,CI,0,{'generated_text': 'The molecule is a organoselenium compound that is alanine in which the hydrogen at position 3 has been replaced by a trimethylselenyl group. It is an organoselenium compound and an alanine derivative.'}
+CCOC(=O)C1(CC=C(C)Cl)CCCC1=O,CI,0,"{'generated_text': 'The molecule is the ethyl ester of 3-chloro-4-methyl-5-oxo-2,5-dihydro-1H-pyrrolizine-1-carboxylic acid. It is a chloro-1,3-pyrrolidine, an oxo monocarboxylic acid and an ethyl ester.'}"
+N#CC12CCC(O)C(CC1)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at position 2 by a 2-hydroxy-4-(methylamino)butyl group. It is a cyclohexanone, a tertiary amino compound, a secondary amino compound and an aromatic ketone.'}"
+CCOP(=O)(OCC)OC1C=CC2CCC1C2,CI,0,{'generated_text': 'The molecule is a trialkyl phosphate that is the trimethyl ester of indan-1-ol. It has a role as an antifungal agent and a plant metabolite. It is a trialkyl phosphate and an indenolactone.'}
+CCOC(=O)CC(C)C1(C(=O)OC)CCCC1=O,CI,0,"{'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 ethanol respectively. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester and a diester. It derives from a phthalic acid.'}"
+CCOC(=O)CC(C)C1(C=O)CCCCC1=O,CI,0,{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexanone substituted by an ethoxy group at position 2 and a 3-oxobutyl group at position 6. It has a role as a human urinary metabolite. It is a cyclohexanone and an ethyl ester.'}
+CCCC(OCC)(OCC)OCC,CI,0,{'generated_text': 'The molecule is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.'}
+CCOC(=O)CCC1(C(=O)OC)CCCC1=O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monoethyl ester of cyclohexane-1,2-dicarboxylic acid. It derives from a cyclohexanecarboxylic acid.'}"
+BrC12C3C4C5C(C(C43)C13OCCO3)C52,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four methyl substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heteropentacyclic compound, a member of phenols, a member of quinomethanes and a tertiary amino compound.'}"
+CC(C)(c1ccccc1)c1ccc(OC#N)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a p-cyanophenyl group at position 2. It has a role as a metabolite. It is a nitrile and a member of hexanenitriles.'}
+CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 3,4-dicyano-2-hydroxy-3-methylbutyl group at position 2. It has a role as an antibacterial agent and an antifungal agent. It is a member of resorcinols, a nitrile and a volatile organic compound.'}"
+N#Cc1ccc(Sc2ccccc2)cc1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1,2,4-triazol-1-yl group. It is a nitrile and a member of triazoles. It derives from an acetonitrile.'}"
+CC(C)(C)c1cc(Oc2ccc(C#N)c(C#N)c2)cc(C(C)(C)C)c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 3,4-dicyano-2-methylbutyl group at position 2. It has a role as an insecticide. It derives from a hydride of a hexanenitrile.'}"
+N#Cc1ccc(Oc2cccc(Oc3ccccc3)c2)cc1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyclohexanone in which the hydrogens at positions 1, 3 and 4 are replaced by cyano groups. It is a nitrile and a member of cyclohexanols. It derives from a hydride of a cyclohexane.'}"
+CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 5 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. It is a pyridinemonocarboxylic acid, an amide, an organosulfonic acid, a member of 1,2-oxazoles and a tertiary carboxamide.'}"
+CC(=CC(=O)OCCCCCCCC(=O)NC1CCCNC1=O)C(O)C1OCC(CC=CC(C)C(C)O)C(O)C1O,CM,1,"{'generated_text': 'The molecule is an oxalate salt obtained by combining 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-1,4-benzoxazin-3-one with one molar equivalent of oxalic acid. It is a prodrug for 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-1,4-benzoxazin-3-one. It has a role as a prodrug and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a benzoxazine, a cyclic ketone, a polyphenol, a lactam and an oxalate salt. It contains a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-1,4-benzoxazin-3-one(1+).'}"
+Cc1ccc(NC(=O)C(=O)C2C(=O)NC(=O)NC2=O)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by methyl groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.'}"
+O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone.'}"
+N#CC(C(=NNC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc(-c2ccc(Br)cc2)cs1,CI,0,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate base of a tetrahydrofolic acid.'}
+O=C1NC(=O)C(C(=O)C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,6-dioxo-4,6-dihydropyrimidin-1(2H)-yl)acetamido group. It is a benzoylpyrazole, an organofluorine compound, a pyrimidone and an oxo monocarboxylic acid.'}"
+Cn1c(NC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 3-(cyclohexylamino)-2-methylpropyl group. It has a role as a bacterial metabolite. It is an azabicycloalkane, a beta-alanine derivative, an aliphatic sulfide and a tertiary amino compound.'}"
+O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-chlorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organoiodine compound and a heteroarylpiperidine.'}"
+Cl.Cn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-chlorophenyl)ethyl group at the 1-position as well as N-methylpiperidin-2-yl and ethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It is a member of piperidines, a member of monochlorobenzenes, an olefinic compound, a tertiary amino compound and an organochlorine compound.'}"
+Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 1-(cyclohexylmethyl)-1H-tetrazol-5-yl group. It has a role as a metabolite. It is an azabicycloalkane, an organochlorine compound and a member of cyclohexanones.'}"
+[N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of azumolene. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an azumolene.'}
+O=C(O)C=Cc1ccc(Oc2ccccc2C(=O)O)o1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester that is adipic acid with a hydroxy substituent at position 2. It is a dicarboxylic acid monoester and a hydroxy monocarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-).'}
+Cc1ccc(NC(=O)C(=NNC(=O)C[N+](C)(C)C)c2nc3ccccc3nc2O)cc1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt that is the monochloride salt of equimolar amounts of cyclazosin and chloride. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a cyclazosin.'}
+COC(=O)c1ccccc1NC(=O)C(=O)NNC(=O)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.'}"
+N=C(N)N=C(C=Cc1ccccc1)CC1OC(=O)c2ccccc21,CI,0,"{'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.""}"
+Cn1c(=O)cc2[nH]c3ccccc3n2c1=O,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,2,3,4-tetrahydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a methyl group at position 7 and a cyclohexyl group at position 1. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a quinolinemonocarboxylic acid, a quinolone and a cyclic ketone.'}"
+O=C1NC(=O)c2ccc([N+](=O)[O-])c3cccc1c23,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and nitro groups, respectively. It is a proinsecticide used for the control of a wide range of sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as a proinsecticide, a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a prodrug. It is a member of pyrrolidin-2-ones, an azaspiro compound, a tertiary amino compound and an organic heterotricyclic compound.'}"
+CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]isoquinoline which is substituted at position 1 by a methyl group and at position 8 by a nitro group. It is an organic heterotricyclic compound, a C-nitro compound, a cyclic ketone and a tertiary amino compound.'}"
+CC(=O)C=C1Nc2ccccc2-n2nnnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by an acetyl group at position 3, a hydroxy group at position 1 and a (1H-tetrazol-5-yl)methyl group at position 2. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of acetamides and a member of tetrazoles.'}"
+Cc1ncc([N+](=O)[O-])n1CCNCCCn1ccnc1[N+](=O)[O-].Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.'}
+Cl.O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,2,3,4-tetrahydropyrrolo[2,3-b]indole substituted at position 1 by a 2-(dimethylamino)ethyl group. It is a member of pyrroloindoles, a tertiary amino compound, an organic cation and a primary amino compound.'}"
+Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.'}"
+O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1,CI,0,{'generated_text': 'The molecule is a nitrate ester resulting from the formal condensation of nitric acid with 1 mol eq. of nitric acid. It has a role as a vasodilator agent and an antihypertensive agent. It is a nitrate ester and a nitrate ester.'}
+O=C(C=Cc1ccccc1)Oc1cccc2cccnc12,CI,0,"{'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 2 which in turn is substituted by a methylenedioxy group at position 1. It is a cyclic ketone, a member of phenols and an organic heterobicyclic compound.'}"
+CCOC(=O)C1=C(C)C2C3C(=O)OC(=O)C3C1(C)C1C(=O)OC(=O)C21,CI,0,"{'generated_text': 'The molecule is the ethyl ester of bridged phthalimide. It has a role as a bridged compound and an allergen. It is a member of phthalimides, a bridged compound and an ethyl ester. It derives from a bridged phthalimide.'}"
+Nc1nc(O)c2ccn(C3C=CC(CO)C3)c2n1,CI,0,"{'generated_text': 'The molecule is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid.'}"
+CN(C)C(=O)CC(C(=O)O)c1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound.'}"
+CCN(N=C1CC2C=CCN(C2)C(=O)Cc2c1[nH]c1ccccc21)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is the sulfonamide resulting from the formal condensation of the sulfo group of 5-ethyl-7-methyl-1,2,3,4-tetrahydroisoquinoline-5-sulfonic acid with the nitrogen of 2-(aminomethyl)-1,4-diazepane. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of isoquinolines, a sulfonamide and a member of isoquinolines.'}"
+CCC1(CC(=O)N(C)C)C=CCN(C(=O)Oc2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a methyl group at position 3 and by a [(4-methylpiperidin-2-yl)carbonyl]amino group at position 5. It is a member of pyrazines, a monocarboxylic acid amide, a tertiary amino compound and an aromatic amine.'}"
+O=C(c1cc2c(C(F)(F)F)onc2c2ccccc12)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a trifluoromethyl group at position 2, a cyclopropyl group at position 3 and a trifluoromethyl group at position 6. It is a member of oxolanes, an organofluorine compound and an olefinic compound.'}"
+O=C1CCC(Cl)=CC2CCCN12,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a chloro group at position 4 and a methyl group at position 2. It is a member of morpholines and an organochlorine compound. It derives from a morpholine.'}
+O=C(Nc1ccccc1[N+](=O)[O-])C(=NNc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1,3-oxazole-4-carboxylic acid with the amino group of 1-(2-chlorophenyl)ethylamine. It is a member of 1,3-oxazoles, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.'}"
+O=C(CC(=O)C(=O)Nc1ccccc1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups, at position 5 by a 2-oxoethyl group and at position 1 by an oxo group. It has a role as a human metabolite. It is a pyrrolidinone, a ketone and a primary alpha-hydroxy ketone.'}"
+CC1(C)CC(=O)C(CC2C(=O)CCCC2=O)C(=O)C1,CI,0,{'generated_text': 'The molecule is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane.'}
+Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1Cl,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is the N-(2-chloro-4-oxo-3,4-dihydro-2H-furo[3,4-c]pyridin-2-yl)ethyl amide of alanine. It is a sulfonamide, an organochlorine compound, a member of furans, a lactam and a secondary carboxamide.'}"
+Cc1c(Cl)cccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 3,3-dihydro-2H-furo[2,3-b]pyran-2-one in which the hydrogen at position 4 is replaced by a 2,6-dichlorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a cyclooxygenase 2 inhibitor. It is a pyranone, an aromatic ketone and a dichlorobenzene.'}"
+CN(C)N=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(C(O)C(=NN(C)C)c2nc3ccc(Cl)cc3nc2O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,4-dichloroanilino, N,N-dimethylamino, and hydroxy groups, respectively. It is a dichlorobenzene, a member of pyrazoles, a secondary amino compound, a tertiary amino compound and a hydroxypyrazole.'}"
+COc1ccc(Br)c2c1CC(C(=O)O)CC2,CI,0,{'generated_text': 'The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a bromo group. It has a role as a metabolite and an antifibrinolytic drug. It is a 2-hydroxy monocarboxylic acid and an organobromine compound. It derives from a rac-lactic acid.'}
+Oc1cccc2nc3cc(CN4CCOCC4)c(CN4CCOCC4)cc3nc12,CI,0,"{'generated_text': 'The molecule is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by a pyrrolidin-1-ylmethyl group at position 3. 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 human xenobiotic metabolite. It is a member of pyrrolidines, a member of pyrrolidines and a tertiary amino compound.'}"
+COC(=O)C1(C)NCCc2c1[nH]c1ccccc21,CI,0,{'generated_text': 'The molecule is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac.'}
+COC(=O)C1(C2CCOC2=O)NCCc2c1[nH]c1ccccc21,CI,0,"{'generated_text': 'The molecule is the methyl ester of tetrahydrofuran-2-ol. It has a role as a muscarinic antagonist and a serotonergic antagonist. It is a member of tetrahydrofurans, a methyl ester, an aromatic ether and a cyclic ketone. It derives from a tetrahydrofuran-2-ol.'}"
+C=CCC(C(=O)OC)C1(C(=O)OC)NCCc2c1[nH]c1ccccc21,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-[(2,4-dioxocyclohexane-1-carboxylic acid)]-2-methylbutanoic acid with methanol. It has a role as an Aspergillus metabolite. It is a methyl ester, a member of cyclohexanols, a tertiary amino compound and a methyl ester. It derives from a N-[(2,4-dioxocyclohexane-1-carboxylic acid)]-2-methylbutanoic acid.'}"
+CC1(C)C(=NNC(=S)NN)C(C)(C)C1=NNC(=S)NN,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by hydrazinyl and tert-butyl groups, respectively. It has a role as a hydracid and an environmental contaminant. It is a hydrazone, a member of thiadiazoles and a tert-butyl ester.'}"
+CC(=O)C(CN(C)C)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of tilorone and hydrogen chloride. A synthetic musk used as a fragrance in cosmetics. It has a role as a fragrance. It contains a tilorone(1+).'}
+CC(=NNS(=O)(=O)c1ccc(C)cc1)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of sulfisoxazole and hydrogen chloride. An antibiotic used for treatment of bronchitis and urinary tract infections. It has a role as an anti-asthmatic drug, a bronchodilator agent, an anti-ulcer drug, a H1-receptor antagonist and an anti-allergic agent. It contains a sulfisoxazole(1+).'}"
+O=C(Cc1ccccc1)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc(C(O)C(=NNC(=O)Cc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1,CI,0,{'generated_text': 'The molecule is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dITP. It is a conjugate acid of a dITP(2-).'}
+N=S(=O)(c1ccccc1)c1ccccc1[N+](=O)[O-],CM,1,{'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.'}
+O=C1OCC(O)C(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,CM,1,"{'generated_text': 'The molecule is a cyclic acetal isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is an acetate ester, a member of phenols, a cyclic acetal, a lactol, a member of pyrans and a member of phenols.'}"
+CC1(c2ccc[n+](Cc3ccccc3)c2)OCCO1.[BrH2+],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of ethyl violet. It has a role as a fluorochrome. It is a quaternary ammonium salt and an organic bromide salt. It contains an ethyl violet(1+).'}
+O=C1CCC(c2ccccc2)C(O)(C(=O)O)C1,CI,0,"{'generated_text': 'The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylidene group and a hydroxy group, respectively. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.'}"
+C=C(Br)CC12CC3(CCC1c1ccc(OC)cc1C2=O)OCCO3,CI,0,"{'generated_text': 'The molecule is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-bromopropyl group at position 6, a methoxy group at position 7 and a methyl group at position 11. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibenzooxepine, an organobromine compound, a cyclic ketone and a tertiary amino compound.'}"
+COC(=O)C1CC23CC1(OC(C)=O)CCC2c1ccc(OC)cc1C3=O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monomethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a dicarboxylic acid monoester, a cyclic ketone, an ether and a methyl ester. It derives from a difenoxin.'}"
+O=C1CC(Br)=Cc2ccccc2-c2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of indanes that is indan-5-ol substituted at position 2 by a bromo group. It is a member of indanes and an organobromine compound.'}
+O=Cc1ccc2c(c1I)OCO2,CI,0,{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5. It has a role as a plant metabolite. It is a member of 1-benzofurans and an aromatic alcohol.'}
+C=C1CC2CCCC12C=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.'}"
+CC1(C(=O)O)CCCC2(C)C3CCC4(C=C3CCC12)SCCS4,CI,0,"{'generated_text': 'The molecule is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).'}"
+COC(=O)C1(C)CCCC2(C)C3=C(CCC12)CC1(CC3)SCCS1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetramethylrhodamine with methanol. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a methyl ester and a tetramethylrhodamine. It derives from a tetramethylrhodamine.'}"
+Cc1ccc2c(c1)SC(c1cc3c(cc1Br)OCO3)S2,CI,0,{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-bromo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.'}
+COC(=O)C1C2c3ccccc3-c3ccccc3C2(OC(C)=O)C1(Cl)C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 15alpha-stemmadenine with methanol. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotricyclic compound, a tertiary amino compound and an organochlorine compound. It derives from a 15alpha-stemmadenine.'}"
+COC12c3ccccc3-c3ccccc3C1C1C(=O)OC(=O)C12,CI,0,{'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.'}
+CC(=NNC(=O)c1ccccc1S(N)(=O)=O)C(CN1CCCCC1)C(C1=C(O)C2C=CC=CC2OC1=O)c1ccccc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of sulfisoxazole and hydrogen chloride. A sulfonamide antibiotic, it is used in veterinary medicine for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It contains a sulfisoxazole(1+).'}"
+CC(=NO)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[(2-chloro-4-methoxyphenyl)methyl]-2-oxobutyric acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a hydroxamic acid, a tertiary amino compound, a hydroxylamine and an organochlorine compound. It derives from a 3-[(2-chloro-4-methoxyphenyl)methyl]-2-oxobutyric acid.'}"
+CN(C)N=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of cyclizine and hydrogen chloride. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist and an antiemetic. It contains a cyclizine.'}"
+CNN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of SKF-96365 free base and hydrogen chloride. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).'}"
+Cl.O=c1oc2ccccc2c(O)c1C(CC(CCN1CCCC1)=NNc1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.'}
+CNN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.'}"
+COC(=O)NN=C(C)C(CN1CCCCC1)C(C1=C(O)c2ccccc2OC1)c1ccccc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of SKF-96365 free base and hydrochloric acid. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).'}"
+O=c1[nH]c2cc(-c3ccccc3)nc-2nn1-c1c(Cl)cc(Cl)cc1Cl,CI,0,"{'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-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrahydrocyclopentyl)propyl group. It is a member of triazoles, a dichlorobenzene, an olefinic compound, an enamine and a secondary amino compound.'}"
+COC(=O)C(=Cc1ccc(OC)cc1)C(C(=O)O)=C1CCCC1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-4-[(2,5-dioxocyclohexane-1-carboxylic acid)methyl]phenyl-3-oxopropanoic acid with methanol. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl ester, an oxo monocarboxylic acid, an enol, a member of cyclohexanones and a methyl ester.'}"
+COC(=O)C(Br)C1CCc2ccccc21,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of cyclopropanecarboxylic acid with the hydroxy group of 2-(bromomethyl)ethanol. It has a role as a pyrethroid ester insecticide. It is a bromoindole, a bromomethyl ester and a carboxylic ester. It derives from a 2-(bromomethyl)ethanol and a cyclopropanecarboxylic acid.'}"
+CC(=NN)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of escitalopram and hydrochloric acid. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains an escitalopram(1+).'}"
+CCn1cc[n+]([Pt-2]([I-])([I-])[n+]2ccn(CC)c2)c1,CI,0,"{'generated_text': 'The molecule is a tertiary amine salt resulting from the reaction of equimolar amounts of eprazinone and iodomethane. It has a role as a dopamine agonist, a bronchodilator agent, a sympathomimetic agent and a nicotinic acetylcholine receptor agonist. It contains an eprazinone(1+).'}"
+Cc1c2cc(Cl)ccc2n2c(=O)c3ccccc3[nH]c(=O)c12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-chloro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotricyclic compound and an organochlorine compound.'}"
+CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)C(O)C4OC43C12C,CI,0,"{'generated_text': 'The molecule is an acetate ester, a member of furans, a cyclic ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.'}"
+CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)CC2C)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 4-(diethylamino)butyl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), Src family kinase and Src family kinase. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antidepressant and an antineoplastic agent. It is a tertiary amino compound, an azabicycloalkane, a tertiary amino compound and an epoxide.'}"
+CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCC(CCCCN(C)C)CC1,CI,0,"{'generated_text': 'The molecule is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.'}"
+CC1CC(=O)Nc2ccc(Cl)cc2N1C(=O)CN1CCC(CCCCN(C)C)CC1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a tert-butyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.'}"
+CCN(CC)CCCCC1CCN(CC(=O)N2c3cc(Cl)ccc3NC(=O)CC2C)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-diethyl-1,4-benzothiazol-2-amine in which one of the hydrogens attached to the nitrogen is replaced by a cyclohexyl group while the other is replaced by a 4-chloro-6-methylpyrimidin-2-yl group. It is a tertiary amino compound, a member of pyrimidines, a member of monochlorobenzenes and a tertiary amino compound.'}"
+CCN(CC)CC1CCCCN1CC(=O)N1CC(C)C(=O)Nc2ccccc21,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a [4-(diethylamino)benzoyl]nitrilo group and a 3,5-dimethylpiperidin-1-yl group at positions 2 and 4, respectively. It is a member of pyrrolidines, a tertiary amino compound, a member of piperidines and a tertiary amino compound.'}"
+CC1CN(C(=O)CN2CCC(CCCCN(C)C)CC2)c2ccccc2NC1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-[3-(dimethylamino)propyl]piperidin-1-yl group at position 3. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a pyrrolidinone, a N-alkylpiperidine, a tertiary amino compound and a member of pyrrolidin-2-ones.'}"
+Cc1cc2occ(C)c(=O)c2c2c1OC(C)(C)S2,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is 1,4-dihydro-2H-[1,4]thiophene substituted by an oxo group at position 2. It has a role as a metabolite. It is a member of dibenzothiophenes and an oxo fatty acid.'}"
+O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1ccc(C(F)(F)F)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-fluoro-N-2-[(2,2-difluoro-4-oxocyclohexane-1-carboxylic acid)methyl]phenyl-N-hydroxypropane-1-carboxylic acid with the hydroxy group of trifluoroacetonitrile. It is a cyclic acetal, a member of piperidines, an organofluorine compound and an aromatic ether.'}"
+C1=C2CN3CCC45c6ccccc6N6CCC(OC1)C(C2CC34)C65,CI,0,"{'generated_text': ""The molecule is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.""}"
+COC(=O)C=CC1CC(CCCOc2ccccc2)OC(c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 3,8,8-trihydroxy-2-methylundecanoic acid with the hydroxy group of 2-(hydroxymethyl)ethanol. It has a role as a plant metabolite. It is a carboxylic ester, a member of phenols and a tertiary alcohol. It derives from a 3,8,8-trihydroxy-2-methylundecanoic acid.'}"
+c1ccc(SCc2ccc3c(c2)OCO3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylsulfanyl)ethyl group at position 5. It has a role as a flavouring agent and a metabolite. It is a member of benzodioxoles and an ether.'}"
+COc1cc(C(O)C2C(=O)OCC2C2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a thienopyranopyranoside that is 6,7-methylenedioxy-1,2,3,4-tetrahydrothieno[3,2-c]pyran-1-one substituted by a 3-(2-methoxyethyl)-4-methyl-7-oxoheptan-2-yl group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to inhibit lipid peroxidation and anti-HSV activity. It has a role as an anti-HSV agent, a radical scavenger and a plant metabolite. It is an epoxide, a thienopyranoside, an enol, an organic heterotetracyclic compound, a cyclic ketone and a thienopyranoside.'}"
+O=c1n(-c2ccccc2)c(=O)n2n1Cc1cc3ccccc3cc1-2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyridines that is 1,2-diphenylpyrazolo[3,4-b]pyridine-3,5-dione carrying two additional methyl substituents at positions 4 and 5. It is a pyrazolopyridine and a ring assembly.'}"
+CC1(CO)C(=O)OC12CCCCC2,CI,0,{'generated_text': 'The molecule is a furanocoumarin that is 2-furoic acid in which the hydrogen at position 5 is replaced by a cyclohexyloxy group. It has a role as a metabolite. It is a furanocoumarin and a cycloalkene. It derives from a hydride of a 2-furoic acid.'}
+CN(C)CCNC(=O)c1ccc(NC(=O)c2nc([N+](=O)[O-])cn2C)cc1.Cl,CI,0,"{'generated_text': ""The molecule is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+).""}"
+Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining 1,3,4-trimethylindole-2-amine with one molar equivalent of hydrogen chloride. It has a role as a muscarinic antagonist. It contains a 1,3,4-trimethylindole-2-aminium.'}"
+Cc1nc2cc([N+](=O)[O-])ccc2c(NCCCN(C)C)c1C.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.'}"
+Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCn1cnc([N+](=O)[O-])n1,CI,0,"{'generated_text': 'The molecule is a tripeptide resulting from the formal condensation of the carboxy group of N(4)-nitroso-L-arginine with the N-terminal amino group of lysine. It is a tripeptide, a C-nitro compound and a nitroso compound.'}"
+Cc1ccc(S(=O)(=O)NC(=O)C2S(=O)(=O)OCCOS2(=O)=O)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide antibiotic in which a sulfonamide core is attached to a pyrimidin-2-yl group and a 1,3-thiazol-2-yl group via an ether linkage. It is a sulfonamide antibiotic, a member of 1,3-thiazoles, an olefinic compound and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+O=S1(=O)OCCOS(=O)(=O)C1(Br)Br,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by bromo and sulfo groups respectively. It is a sulfone, an organobromine compound, a member of thiadiazoles and an organobromine compound.'}"
+O=S1(=O)OCCOS(=O)(=O)C1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a [(2-bromo-4-methoxy-5-oxo-2,5-dihydro-1,4-benzothiazol-2(3H)-ylidene)methyl]sulfonyl group at position 6 and a methyl group at position 2. It is a sulfone, an organobromine compound, an oxaspiro compound and a member of oxanes.'}"
+O=S1(=O)OCCOS(=O)(=O)C1Cl,CI,0,"{'generated_text': 'The molecule is a benzothiadiazine that is the O-sulfo derivative of 4,5-dihydro-2H-1,2,4-benzothiadiazine which is substituted at position 3 by a 2-chloro-4-sulfophenyl group and at position 7 by a methyl group. A sulfone, a benzothiadiazine, a dichlorobenzene and an olefinic compound.'}"
+O=S1(=O)OCCOS(=O)(=O)C1(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an oxo group at position 6 and a dichloromethyl group at position 2. It is an organochlorine compound, a benzothiadiazine and a sulfone.'}"
+O=S1(=O)OCCOS(=O)(=O)C1(I)I,CI,0,"{'generated_text': 'The molecule is a member of the class of thiosulfates that is the mono(4-hydroxy-2-iodoanilide) of 1,3,4-thiosulfic acid. It is a member of thiosulfates, an organoiodine compound and a monocarboxylic acid. It derives from a 1,3,4-thiosulfic acid.'}"
+CC1(C)OC([O-])=C(C#N)C1=C[n+]1ccccc1,CI,0,{'generated_text': 'The molecule is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor.'}
+CC1(C)OC(=O)C(C#N)=C1C=C1OC(=O)c2ccccc21,CI,0,{'generated_text': 'The molecule is a cyclic ketone and a terminal acetylenic compound. It has a role as an antidepressant. It derives from a hydride of a cyclohexane.'}
+O=CC1=CCCN(CCc2c[nH]c3ccccc23)C1,CI,0,{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of benzenes. It derives from a hydride of a nicotine.'}
+O=CC1=CCC2c3[nH]c4ccccc4c3CCN2C1,CI,0,{'generated_text': 'The molecule is a quinolizidine alkaloid that is quinolizidine substituted by a methylenedioxy group across positions 1 and 2. It has a role as a plant metabolite.'}
+OCc1ccc2[n+](c1)CCC1c3ccccc3NC21.[Br-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.'}"
+COC(=O)C=CC1C2C3(CCC(C)C12C)OCCS3,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a methoxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is an aromatic ether, a thienopyridine, a member of monochlorobenzenes, a methyl ester and a tertiary amino compound. It derives from a ticlopidine.'}"
+CCOP(=O)(CC(=O)c1ccccc1)OCC,CI,0,{'generated_text': 'The molecule is an acyl monophosphate where the acyl groups is 3-oxocyclohex-1-ene-1-carboxyl. It is a conjugate acid of a 3-oxocyclohex-1-ene-1-carboxylate.'}
+CCCCCCC1CCC2C(CCC(O)C2CO)C1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxymethyl group at position 7, a hydroxymethyl group at position 4 and a methyl group at position 6. It has a role as a plant metabolite. It is a cyclic ketone, a member of phenols and an aromatic primary alcohol.'}"
+CC1(C)Cc2c(oc3ncnc(N)c23)CS1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by methyl groups at positions 1, 3 and 4 and by a 2-aminopyrimidin-4-yl group at position 5. It is a member of benzimidazoles, an aromatic amine and a primary amino compound.'}"
+CO.COc1cc2c(cc1OC)C(=O)C(C1=C(SC(=N)N)C(=O)c3cc(OC)c(OC)cc31)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, oxo groups at positions 2 and 7 and an amino group at position 6. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of thianthrenes, a member of phenols, an aromatic ether and a ketone.'}"
+OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CC1Cn2c(=S)[nH]c3cccc(c32)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by methyl, oxo, and thioxo groups, respectively. It is a thiocarbonyl compound, a member of quinolines and a thiocarbonyl compound.'}"
+CCc1cccc(C(C)C)c1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O,CI,0,"{'generated_text': 'The molecule is an organonitrogen heterocyclic compound that is a thienopyrimidine obtained by formal condensation of the carboxy group of 2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-5-one with the amino group of 2-aminopyridine. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an enone, a thienopyrimidine, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a secondary carboxamide.'}"
+COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-[(2-amino-4-hydroxy-3,5-dimethoxypyrimidin-2-yl)carbamoyl]aminopyrimidin-4-yl)methanamine with the amino group of methylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, a monocarboxylic acid amide, an aromatic ether, a member of phenols and a N-acylurea.'}"
+[N-]=[N+]=C1C(=O)C2CC3CC1CC2C3,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent.'}"
+CCOP(=O)(OCC)C(C#N)=Cc1ccc(Oc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(1,3-benzodioxol-2-yl)-methanol.'}"
+Nc1nc(O)c2ncn(C3C=CC(O)CC3)c2n1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-hydroxyethyl group at position 1 and by a methyl group at position 5. It is a metabolite of the anti-HIV drug, riociguat. It has a role as a marine xenobiotic metabolite. It is a pyrazolopyridine and a member of phenols.'}"
+O=C(c1ccccc1)c1cc(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(C(=O)c5ccccc5)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH],CI,0,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydroxy-5-sulfophenyl)diazenyl]-6-[(3,3'-dihydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid. Used as a substitute for Light green SF yellowish in Masson's trichrome. It has a role as a histological dye. It contains a Guinee green B(1-).""}"
+O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[NaH],CM,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 3,3'-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate.""}"
+CC1(OCc2ccccc2)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-(p-cyanophenyl)-2-methylpropyl group, and at position 5 by a cyclohexyl group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control grasses and broad-leaved weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of cyclohexanones, a member of cyclopropanes and an oxazolidinone.'}"
+CC1NC(=O)c2cc(O)nc(O)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2,5-dihydrofuran-3(2H)-one substituted by a hydroxy group at position 4, a methyl group at position 5 and a methyl group at position 2. It has been isolated from the fungus Aspergillus oryzae. It has a role as an Aspergillus metabolite. It is a member of furans, a cyclic ketone and a gamma-lactone.'}"
+CC1c2c(cc(O)n(C)c2=O)C(=O)N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a cyclohexyl group and at position 5 by a methyl group. A prodrug for oxazolidine, it is used for the treatment of psoriasis and acne. It has a role as a keratolytic drug, an antipsoriatic and a non-narcotic analgesic. It is an oxazolidinone and a cyclic ketone.'}"
+CC1c2c(cc(O)n(C)c2=O)C(=O)N1C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a methyl group and the hydrogens at position 5 are substituted by methyl groups. It is a metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of oxazolidinones and a member of phenols.'}"
+CCC1c2c(cc(O)nc2O)C(=O)N1C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying hydroxy and ethyl substituents at positions 2 and 5 respectively. It is a member of cyclopropanes, a cyclic ketone and a secondary alcohol.'}"
+CC(=O)Oc1cc2c(c(=O)n1C)C(C)N(C)C2=O,CI,0,{'generated_text': 'The molecule is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propan-2-yl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline.'}
+Cc1nc([N+](=O)[O-])cn1CC(=N)N.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of hydrogen chloride and urea. It has a role as a nitric oxide donor and a vasodilator agent. It contains a hydrogen chloride.'}
+CCCCCCCCCCCCNC1(C)CNCCCNCCNCCCNC1,CI,0,"{'generated_text': 'The molecule is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound.'}"
+CCCCCCCCCCCC[N+]12CC[N+](C)(CC1)CC2.[I-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of equimolar amounts of adamantane and iodomethane. It has a role as a muscarinic agonist and a bronchodilator agent. It is a quaternary ammonium salt and an iodide salt. It contains an adamantane and a tetradecane.'}
+O=c1c(-c2ccccc2)c2oc(c1-c1ccccc1)CSCc1cccc(c1)CSC2,CI,0,"{'generated_text': 'The molecule is a cycloalkane that is cyclohexane in which the carbons at positions 1, 2, 3, 4, 5, and 6 have been replaced by oxygen atoms. It has a role as a non-polar solvent. It is a cycloalkane and an organosulfur compound.'}"
+CC(NC(=O)n1c2ccccc2c2ccccc21)C(=O)O,CI,0,"{'generated_text': 'The molecule is an N-acylamino acid that is the N-indole-3-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acyl-amino acid, a tryptophan derivative and a N-(indole-3-acetyl)leucine.'}"
+N#CC1=C(N)CCSSSC1,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-thiazole-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 1,3-thiazoles. It derives from a 1,3-thiazole-2-thiol.'}"
+COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(OC)(c1ccccc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of cyclohexanecarboxylic acid with the hydroxy group of 3-(trifluoromethyl)aniline. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is an acetate ester, a member of cyclohexanones, a member of (trifluoromethyl)benzenes, a cyclic acetal and a cyclic acetal.'}"
+CC(C)C1COC(c2cccc(C3=NC(C(C)C)CO3)n2)=N1,CI,0,"{'generated_text': 'The molecule is an oxazinane that is 1,3-oxazinane substituted by a 2,4-dimethyl-1,3-oxazol-5-yl group at position 2 and a 4,5-dihydro-1H-imidazol-2-yl group at position 5. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an imidazole, an oxazinane, a member of imidazoles, a conazole fungicide and a triazole fungicide.'}"
+CC(C)C(CCl)NC(=O)c1cccc(C(=O)NC(CCl)C(C)C)n1,CI,0,"{'generated_text': 'The molecule is a racemate composed of equimolar amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist and an anti-ulcer drug. It contains a (R)-proglumide and a (S)-proglumide.'}"
+COC(=O)C1C=CCON2CCc3c(n(S(=O)(=O)c4ccccc4)c4ccccc34)C12,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(methoxycarbonyl)-3-(trimethylsulfonyl)-1,3-oxazole-4-carboxylic acid with the amino group of methyl 3-(indol-3-yl)-1,3-oxazole. It is a sulfonamide, a member of indoles, a methyl ester, a member of cyclopropanes, a sulfone and a tertiary carboxamide.'}"
+COc1cc(CNc2cnc3ccc(N)cc3n2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a (2-methoxyethyl)nitrilo group at position 9. It has a role as a semiochemical, a metabolite, an antifungal agent and an antibacterial agent. It is a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and an aromatic ether.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a diastereoisomeric mixture of equimolar amounts of cyclohexidine and diethanolamine. A prodrug for cyclohexidine, it is used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, and certain medical conditions. It has a role as a prodrug, an antipyretic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a cyclohexidine(1+) and a cyclohexidine(1+).'}"
+CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a prenyl group at position 3 and a 2,4-dihydroxyphenyl group at position 2. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran.'}"
+CC1=CC2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3OC3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4C(C1)C23,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone.""}"
+Cn1cc2ccccc2c1-c1nc(F)nc(F)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by fluorines. It is a member of benzimidazoles and a member of fluorines.'}"
+O=C1Cn2nc(C(=O)c3ccccc3C#Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc21,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a quinoline alkaloid, an olefinic compound and a ring assembly. It derives from a (-)-annonaine.'}"
+CC(C)(C)[Si](C)(C)OCCc1ccccc1C1CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is 5,7-dimethyl-2-(trimethylsilyl)coumarin in which the hydrogen at position 3 has been replaced by a [(tert-butylimino)methylene]amino group. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a lipoxygenase inhibitor. It is a member of coumarins, an aromatic ether and a tertiary amino compound.'}"
+CC(C)(C)[Si](C)(C)OCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is 2,3-dihydro-1,4-benzothiazepin-5(4H)-one, substituted by a tert-butylsulfonyl group at position 4, a phenyl group at position 3 and a dimethylsulfonyl group at position 3. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and an animal metabolite. It is a member of coumarins, an organosilicon compound and an aromatic ether.'}"
+C=C=C(Sc1ccccc1)C(C)(C)O,CI,0,{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is cyclohexene in which the hydrogens at position 1 have been replaced by hydroxy groups. A metabolite of the organosulfur heterocyclic compound cyclohex-2-ene-1-carboxylate. It has a role as a xenobiotic metabolite. It is an organosulfur heterocyclic compound and a cyclohexene.'}
+CCCCCCCOc1ccc(C=Cc2cc[n+](CCCCCCCC[n+]3ccc(C=Cc4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an anionic C3 cyanine-type compound having a tetrabutyl substituent at the 6-position and a cyano group at the 3-position. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.'}
+COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(Cl)cc2nc1O,CI,0,"{'generated_text': 'The molecule is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a secondary alcohol, a methyl ester, a primary amino compound, a member of monochlorobenzenes and a secondary carboxamide. It derives from a diclofenac.'}"
+CCOc1ccc2nc(NC(=O)C(CC(=O)CC(C3=C(O)c4ccccc4CC3=O)c3ccccc3)=NO)sc2c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is adamantane in which the carbons at positions 1, 3, 8, 13 and 20 are replaced by oxygen atoms. It is a cyclic ketone, an organic heterotricyclic compound, a beta-amino acid and an aromatic ketone. It derives from a hydride of an adamantane.'}"
+CS(=O)(=O)CSCSSCS(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.'}"
+COc1cc2c(cc1OC)C1(c3ccccc3)ON=C(c3ccccc3)N1CS2,CI,0,"{'generated_text': ""The molecule is a member of the class of 1,3-benzoxazoles carrying a [(2',6'-dimethoxyphenyl)(hydroxy)methyl]amino group at the nitrogen atom, an oxo group at position 2 and a 2-(2,6-dimethoxyphenoxy)ethyl group at position 5. It is a member of 1,3-benzoxazoles, a tertiary amino compound, a cyclic ether and a member of benzenes.""}"
+c1ccc(C2=NOC3(c4ccccc4)SC4CCCCC4CN23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is a member of phenothiazines, a tertiary amino compound and an organic heterotetracyclic compound.'}"
+Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCn1ccnc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a tetrapeptide comprising glycine, lysine and glycine residues joined in sequence. It has a role as a metabolite.'}"
+COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1[nH]c1ccc(NC3OC(CO)C(O)C(O)C3O)cc12,CI,0,{'generated_text': 'The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-).'}
+CS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.'}"
+CCCN1C(=O)c2cc(O)n(Cc3ccccc3)c(=O)c2C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted by a 2-methylpropyl group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of pyrroles and a tertiary amino compound.'}"
+CCCCN1C(=O)c2cc(O)nc(O)c2C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans.'}"
+Cc1ccc(C(=O)CCC2C(=O)CC(C)(C)CC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3-oxocyclohexanone substituted at position 3 by a 3-oxobutyl group. It is a beta-diketone, an alicyclic ketone and a cyclic ketone.'}"
+Cc1nc(C(N)=S)sc1C(CC(=O)C(=O)Nc1cccc2ccc(O)cc12)=NNC(=O)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 5-acetyl-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-naphthyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an olefinic compound, a hydrazone and a member of naphthalenes.'}"
+CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride composed of equimolar amounts of tetracycline and hydrogen chloride. It has a role as an antibacterial drug, an antiseptic drug, a carcinogenic agent, an environmental contaminant, a xenobiotic and a drug allergen. It contains a tetracycline(1+).'}"
+CN(C(=O)C12C3C4C1C1C2C3C41I)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by methyl groups at positions 1, 6, and 9 and by an isopropyl group at position 10. It is an aromatic amide, an organoiodine compound, a cyclic ketone and an organic heterotetracyclic compound.'}"
+CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41I,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a methyl group at position 6, geminal-methyl groups at position 3 and an iodo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotetracyclic compound, a member of cyclopropanes and a tertiary amino compound.'}"
+Cn1c(=O)c(N=Nc2c(=O)n(C)c(=O)n3c2[nH]c2ccccc23)c2[nH]c3ccccc3n2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1-methyl-4-oxo-1,2,3,4-tetrahydrotetrazole in which the hydrogen attached to the nitrogen at position 3 is replaced by a 2,6-dioxopiperidin-3-yl group. It is a member of tetrazoles, a tertiary amino compound, a member of piperidones and an olefinic compound. It derives from a hydride of a tetrazole.'}"
+COc1ccc(C2Oc3c(cc(O)c(OC)c3C)C2C)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and methyl groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polycyclic olefin. It derives from a hydride of a dibenzofuran.'}"
+COc1ccc(C2C(C)C3C(=O)C=CC(=O)C32)cc1OC,CI,0,"{'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 methoxy group at position 2 (the E isomer). 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 a cyclic ketone, an aromatic ether, a member of pyrroles and a cyclic ketone. It is a conjugate base of a tiagabine(1+).'}"
+COC1=CC(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+COC1=CC(=O)C2C(C)C(c3ccc(Cl)cc3)C2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 5H-benzocycloheptene bearing a chloro substituent at position 1 and four methyl substituents at positions 2, 3, 4 and 5. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It is an organochlorine compound, a cyclic monoterpene ketone and a tetrahydrofuranone.'}"
+COC1=CC(=O)C2C(C)C(c3ccccc3)C2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and a methoxy group at position 6. It has a role as an antibacterial agent, an antioxidant, a plant metabolite and a fungal metabolite. It is a cyclic monoterpene ketone, an aromatic ether and a member of phenols.'}"
+COC1=C(C)C(=O)C2C(C)C(c3ccc(OC)c(OC)c3)C2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 5H-benzocycloheptene bearing four methoxy substituents at positions 3, 8, 13 and 15 as well as a hydroxy substituent at position 1. It has a role as a plant metabolite. It is a cyclic monoterpene ketone, an aromatic ether and a cyclic ketone. It derives from a hydride of a 5H-benzocycloheptene.'}"
+COC1=CC(=O)C2C(C)C(c3ccccc3)C2(C)C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and a methoxy group at position 6. It has a role as an antibacterial agent, an antioxidant, a plant metabolite and a fungal metabolite. It is a cyclic monoterpene ketone, an aromatic ether and a cyclic monocarboxylic acid.'}"
+COC1=CC(=O)C2(C)C(C)C(c3ccccc3)C2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 6, a methoxy group at position 3 and an oxo group at position 1. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is a cyclic monoterpene ketone, a cyclic ether, a diol, an aromatic ether and a cyclic monoterpene ketone.'}"
+COC1=CC(=O)C2(C)C(C1=O)C(C)C2c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and a methoxycarbonyl at position 2 respectively. It has a role as an anti-inflammatory agent, an antioxidant, a cyclooxygenase 1 inhibitor, a xenobiotic and an environmental contaminant. It is a cyclic monoterpene ketone, a member of benzenes and a cyclic monoterpene ketone. It derives from a hydride of a 5H-benzocycloheptene.'}"
+CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a chloro group at position 2, a methyl group at position 3, and a hydroxy group at position 6. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.'}"
+CNC(=O)CN(CC(=O)O)C(=O)NC,CI,0,"{'generated_text': ""The molecule is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 °C. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).""}"
+COc1cc2c(cc1OC)C(C(CO)CO)N(CC(O)CCl)CC2,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethoxyphenyl and a 1,2-dimethoxyethyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aromatic amide, an ether, a member of phenols and an organochlorine compound.'}"
+COc1cc2c(cc1OC)C(C(CBr)CBr)N(C1CCCC1)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying methoxy and 2,3-dibromo-2-methoxypropyl substituents at positions 1 and 4 respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a nematicide. It is an organobromine compound, an aromatic ether and a member of cyclopropanes.'}"
+O=c1cnn(C2OC(CO)C(F)C2F)c(=O)[nH]1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a 2,4-difluorophenyl group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound, an oxazolidinone, a member of piperidines, a tertiary amino compound and an aromatic ether.'}"
+Br.CCN1CCC(O)(c2ccc(C)cc2)C(C(=O)c2ccc(C)cc2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-methylpiperidin-1-yl and 3-methylpiperidin-1-yl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a tertiary amino compound.'}"
+CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1,CI,0,"{'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 phenols, a cyclic ketone, an organic heterohexacyclic compound, a cyclic ether, a secondary alcohol and a cyclic ketone.'}"
+ClCC1(CCl)COC1,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a chloro group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.'}
+CC1(C)OCC(CO)(CO)CO1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 2,4-dihydroxypropyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a primary alcohol. It derives from a hydride of a 1,3-dioxolane.'}"
+[Cl-].c1ccc([P+](CCSCCSCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the chloride salt of difenoxin. It has a role as a muscarinic antagonist, an antiemetic and a cholinergic antagonist. It is a quaternary ammonium salt and an organic chloride salt. It contains a difenoxin.'}"
+Cl.N=C(N)SCCC(=O)CCSC(=N)N,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the S-[4-(diaminomethyl)sulfanyl] derivative of glutathione. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic sulfide, a member of guanidines and a diamino acid.'}"
+CCCCc1c2c(nc3c1CCCC3=Cc1ccccc1)C(=O)C(CN(C)C)CC2,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is a bisnortriterpene isolated from the norabietane roots and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpenoid, a tertiary amino compound, a cyclic terpene ketone and a member of phenanthrenes.'}"
+CCCCSC(=CC(=O)c1cccc(C(=O)C=C(SCCCC)SCCCC)n1)SCCCC,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the ethyl ester of [4-(dibutylamino)phenyl]sulfanyl-1,3-benzothiazol-2-yl]acetic acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a Sir2 inhibitor. It is an organic sulfide, a member of benzothiazoles, an enone and a primary amino compound.'}"
+Cc1ccc(S(=O)(=O)N2CCCSCCN(S(=O)(=O)c3ccc(C)cc3)CCCSCC2)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(methylsulfanyl)-2-furyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a serotonergic antagonist. It is a member of furans, a sulfonamide and a tertiary amino compound. It is a conjugate acid of a tamsulfamide(1+).""}"
+c1ccc2c(c1)SCCCS2,CI,0,{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.'}
+C1CCC2SSC3CCCCC3SSC2C1,CI,0,"{'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-thieno[2,3-b]thiopyran. It is an organic disulfide and a member of thiophenes.'}"
+C1CSCC2COCC(CSCCS1)S2,CI,0,"{'generated_text': 'The molecule is a dithiane that is 1,2-dihydrostilbene substituted by a methylsulfanyl group at position 4 and a thiol group at position 2. It has a role as a plant metabolite. It is a dithiane and a thiol. It derives from a hydride of a 1,2-dihydrostilbene.'}"
+C1CSCCSCCSCCSCCS1,CI,0,{'generated_text': 'The molecule is an organic disulfide where the alkyl groups specified are thio. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.'}
+C1CCSCCCCSCCCCSCCCCSC1,CI,0,{'generated_text': 'The molecule is a dithiocarbamic ester that is hexadecane in which both of the hydrogens are replaced by thiocarbamic acid groups. It has a role as a muscarinic antagonist. It is a dithiocarbamic ester and a thiocarbamic ester.'}
+CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NNC(=S)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-[(2-isopropyl-1,3-thiazol-4-yl)methyl]sulfanyl-1,3-thiazolidine-4-carboxylic acid with the amino group of 2-amino-1-(4-methylpentan-2-yl)propan-2-one. It is a member of 1,3-thiazoles, a member of ureas, a thiazole insecticide and a monocarboxylic acid amide.'}"
+CCOC(=O)CSc1nnc(C(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C(C)C)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the ethyl ester of [(6-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]propanoic acid. It is a member of thienotriazolodiazepines, an organosulfanyl compound, a tertiary amino compound, a benzothiophene and a thienotriazolodiazepine.'}"
+Cc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethylsulfanyl group at position 1 and a 3,5-dimethyl-2-oxoundecyl group at position 3. An antibacterial drug, it is used in the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a member of cinnolines, an oxo dicarboximide and an oxacycle.'}"
+Cc1c(-c2coc(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-methylpropyl)-2-oxoethyl group at the nitrogen atom. It is an ether, a member of morpholines and a monocarboxylic acid amide.'}"
+Cc1c(-c2coc(-c3ccc(Cl)cc3)n2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by an amino group at position 2 and by a [(1-cyclopropyl-2-hydroxyphenyl)methyl]nitrilo group at position 5. It is a member of oxazolidines, a member of phenols, a tertiary amino compound and an aromatic amine.'}"
+CCOC(=O)C(C)Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 2-(1H-tetrazol-5-yl)ethane-1-sulfonamide substituted by a 2-(2,4-dichlorophenyl)ethyl group at the nitrogen atom. It is a metabolite of the proinsecticide diafenthiuron. It has a role as a marine xenobiotic metabolite. It is an organosulfur heterocyclic compound, an ethyl ester, a member of tetrazoles and a tertiary carboxamide.'}"
+COc1ccc(CCCN2c3ccccc3Sc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxy-4-(prop-2-yn-1-yl)phenyl group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an ether, a tertiary amino compound and a member of benzenes.'}"
+O=[N+]([O-])c1nccn1CC1OC(n2ccnc2[N+](=O)[O-])C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a member of 1,3-oxazoles, a tertiary alcohol and a C-nitro compound. It has a role as an antiemetic.'}"
+N#CC(=Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a cyclopropyl group. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboxylic acid and an olefinic compound.'}"
+CC(=O)OC1CC2C3(C)CC4OC(C)(O)CC(C)C4C3(C)CCC23CC32CCC(OC3OCC(O)C(O)C3O)C(C)(C)C12,CI,0,"{'generated_text': 'The molecule is an acetate ester, a member of the class of pterocarpans, a cyclic acetal and an organic heterotetracyclic compound. It has a role as a plant metabolite.'}"
+CCCCN(CCCC)C(=NC#N)NCc1ccccc1,CI,0,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-ethylbenzimidazol-2-yl group. It is a nitrile and a member of benzimidazoles. It derives from a hexanenitrile.'}
+CN(C)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by phenyl and cyano groups. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a nitrile. It derives from an acetonitrile.'}"
+CC(=C1CCCC(=C(C)c2ccccc2)C1=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of phylloquinones that is phylloquinone which is substituted by a methyl group at position 1 and by a 4-methylpent-3-en-1-yl group at position 4. It is a member of phylloquinones and a methyl ketone.'}
+CSc1nc(O)c2nc(C)c(C)nc2n1,CI,0,"{'generated_text': 'The molecule is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.'}"
+Cc1c(C=NN(C)C)oc2c1cc(O)c1ncccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methyl group at position 3 and a dimethylamino group at position 2. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of 1-benzofurans, an aromatic amine and a member of phenols.'}"
+CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(=O)CCl,CI,0,"{'generated_text': 'The molecule is an oxazinoquinoline that is 1,3-oxazino[4,5-b]quinolin-2-one which is substituted at positions 1, 3, and 8 by methyl, carboxymethyl, and chloro groups, respectively. It is a fungicide used for the control of rice blast. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is an aromatic ketone, a N-acylindole, an organochlorine compound, an oxazinoquinoline and a monocarboxylic acid amide.'}"
+CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=O,CI,0,"{'generated_text': 'The molecule is an azetidinecarboxylic acid that is azetidine-2-carboxylic acid substituted by a hydroxy group at position 5, a methyl group at position 7 and a 3-acetamido-4-hydroxyphenyl group at position 3. It has a role as a metabolite. It is an azetidinecarboxylic acid, a member of phenols and a member of acetamides.'}"
+CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O,CI,0,"{'generated_text': 'The molecule is a prodrug for nalidixic acid that is used for treatment of psoriasis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a prodrug, a cyclic ketone, a member of cyclopropanes and a monocarboxylic acid. It derives from a nalidixic acid.'}"
+CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)CCl)C1=O,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of clonixin. It has a role as an antimicrobial agent and a metabolite. It is a member of cyclopropanes, a member of phenols, an acetate ester, a quinone and an aromatic ketone. It derives from a clonixin.'}"
+CN(C)C(F)=PC(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of methyltrifluorobenzenes that is p-cresol in which the hydrogens at positions 2 and 3 are replaced by difluoromethyl and trifluoromethyl groups, respectively. It is a tertiary amino compound, an organofluorine compound and a methyltrifluorobenzene. It derives from a p-cresol.'}"
+CC1CCC2C(C3OC(=O)CC4CCC(C)C43)C(=O)OC(C3=CCCC3)C12,CI,0,"{'generated_text': 'The molecule is an epoxide across the 2,3-double bond of (6aR)-8a-methyl-1,7-dioxolo[4,5-g]chromene-6,8-dione. It is an epoxide and a cyclic ketone.'}"
+CC1C=C(CCCCCCCCCCCCC(O)C2CCC(C3CCC(C(O)CCCCCCCCCCCCC4=CC(C)OC4=O)O3)O2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester, a delta-lactone and a bridged compound.'}"
+C=CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCCCC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC,CI,0,{'generated_text': 'The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl It has a role as a Mycoplasma genitalium metabolite.'}
+Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1N=NN(C)C,CI,0,"{'generated_text': ""The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.""}"
+CCOC(=O)C(NC(=O)c1nc[nH]c1N=NN(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of 1-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]pyrimidin-5-ylcarbamic 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 pyrimidinecarboxamide, a carbamate fungicide and a carbamate fungicide. It derives from a 1-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]pyrimidine-5-ylcarbamic acid.'}"
+CCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is the ethyl ester of  N-(isopropyl)valine. It is an alpha-amino acid ester, a valine derivative and an ethyl ester.'}"
+CCOC(=O)CCC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydroorotate ester that is the mono-ethyl ester of (S)-dihydroorotic acid. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and an ectoparasiticide. It is a dihydroorotate ester, a nitro compound and an ethyl ester. It derives from a (S)-dihydroorotic acid.'}"
+Cc1c(C)n(COCCO)c2ncnc(N)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a (2-hydroxyethoxy)methyl group at position 3,5 and 6, and by a hydroxymethyl group at position 4. It is a highly potent, selective, and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of pyrazines, a member of phenols, a monocarboxylic acid amide and an aromatic ether.'}"
+O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-chlorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organochlorine compound and a heteroarylpiperidine.'}"
+CCOC(=O)CC(NCc1ccc(N=Cc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nematodes, it is used as a calcium channel blocker in sheep and goats. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a secondary amino compound.'}"
+C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)nitrilo group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organochlorine compound, a nitrile and a dichlorobenzene.'}"
+COc1cc(CNc2cnc3cc(N)ccc3n2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 3,4-dimethoxyphenyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, a dimethoxybenzene, a secondary amino compound and an aromatic ether. It derives from a harmine.'}"
+COc1cc(Nc2nc3cc(C)ccc3nc2-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a member of cyclopropanes.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by cyclohexyl, methyl, and chloro groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of cyclohexanones, a tertiary amino compound and an organochlorine compound.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 1H-pyrrolo[2,3-b]pyrazine-1,4-dione which is substituted at positions 3 and 6 by trichloromethyl and hydroxy groups, respectively. A fungicide, it is used for the control of rice blast. It has a role as an antifungal agrochemical. It is a pyrrolopyrazine, a tertiary amino compound, a hydroxypyrrolidine and a member of trichlorobenzenes.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc(O)c2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxyamino)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of phenols, a member of monochlorobenzenes, an organic hydroxy compound and a secondary amino compound.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxyamino)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of phenols, a member of monochlorobenzenes, an organic hydroxy compound and a secondary amino compound.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc([N+](=O)[O-])c2)cc1,CI,0,"{'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 trifluoroacetamide. It derives from a chloramphenicol.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'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 trifluoroacetamide. It derives from a chloramphenicol.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(p-chlorophenyl)-1,3-oxazol-5-yl, methyl, and oxo groups, respectively. It is a dichlorobenzene, a member of pyrazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)pyrrole-3-carboxylic acid with the amino group of 1-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,5-dimethylpiperazine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolecarboxamide, a member of pyrroles, a N-acylpiperazine, an aromatic ether, a cyclic ketone, an organochlorine compound, a primary amino compound and a member of pyrroles.'}"
+Cc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted at positions 3 and 4 by 2,4-dichlorophenyl and 1-aminocyclohexyl groups respectively. A fungicide used mainly in ornamental crops to control canker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a primary amino compound, a pyrrole, a cyclic ketone, an enamine and a tertiary carboxamide.'}"
+COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)ccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 4-chloro-3-hydroxyphenyl group at position 1 and a methoxy group at position 3. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a member of phenols and a monomethoxybenzene.'}"
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,3-dihydro-2H-pyrrole-2-carboxamide which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 5. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a monomethoxybenzene, a chloropyridine, an aromatic ether, a biaryl and a secondary carboxamide.'}"
+COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc(Br)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 2-hydroxy-4-chloro-5-methoxy-2-oxoethyl group at position 3. It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a member of pyrroles, an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an aromatic ketone.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by a 4,5-dihydro-1H-indol-3-yl group, bromine, and a methyl group, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, an antidepressant, an alpha-secretase activator and a GABA agent. It is a pyrazolopyridine, a member of indoles, an organochlorine compound and a heteroaryl hydroxy compound.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)cc(Br)c2O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by bromines, at position 3 by chlorine, and at position 6 by a methyl group. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a cardiovascular drug and an antidepressant. It is a pyrazolopyridine, a member of monochlorobenzenes, a member of bromobenzenes, an organochlorine compound and a secondary carboxamide.'}"
+Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(p-chlorophenyl)carboxamide, resulting in the formation of a ring across the two nitrogens. It is a member of pyrazoles, a member of cyclopropanes and a member of monochlorobenzenes.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by acetamido and cyclohexyl groups, respectively. It is a lactam, a benzothiazepine, a cyclic hydroxamic acid and an acetate ester.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1,CI,0,{'generated_text': 'The molecule is a pyrazolone 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 pyrazolones and a methyl ketone. It derives from a phenylbutazone.'}
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)pyrrole-3-carboxylic acid with the amino group of 1-[3-(aminomethyl)pyrrolidin-2-yl]methanamine. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolecarboxamide, a member of pyrroles, an aromatic ether, a member of methylpyrrolidines, a member of monochlorobenzenes and a secondary carboxamide.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,4-benzoxazacyclotridecane-2,5-dione which is substituted at positions 3, 5, 6, and 7 by acetoxy, cyclohexyl, and methyl groups, respectively. It is a lactam, a benzoxazole, a cyclic hydroxamic acid and an oxazolidinone.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a chloramphenicol nitro compound substituted by a nitro group at position 1 and a 2-acetamido-2-nitrophenyl group at position 5. It is a C-nitro compound, a member of acetamides, a member of monochlorobenzenes and a pyridazinone.'}"
+COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)ccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-(1-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-7-one carrying additional methyl, chloro and methoxy substituents at positions 2, 3 and 5 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 pyrrolopyridine, a member of phenols, an organochlorine compound, an aromatic ether, a gamma-lactam and a tertiary carboxamide.'}"
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by methoxy groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2C=Cc2ccccc2)cc1,CM,1,{'generated_text': 'The molecule is a pyrazolone 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 pyrazolones and a methyl ketone. It derives from a phenylbutazone.'}
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2=Cc2ccco2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-furyl groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of furans, a pyrazole pesticide, a dichlorobenzene and a member of furans.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,4-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-(acetylamino)-2-hydroxyphenyl and acetamido groups, respectively. It is a lactam, a benzothiazepine, a member of acetamides, a member of monochlorobenzenes and an olefinic compound.'}"
+COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by morpholin-4-yl groups. It has a role as a hyperglycemic agent and a metabolite. It is a member of morpholines and a member of pyrimidones.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1,CI,0,"{'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 2,4-dichlorobenzoyl and acetamido groups, respectively. It is used (particularly as its potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of acetamides, a member of monochlorobenzenes, a pyrazolone and a tertiary carboxamide. It is a conjugate base of a clofencet(1+).'}"
+O=C([O-])c1n[nH]c2c1N=[N+](c1ccc(C=Cc3ccc([N+]4=Nc5c(C(=O)[O-])n[nH]c5[OH+][Cu-]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)[Cu-][OH+]2.[Na+],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(pyridinium-1-yl)tetrahydropyridine-2-sulfonic acid. It is used as the plasma stain in trichrome techniques. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(pyridinium-1-yl)tetrahydropyridine-2-sulfonate.'}"
+c1ccc2c(c1)nnn2CNc1ccc(N2CCCCC2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolotriazine that is 1,2,3,4-tetrahydropyrazolo[1,5-a][1,3,5]triazine substituted by a cyclohexyl group at position 8 and a methyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide.'}"
+CCOC(=O)c1ccc(-n2c(SCC)nc3sc(C)c(C)c3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a penicillanic acid ester that is the ethyl ester of tetramethyl-1,4-dioxo-2,3-dihydro-1H-pyrrolizin-7-yl]methane-1,2-diamine. It has a role as an antifungal agrochemical. It is a penicillanic acid ester, an ethyl ester, a pyrrolizinone and an ethyl ester. It derives from a tetramethyl-1,4-dioxo-2,3-dihydro-1H-pyrrolizin-7-yl]methane-1,2-diamine.'}"
+Cn1c2c(O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. 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 organic heterotricyclic compound.'}"
+CC(C)C(=O)C=Cc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is an alpha-chloroketone that is acetone in which one of the hydrogens is replaced by a p-chlorophenyl group. It is an alpha-chloroketone, a member of monochlorobenzenes and a methyl ketone.'}"
+CC(=O)OC1SC(c2c(F)cccc2F)n2c1nc1ccccc12,CM,1,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of flufenpyr with methanol. A proherbicide for flufenpyr, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monofluorobenzenes and a thiocarbonyl compound. It derives from a flufenpyr.'}"
+Cc1cc(C)c(S(=O)(O)=[OH+])c(C)c1.N[S+]1Cc2nc3ccccc3n2C1c1c(F)cccc1F,CM,1,"{'generated_text': 'The molecule is a sulfonium compound that is the conjugate acid of cycloserine, obtained by protonation of the sulfonamide nitrogen. It is a conjugate acid of a cycloserine.'}"
+C1OC1C1CCC(C2CCC(C3CO3)O2)O1,CI,0,"{'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.'}"
+CC(=O)O.CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN(CC)CC)cc1C2=O,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-acetamido-4-hydroxy-3-(diethylamino)butyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide, a member of acetamides, a tertiary amino compound, a secondary amino compound and an aromatic ketone.'}"
+CC(=O)O.CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O,CI,0,"{'generated_text': 'The molecule is the dicarboxylic acid monoamide resulting from the formal condensation of the aryl amino group of N-(4-aminobutyl)-1-(2-acetamidoethyl)-2-cyclopropylamine with succinic acid. It is a member of acetamides, a monocarboxylic acid, a dicarboxylic acid monoamide and a tertiary amino compound. It derives from a succinic acid.'}"
+CC(=O)O.O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CCO)cc1C2=O,CI,0,"{'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.'}"
+CC(=O)O.O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O,CI,0,"{'generated_text': 'The molecule is an oxo carboxylic acid that is a synthetic analogue of fentanyl. It has a role as a hapten. It is an oxo carboxylic acid, a member of pyrroles and a primary alcohol. It derives from a fentanyl.'}"
+CI.O=C(CCC1CCCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a dicarboximide and a member of pyrroles.'}"
+Cl.Cn1ccnc1CCc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.'}"
+CCOC(=O)C1=C(N)N(c2ccccc2)C(=C(C#N)c2nc3ccccc3[nH]2)S1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-(1-aminocyclopropyl)-3,4-dihydro-1H-indol-2-yl and (ethoxycarbonyl)oxy groups. It is a nitrile, a thiazolidinone and a nitrile. It derives from an acetonitrile.'}"
+CC1(C)CN=CC(C)(OCc2ccccc2)C(=O)NC(C)(C)CN=CC(C)(OCc2ccccc2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 2-amino-1-(4-methoxyphenyl)-2-methylpropan-1-one. It has a role as an antifungal agent and a glycerophosphoinositol synthesis inhibitor. It is a monocarboxylic acid amide, an aromatic ether, a member of benzamides and a monomethoxybenzene.'}"
+CC(C1CCC2C3CCC4CC5(CCC4(C)C3CCC21C)c1ccccc1C(=O)N5C)N(C)C,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound and a cyclohexanecarboxylate ester. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.'}"
+CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NN,CI,0,{'generated_text': 'The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of isobutyric acid. It derives from an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).'}
+CC(C)OP(=O)(OC(C)C)C(=NNc1ccccc1[N+](=O)[O-])NCCN=C(NNc1ccccc1[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C,CI,0,"{'generated_text': 'The molecule is an organophosphate oxoanion that is the trianion of N-[(isopropoxycarbonyl)amino]-2-hydroxy-3-methylbutanoyl-N,N-dimethylethanolamine arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a N-[(isopropoxycarbonyl)amino]-2-hydroxy-3-methylbutanoyl-N,N-dimethylethanolamine.'}"
+COc1cc2c(cc1OC)C1C(COC(=O)Nc3ccccc3)CN1CC2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(methoxycarbonyl)-3,5-dimethoxyphenyl group. It has a role as a metabolite. It is an azaspiro compound, a member of ureas, a beta-amino acid ester, an ether and an organic heterotricyclic compound.'}"
+CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1,CI,0,"{'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 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of pyrazoles and a pyrazolone.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccccc1O,CI,0,"{'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 hydroxy groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc(O)cc1,CI,0,"{'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 6-hydroxy-4-oxopyridin-1(4H)-yl)phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant. It is a member of pyrazoles, a member of resorcinols and a ketone.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by nitro and methyl groups, respectively. It is a C-nitro compound, a member of pyrazoles and a member of pyridines.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1cccc(O)c1,CI,0,"{'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 6-hydroxycyclohex-1-en-1-yl and 6-methylpyridin-2-yl groups, respectively. It has a role as a radical scavenger and an antioxidant. It is a member of cyclohexanones, a member of pyrazolones and a ketone.'}"
+COc1cc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)ccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a 2-hydroxy-5-methoxybenzyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl-CoA dehydrogenase (NAD(+))] inhibitor. It is a member of pyrazolidines, a member of phenols, an aromatic ether and a tertiary alcohol.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccco1,CI,0,"{'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 6-hydroxy-1,4-benzoxazol-3-yl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant. It is a member of 1,4-benzoxazoles and a member of pyrazolones.'}"
+CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1c(O)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 3,3-dihydro-2H-1,2,4-benzothiadiazine which is substituted at positions 3, 5, and 7 by phenyl, methyl, and hydroxy groups, respectively. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.'}"
+COc1ccccc1C=C1C(=O)N(C(=O)Cc2ccccc2)N=C1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a methylene group at position 3 and by a methoxy group at position 5. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a member of pyrazines, a member of benzenes, a methyl ketone, an aromatic ether and a member of cyclopropanes.'}"
+CSc1ccc(NC(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a beta-diketone and naphthalenecarboxamide that is naphthalene-1,3-dicarboxylic acid in which the hydrogens at positions 4 and 5 have been replaced by p-tert-butylphenyl and methyl groups, respectively. It is a beta-diketone, a naphthalenecarboxamide, a member of acetamides and a tertiary carboxamide.'}"
+CC(=O)OC1CC2(c3ccccc3)C(=O)c3ccccc3N2O1,CI,0,"{'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-7-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-indol-1-ol. It has a role as a bacterial metabolite. It is a member of phenols, an acetate ester and a tertiary amino compound. It derives from a 1-methyl-7-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-indol-1-ol.'}"
+O=C1c2ccccc2N2OC3(N4CCCC4)CCCC3C12c1ccccc1,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an oxo substituent at position 3, a propenyl substituent at position 4 and two methyl substituents at positions 7 and 8. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is a benzazepine, a member of catechols and an oxacycle.'}"
+Cc1ccc(-c2cc(=S)n(-c3ccccc3)c3[nH]c(=S)n(-c4ccccc4)c(=N)c23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-carboxyphenyl)methylidene substituent at position 5. It is a member of thiazolidines, a member of pyridines and a monocarboxylic acid amide.'}"
+O=C(c1ccccc1)c1nnn(Cc2ccccc2Cn2nnc(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of octapyrroles and a tetrapyrrole fundamental parent.'}
+c1ccc(Cn2cc[n+]3c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-]3)cc1,CI,0,{'generated_text': 'The molecule is an organic anion that is the conjugate base of tetracycline arising from deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.'}
+COc1c(C)c2c(c3c1c(=O)c1ccccc1n3C)C=CC(C)(C)O2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by methyl groups at positions 4, 6 and 8 and a methoxy group at position 1. Isolated from a sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells). It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterotricyclic compound, an aromatic ether, an enone and a cyclic ether.'}"
+Cl.N=C(N)SCCc1cn2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 2-aminomethyl-2-imidazole in which the exocyclic amino hydrogens are replaced by a methylsulfanyl group. It is a metabolite of the drug sulfanyl. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a sulfoxide, a member of imidazoles and a primary amino compound.'}"
+CS(=O)(=O)O.Cc1nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c(O)c1C,CI,0,{'generated_text': 'The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of escitalopram and methanesulfonic acid. Used for treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an escitalopram(1+).'}
+Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(O)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2,3,4-tetrahydropyrrole substituted at position 1 by a 2-hydroxy-1-(hydroxymethyl)ethyl group. It is a member of pyrroles, a tertiary alcohol and a C-nitro compound.'}"
+C1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiophene-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 benzothiophenes. It derives from a 1,3-benzothiophene-2-thiol.'}"
+CN(C)CCN(C)C(=O)C1CCCN1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(dimethylamino)ethyl group at the 1-position as well as N-methylpyrimidin-2-yl and 3-(dimethylamino)propyl groups at the 4-position. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a sedative. It is a member of piperidines, a tertiary amino compound, a pyrimidinecarboxamide and a tertiary amino compound. It is a conjugate base of a pethidine(1+).'}"
+CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 2-(piperidin-1-yl)pyrrolo[2,3-b]pyridine carrying additional ethyl, 1-carboxyethyl and ethoxy substituents at positions 3,4 and 5 respectively. It is a member of pyrrolopyridines, a member of piperidines, a hydrazone and a monocarboxylic acid amide.'}"
+Cc1ccc2oc(=O)c(-c3ccccc3)nc2c1,CI,0,{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a cyclohexyl group at position 2. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a member of chromones and a member of cyclohexanones. It derives from a chromone.'}
+COC(=O)c1ccc(OCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-(2-methoxyethyl)-3-oxocyclopentanecarboxylic acid with the hydroxy group of methyl ferulate. It is an acetal, a member of cyclopropanes, a cyclic ketone and an ether. It derives from a ferulic acid.'}"
+COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 3-(4-amino-5-methoxy-2-methylphenyl)propyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines, an aromatic ether, a primary amino compound and a secondary amino compound.'}"
+Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)cnc2c1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a triazolo substituent at the 1-position, a methyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative. It is a triazolobenzodiazepine and an organochlorine compound.'}"
+COc1ccc(CSc2nc3ccccc3nc2-c2cccs2)cc1,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine that is 10,11-dihydrodibenzo[b,f]thiazepine substituted by a 3-(4-methoxyphenyl)propyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzothiazepine and a monomethoxybenzene.'}"
+COc1cc2c(oc(=O)c3c4occc4cc(OC)c23)c2cccc(OCc3ccccc3)c12,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-methoxybenzaldehyde 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 ether.'}"
+COc1cc2c(oc(=O)c3cc4ccoc4c(OC)c32)c2cccc(O)c12,CI,0,{'generated_text': 'The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.'}
+CC1=CC(=O)OC2(C1)CC1CCC2CN1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a nitrate ester that is the methyl ester of nitric acid. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic. It is a nitrate ester and a methyl ester. It derives from a nitrate.'}"
+CCOC(=O)C12CCC(=O)C=C1C(C)C(=O)CC2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.'}"
+COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)OC)c2)cc1S(=O)(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at positions 4 and 5 have been replaced by sulfo groups. It is an enol, an enone and a sulfone. It derives from a cyclohex-2-enone. It is a conjugate acid of a (4S)-4-(methanesulfonatoethoxy)cyclohex-1-en-1-one(1-).'}"
+CCc1nnc(-c2nsc3ccccc23)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,2,3,4-tetrahydro-1,3-benzothiazole substituted by a propyl group at position 5. It has a role as a xenobiotic and an environmental contaminant. It is a member of benzothiazoles and a tertiary amino compound.'}"
+COc1ccc(Nc2nnc(-c3nsc4ccccc34)s2)cc1,CI,0,"{'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-(2-methoxyphenyl)-3-(1,2-benzothiazol-2-yl)propyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic ether, a tertiary amino compound and a member of benzenes.'}"
+O=C(O)CCC(=NNc1nsc2ccccc12)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-(2-chlorophenyl)propanoic acid with the amino group of 5-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl-1,3-thiazol-2-amine. It has a role as a nematicide and a xenobiotic. It is a member of 1,3-thiazoles, a hydroxamic acid and an organochlorine compound.'}"
+O=C1CCC(c2ccccc2)=NN1c1nsc2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-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-benzothiazole-2-thiol.'}"
+O=C1CCC(c2ccc(Cl)cc2)=NN1c1nsc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(p-chlorophenyl)ethyl, methyl, and cyclohexyl groups, respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of monochlorobenzenes and a member of cyclohexanols.'}"
+Nc1ncnc2c1ncn2C1CC(OC2CCCCO2)C(CO)O1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-hydroxycyclohexyl)methyl, 2,2-dihydroxypropyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monoterpenoid indole alkaloid, an organic heterobicyclic compound, a tertiary amino compound and a cyclic ether.'}"
+CC(C)(C)[Si](OC1CC(n2cnc3c(N)ncnc32)OC1CO)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiomorpholines that is 2-amino-7-(trimethylsilyl)cyclohexane in which the oxygen atom of the epoxy group is replaced by a nitrogen atom. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of thiomorpholines, an organosilicon compound, a cyclic ether, a conazole fungicide and a triazole fungicide.'}"
+COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a methoxy group at position 2 and a 1-hydroxycyclohexyl group at position 5. It has a role as a metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a member of oxolanes. It derives from an oxolane.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccccc2O)n1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by hydroxy, oxo, and 1-chlorophenyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an antidepressant, an alpha-secretase activator and a GABA agent. It is a pyrazolopyridine, a member of monochlorobenzenes, a secondary alcohol and a tertiary amino compound.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(O)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and methyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a biaryl.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(O)c2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and methyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a biaryl.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc([N+](=O)[O-])cc2)n1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-oxopropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a member of monochlorobenzenes and a monocarboxylic acid amide.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc([N+](=O)[O-])c2)n1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-oxopropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a member of monochlorobenzenes and a monocarboxylic acid amide.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc(Cl)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(p-carboxyphenyl)phenyl, oxo, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a member of cyclopropanes, a monocarboxylic acid amide and a tertiary carboxamide.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2cccc(Cl)c2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a biaryl.'}"
+COc1ccc(C2C(=O)C(Cl)N2Nc2nc(C)cc(O)n2)cc1OC,CI,0,"{'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-chloro-5-methoxy-2-oxoethyl group at position 1, a methoxy group at position 3, and an amino group at position 6. It is a metabolite of the drug amoxicillin. It has a role as a marine xenobiotic metabolite. It is a member of pyrazolopyridines, an aromatic ether, a member of monochlorobenzenes, a biaryl, an aromatic ketone, a primary amino compound, a secondary amino compound and a tertiary amino compound.'}"
+Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccco2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and methyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a pyrimidone.'}"
+O=C1C(Cl)N(c2ccc(Cl)cc2Cl)C1c1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a 1,3-diazepanone ring with two 4-(2,4-dichlorophenyl)- substituents at position N-1 and N-4. It has a role as a metabolite and an anti-HIV agent. It is a 1,3-diazepanone and a dichlorobenzene.'}"
+O=C(NN1C(=O)C(Cl)C1c1ccccc1O)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by hydroxy groups. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a pyridazinone, a tertiary alcohol and a member of phenols.'}"
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic peptide antibiotic that is 3-chloro-4-hydroxy-1H-cyclopropa[d]pyrimidine-2,4(3H,5H)-dione substituted by a methoxy group at position 4 and a 3-hydroxy-4-methoxyphenyl group at position 7. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide and a metabolite. It is a cyclic ether, a member of phenols, a cyclic ketone, an aromatic ether, a cyclic ketone and a monocarboxylic acid amide.'}"
+O=C(NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the 4-(5-[(2-chloro-4-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-3-yl)ethyl]phenylnitro group of 1,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid. A fungicide used to control rice blast. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pyrroles, a member of pyrazoles, a monocarboxylic acid, an organochlorine compound and a secondary alcohol.'}"
+O=C(NN1C(=O)C(Cl)C1c1cccc([N+](=O)[O-])c1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the 4-(5-[(2-chloro-4-oxo-3,4-dihydro-2H-pyrrol-2-yl)methyl]phenyl(4-nitrophenyl)methanol) derivative of alanine. It is a C-nitro compound, a pyrrolecarboxylic acid, an organochlorine compound and a member of pyrroles.'}"
+O=C(NN1C(=O)C(Cl)C1c1ccccc1Cl)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-hydroxycyclohexyl, methyl, and hydroxy groups, respectively. It is a member of pyrazoles, a member of cyclohexanones and a dichlorobenzene.'}"
+O=C(NN1C(=O)C(Cl)C1c1cccc(Cl)c1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by hydroxy and p-chlorophenyl groups, respectively. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a pyridazinone, a member of monofluorobenzenes and a secondary alcohol.'}"
+O=C(NN1C(=O)C(Cl)C1c1ccc(O)cc1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and hydroxymethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-).'}"
+O=C(NN1C(=O)C(Cl)C1c1cccc(O)c1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by hydroxy and cyclohexyl groups, respectively. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanones, a pyridazinone, a member of monochlorobenzenes and a secondary alcohol.'}"
+COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)ccc1O,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1,4-dihydro-2H-pyrrolo[2,3-c]pyrimidin-5(4H)-one in which the hydrogens at positions 4 and 5 are substituted by hydroxy and 2-oxoethyl groups, respectively. It is an oxamic acid, a cyclic hydroxamic acid, a pyrrolopyrimidine and a hydroxypyrrolidine.'}"
+COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole-3-carboxamide which is substituted by a 2-chloro-4-methoxyphenyl group at position 2 and by a methoxy group at position 5. It is a member of monochlorobenzenes, a member of pyrroles, a member of phenols and a secondary carboxamide.'}"
+O=C(OCc1ccccc1C1CSCSC1)c1cc(C(=O)OCc2ccccc2C2CSCSC2)c(C(=O)OCc2ccccc2C2CSCSC2)cc1C(=O)OCc1ccccc1C1CSCSC1,CI,0,"{'generated_text': 'The molecule is a cyclodepsipeptide that is 3alpha-sulfanyl-4-methyl-1,4-thiazepane in which the hydrogen at position 2 has been replaced by a 2,4-disulfanylphenyl group. It is a cyclodepsipeptide and a thiazepine. It derives from a hydride of a 5alpha-sulfanyl-4-methyl-1,4-thiazepane.'}"
+Cn1c(=N)c2cnn(-c3ccccc3)c2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, an alpha-secretase activator and a GABA agent. It is a pyrazolopyridine and a primary amino compound.'}"
+COc1ccc(Nc2cnc3cc(N)ccc3n2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 3-(4-amino-5-methoxy-2-methylphenyl)propyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines, an aromatic ether, a primary amino compound and a secondary amino compound.'}"
+N#Cc1ccc(Nc2cnc3cc(N)ccc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dioxo-2,3-dihydro-1H-indol-2-yl group. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of indoles, a nitrile and a primary amino compound. It derives from a cyanamide.'}"
+Nc1ccc2ncc(Nc3ccc(Cl)c(Cl)c3)nc2c1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a trimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.'}"
+COc1cc(Cc2ccc3c(c2C#N)N(C)c2ccccc2S3)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is a derivative of thiolane, a metabolite of thiolane. It has a role as a xenobiotic metabolite. It is a member of thiolanes, a nitrile and an aromatic ether. It derives from a thiolane.'}"
+CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1cc3ccccc3nc1S2,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is rhodanine in which the two methylene hydrogens have been replaced by a 2,2-dimethyl-1-(1,3-benzothiazol-2-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of benzothiazoles, a member of pyrroles, an olefinic compound and a thiazolidinone. It derives from a rhodanine.'}"
+Clc1ncnc2c1ncn2CCCCCCCCCCCCn1cnc2c(Cl)ncnc21,CI,0,"{'generated_text': ""The molecule is a hypochlorite that is the hydrochloride salt of 1,1'-hexadecane-1,16-diamine. It has a role as a serotonergic agonist. It contains a 1,1'-hexadecane-1,16-diamine.""}"
+Cc1cn(CC2OCC(CO)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a morpholinemonocarboxylate that is the conjugate base of oxetanocin A, arising from deprotonation of the carboxy group. It is a conjugate base of an oxetanocin A.'}"
+Cc1ccc(-n2cc(C(=N)NO)c3ccccc3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-oxoquinazolin-3-yl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a tertiary alcohol.'}"
+CC1CCc2c(sc3ncnc(NN=Cc4ccc(Cl)cc4)c23)C1,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by tetrahydro-2H-pyran-4-yl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a triazolothiadiazole and a member of pyridines.'}"
+COc1cccc2c(NCCC[N+](C)(C)O)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl.[Cl-],CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining osimertinib with one molar equivalent of hydrochloric acid. Used for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains an osimertinib(1+).'}"
+CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC(C)C)OC(C)C)=NN1c1ccc([N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of insecticide fenacetyl. It is a conjugate base of an insecticide fenacetyl.'}
+COc1cc(C(C#N)NNc2nc(C)cc(O)n2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 3,4-dimethoxybenzoic acid with the amino group of 1-(2-aminoethyl)-2,6-dimethyl-4-(2-methoxyethyl)hydrazine. It has a role as a formyl peptide receptor agonist. It is a member of hydrazines, a nitrile, an aromatic ether and a hydrazone.'}"
+NC(=O)C1(c2ccccc2)Nc2ccccc2S1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-[(cyclohexylcarbamothioyl)amino]benzoic acid with the primary amino group of a molecule of morpholine. It is an azamacrocycle, a member of morpholines, a monocarboxylic acid amide, a thiol and a member of benzenes.'}"
+NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,CA,1,{'generated_text': 'The molecule is an organosulfonate salt obtained by combining equimolar amounts of sulfisoxazole and dimethyl sulfide. It has a role as an anti-ulcer drug. It contains a sulfisoxazole.'}
+[O-]c1on[n+]2c1c(Nc1ccc(Cl)cc1)nc1ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by a 2-(dimethylamino)ethyl group at position 7 and by a chlorine at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of phenols and an imidazole fungicide.'}"
+OC1CCSc2ccccc21,CI,0,{'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.'}
+COc1c2c(c3ccccc3c1O)C1C=CC2C1,CI,0,"{'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.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Br)c(O)c(C(=O)O)c5)c5cc(Br)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N,CA,1,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-bromo-4-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexadecyl group. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, a cyclic ketone, an organobromine compound and a monocarboxylic acid.'}"
+CN(C)c1nc(N(C)C)nc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)n1,CI,0,"{'generated_text': 'The molecule is a triamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a dimethylamino group at position 6. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.'}"
+Nc1ccccc1S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a methyl group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.'}"
+CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(c2ccccc2)CC1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a N-(p-chlorophenyl)carboxamide group at position 4 and a 2-(2,4,6-trichlorophenyl)ethyl group at position 3. It is a member of pyrroles, a member of monochlorobenzenes, a tertiary alcohol and a monocarboxylic acid amide.""}"
+CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide and a phenylalanine derivative. It derives from an ochratoxin A.'}"
+CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes and a monocarboxylic acid amide. It contains an ochratoxin A.'}"
+N#CNC(=NCCc1c[nH]c2ccccc12)NCc1ccccc1,CI,0,"{'generated_text': ""The molecule is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug.""}"
+CC1(C)OC2C(CO)OC(N=C(NC#N)Oc3ccccc3)C2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one substituted at positions 3, 4 and 5 by (cyano)methyl, hydroxy and methyl groups respectively. It is a member of oxazolidines, a nitrile and a primary alcohol.'}"
+COC(=O)c1ccccc1NCc1cc(O)ccc1O,CI,0,{'generated_text': 'The molecule is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.'}
+O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole in which the hydrogens at positions 2 and 4 are replaced by p-chlorophenyl groups, while those at positions 5 and 6 are replaced by morpholin-4-yl groups. An antifungal and chemosensitising agent that induces oxidative stress in yeast and filamentous fungi and enhances the cytotoxic activity of 5-fluorocytosine and nitric oxide production. It has a role as an antifungal agent and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a tertiary amino compound, a conazole fungicide and an imidazole fungicide.'}"
+C=C1CC2OC2(C(=O)OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1=O,CI,0,"{'generated_text': 'The molecule is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein.'}"
+COC(=O)C1C(C(=O)OC)C12C=Cc1ccccc1C=C2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dimethyl-3-oxocyclohexanecarboxylic acid with methanol. It is a methyl ester and an oxacycle. It derives from a chrysanthemic acid.'}"
+CC(=O)Nc1ccc(S(=O)c2ccc(NC(C)=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic amide and a sulfoxide. It derives from a diafenthiuron.'}"
+N=c1[nH]nc(Sc2ccc(N)cc2)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a pyridin-3-yldisulfanediyl group at position 5. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of thiadiazoles.'}"
+CN1N=C2NCCNC3=NN(C)C(=NCCN=C1S2)S3,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by methyl, hydoxyamino and methyl groups, respectively. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is a triazolothiadiazole and a triazolothiadiazole.'}"
+CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCC,CI,0,{'generated_text': 'The molecule is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.'}
+CC(=O)OC1CC2(C)OC(Cc3ccccc32)O1,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of egonol. It has a role as an antidepressant and a metabolite. It is a member of phenols, an acetate ester and a tertiary alcohol. It derives from an egonol.'}"
+C=CC1(C)CCC(C(C)C(=O)C(C=C(C)C)OC(C)=O)C12C(=O)Oc1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.'}"
+CCN1C(=O)N(C)C(O)c2c1nc1ccccn1c2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine-3,14-dione carrying two additional ethyl substituents at positions 4 and 5. It is a pyrrolopyridine, a tertiary amino compound, a lactam and an organic heterobicyclic compound.'}"
+CC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(1,3-benzothiazol-2-yl)-2-methylbuta-1,3-diene. It has a role as an oxidative phosphorylation inhibitor. It is an organic disulfide and a member of benzothiazoles.'}"
+O=C(CC(CC(=O)Oc1c(Br)cc(Br)cc1C(=O)O)C(=O)Oc1c(Br)cc(Br)cc1C(=O)O)Oc1c(Br)cc(Br)cc1C(=O)O,CI,0,{'generated_text': 'The molecule is a tetracarboxylic acid that is a mixed acid anhydride obtained by combining four molecules of bromosuccinic acid with four molecules of water. It is used as an antibacterial agent in veterinary medicine. It has a role as an antibacterial agent. It is a tetracarboxylic acid and an organobromine compound. It derives from a succinic acid.'}
+NC(CCCC(N)P(=O)(O)c1ccccc1)P(=O)(O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 6-aminohexyl group. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid.'}"
+NC(=O)c1ccc2cc(O)c(O)cc2c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+CC(C)NC1CCCCC2c3ccccc3C12O,CI,0,"{'generated_text': 'The molecule is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-hydroxypropan-2-yl group. It is a secondary amino compound, a secondary alcohol and an olefinic compound.'}"
+CC(=O)OC12C(=NO)CCCCCC1c1ccccc12,CI,0,{'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 5-hydroxyindole. It has a role as a metabolite. It is an indolyl carboxylate ester and a 5-hydroxyindole ester. It derives from an indole-3-carboxylic acid.'}
+c1ccc2c(c1)C1CCCCCC21N1CCOCC1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(morpholin-4-yl)propyl group at the nitrogen atom. It has a role as a local anaesthetic. It is a member of morpholines and a tertiary amino compound.'}
+CC(C)(C)C(=O)OC12C(=NO)CCCCCC1c1ccccc12,CI,0,"{'generated_text': 'The molecule is a copolymer composed of a 9-membered ring macrolactone core, an N,N-dimethylpropanoyl group and a hydroxy function at C-1. It is a copolymer macromolecule and a polyester macromolecule.'}"
+CC(C)NC1CCCCC2c3cc(F)ccc3C12O.Cl,CM,1,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of loxoprofen and hydrochloric acid. It has a role as a dopamine agonist and an antiparkinson drug. It contains a loxoprofen(1+).'}
+O=C1c2ccccc2CCCCCCCCCCC12OCCCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a hexadecyl group. It is a dioxolane, a cyclic acetal and a member of hexahydronaphthalenes. It derives from a hydride of a 1,3-dioxolane.'}"
+CC1(c2cccc(C3CCC4(C=CC3=O)OCCO4)c2)OCCO1,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional hydroxy substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.'}"
+OC12c3ccccc3C1CCCCCC21OCCCO1,CI,0,"{'generated_text': 'The molecule is a benzodioxole that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an ethoxy group at position 5. It is a benzodioxole and a cyclic acetal.'}"
+Cc1ccc(C)c2c1C1CCCCC3(OCCCO3)C21O,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane substituted by a hydroxy group at position 1 and a methylenedioxy group across positions 6 and 7. It has a role as a plant metabolite. It is a member of chromanes, a member of phenols and an organic heterotricyclic compound.'}"
+CC1(c2cccc3c2C2(O)C=CC4(CCC32)OCCO4)OCCO1,CM,1,"{'generated_text': 'The molecule is a benzochromenone that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene which is substituted by a methyl group at position 6 and by a (2-hydroxyethoxy)methyl group at position 11. It is a benzochromenone, an aromatic ether, a member of phenols and a primary alcohol.'}"
+O=S1(=O)c2ncn(COCCO)c2N=C2NC(c3ccccc3)=[O+][Ag-][NH+]21,CI,0,{'generated_text': 'The molecule is the monosodium salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It contains an erlotinib.'}
+N#CC(=C(S)Nc1ccccc1)c1nc2ccccc2[nH]1,CI,0,"{'generated_text': 'The molecule is a 2-aminopurine that is the N-methyl derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.'}"
+O=C1OC2C=CC1C1(CCOC1=O)C2,CI,0,{'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.'}
+COc1cc(OC)cc(C(=O)CC(=O)c2cc(OC)cc(OC)c2)c1,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyether and a diarylheptanoid. It derives from a curcumin.'}"
+COC(=O)NC(C(=O)NC(OCc1ccccc1)C1COC(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propionyl group at position 5. It has a role as an insecticide and a carbamate insecticide. It is a member of benzimidazoles, a carbamate ester and an organosilicon compound. It derives from a hydride of a 1H-benzimidazole.'}"
+Nc1ncnc2c1ncn2C1C(O)C(CO)C1CO,CI,0,"{'generated_text': 'The molecule is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.'}"
+Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ncnc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is an N-sulfonylcarboxamide that is a derivative of adipamic acid in which one of the amino hydrogens is replaced by a 2-sulfonatoethyl group. It has a role as a fluorochrome. It is a member of adipamic acids and a N-sulfonylcarboxamide. It derives from an adipamic acid.'}
+Cn1c2ccccc2c2ccc3c(c21)C(=O)C(c1ccccc1)=CC3=O,CI,0,"{'generated_text': 'The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.'}"
+O=S([O-])(O)=[OH+].O[Ru+2]12345(O)(O)C6=C1C2=C3C4=C65,CI,0,{'generated_text': 'The molecule is a hydrate that is the trihydrate form of dihydrofluorescein disulfide. It has a role as a fluorochrome. It is a hydrate and a halide mineral. It contains a dihydrofluorescein.'}
+CC1(O)CC2C(CC1SCCO)C2(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at positions 2, 3, and 5 by hydroxymethyl, methyl, and methyl groups respectively. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a beta-hydroxy ketone, an organosulfur heterocyclic compound and a cyclic ether.'}"
+CC12CC3C(CC1SCC(=O)O2)C3(C)C,CI,0,"{'generated_text': 'The molecule is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a methylsulfanyl group at position 3 and an oxo group at position 6. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an organic heterotricyclic compound and a cyclic ketone.'}"
+O=C(O)CCc1cccc2c1oc1c(CCC(=O)O)cccc12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+COP12(OC)NC(=O)OC1(C(F)(F)F)c1ccccc1O2,CI,0,"{'generated_text': 'The molecule is an oxazinane that is 1,3-oxazinane substituted by a 2,4-difluorophenyl group at position 2 and a methoxy group at position 4 respectively. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an oxazinane, a carboxylic ester, an organofluorine compound and a member of phenols.'}"
+CC1(C)OP23(NC(=O)OC2(C(F)(F)F)c2ccccc2O3)OC1(C)C,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 3-methyl-2-oxo-4-(trifluoromethyl)butane-1,2-diol in which the hydrogen of the hydroxy group has been replaced by a trimethylsulfinyl group. It is an organofluorine compound, an organofluorine compound and a sulfoxide.'}"
+CC1CC(O)C2(O)C13CC(OC(=O)C3O)C(C)(O)C21COC1=O,CI,0,"{'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.'}"
+CC(=O)[O-].Clc1ccc2c(c1)C=[N+]1CC[N+]3=Cc4cc(Cl)ccc4[OH+][Mn+3]13[OH+]2,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of apraclonidine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an apraclonidine.'}
+C[N+](C)(C)C.O=S(O)(=[OH+])c1cc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O[Zn]Cl)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(O)=[OH+])c3cccnc3c2O[Zn]Cl)cc1S(=O)(O)=[OH+],CA,1,"{'generated_text': ""The molecule is an organic sulfate salt composed of two molecules of guanosine 5'-monosulfate ions and one of sulfuric acid. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a guanosine 5'-monosulfate(2-).""}"
+Cc1cccc2c1Oc1ncccc1C2NC(=O)CN(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methyl group at position 8 and a -(dimethylamino)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 tertiary amino compound and a diol.'}"
+Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CCN1CCOCC1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.'}"
+CCN(CC)CCC(=O)NC1c2ccc(Cl)cc2Oc2c(C)cccc21,CI,0,"{'generated_text': 'The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-(2-chlorophenyl)-N-(2-fluoroethyl)cyclohexanamine with propanoic acid. It is a member of monochlorobenzenes, a monocarboxylic acid amide, an aromatic amide and a member of (trifluoromethyl)benzenes.'}"
+CCOC(=O)c1c(SCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the ethyl ester of [(6-acetoxy-1,2,4-triazol-1-yl)sulfanyl]acetic acid. It is a member of thienotriazolodiazepines, an ethyl ester and a tertiary amino compound.'}"
+CCOC(=O)c1c(N)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, thiocarbonyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a pyrazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-pyrazole.'}"
+CN1CCN(C(=S)N(C)C(=O)c2ccco2)CC1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-hydroxyethyl group at the nitrogen atom. It is a metabolite of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid amide, a N-alkylpiperazine and a tertiary amino compound.'}"
+O=C(c1cccs1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-arylpiperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-methylpiperazin-1-yl)sulfanediyl group and a 3,5-di(pyridin-4-yl)phenyl group respectively. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-arylpiperazine, a N-arylpiperazine, a member of pyridines and an olefinic compound.'}"
+CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt of alverine. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains an alverine(1-).'}"
+Nc1ccc2nc(NCc3ccc(F)cc3)cnc2c1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a trifluoromethyl subsitituent at the 2-position and a methyl substituent at the 6-position. It has a role as a sedative. It is a triazolobenzodiazepine and an organofluorine compound.'}"
+Cc1cn(CC2OC(CO)C(CO)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by a (2-hydroxyethyl)(hydroxy)methyl group at position 5. 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, an antineoplastic agent and an antimicrobial agent. It is a member of oxazolidinones, a gamma-lactone, a primary alcohol and a tertiary alcohol.'}"
+COc1ccc(C2CC(=O)N2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a methoxy substituent at position 4 and a methyl substituent at position 5. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.'}
+COC(=O)C1CCCCCC2C(CO)=C(C)C(=O)C12,CI,0,"{'generated_text': 'The molecule is a phthalate ester obtained by the formal condensation of one of the hydroxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a phthalate ester and a dicarboxylic acid monoester. It derives from an octanoic acid.'}"
+COC(=O)C1CCCC2C(CO)=C(C)C(=O)C12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(2,3-dihydroxypropyl)-4-oxocyclohexanecarboxylic acid with methanol. It has a role as a plant metabolite. It is a methyl ester, a member of cyclohexanones, a primary alcohol and a homoallylic alcohol. It derives from a 2-(2,3-dihydroxypropyl)-4-oxocyclohexanecarboxylic acid.'}"
+CCN(CC)C(=O)CCn1cc(F)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of ethyl 4-fluoro-3-oxopropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ethyl 4-fluoro-3-oxopropanoic acid.'}"
+CN(CCN(C)C(=O)CCn1ccc(=O)[nH]c1=O)C(=O)CCn1ccc(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is gamma-glutamylbutyric acid in which the methylene hydrogens at position 3 are replaced by a methyl group and a 4-carboxybutanamido group respectively. It has a role as a human metabolite. It is a tertiary amino compound and a monocarboxylic acid anion. It derives from a gamma-glutamylbutyric acid. It is a conjugate base of a gamma-Glu-Tyr(1+).'}
+CN(CCN(C)C(=O)CCn1cc(F)c(=O)[nH]c1=O)C(=O)CCn1cc(F)c(=O)[nH]c1=O,CI,0,"{'generated_text': ""The molecule is a member of the class of tianamides that is N,N-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]ethyl-1,3-oxazolidin-2-yl]acetamide in which the nitrogen of the ethyl group is substituted by a 3-carboxy-4-fluoro-5-oxohexan-2-yl group and in which one of the nitrogen is substituted by a 3-carboxy-4-fluoro-5-oxohexan-2-yl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of tetrahydrofurans, a tertiary carboxamide, a member of monofluorobenzenes and a N-acylpiperazine.""}"
+Cc1ccc(S(=O)(=O)OC(c2ccc(Cl)cc2Cl)C2OC(=O)c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a sulfone.'}"
+CCCCN=C(OC1C=CCCC1)SC,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a butylsulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an aryl sulfide and a member of pyrrolidines.'}
+C=CC1CCC[N+]1(CC(=O)OCC)Cc1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is an organic bromide salt of cetyltrimethylammonium. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion.'}
+CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(N(C)C)cc1)C2=O,CI,0,{'generated_text': 'The molecule is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist.'}
+COc1ccc(N2C(=O)CC(c3c[nH]c4ncccc34)C2=O)cc1.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.'}
+O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccccc3)c21,CI,0,"{'generated_text': 'The molecule is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by phenyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as an estrogen receptor antagonist, an antineoplastic agent and a metabolite. It is a spiro compound, a member of pyrroles and an enone.'}"
+O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c21,CI,0,{'generated_text': 'The molecule is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.'}
+Cl.O=C1CCCCC1CN1CCOCC1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-chloro-4-methoxyphenyl group at the nitrogen atom. It is a member of morpholines and a monomethoxybenzene. It derives from a morpholine.'}
+COc1ccc2c(c1OC)C(=O)N1C2=Cc2c(cc3c(c2OC)OCO3)CC1N(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxoindoles that is 1,3-oxoindole which is substituted by a [(dimethoxyphosphorothioyl)(methyl)amino]methyl group at position 2 and a methoxy group at position 5. It is an aromatic ether, a member of oxoindoles, a tertiary amino compound and an organic heterotricyclic compound.'}"
+O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(O)cc1,CI,0,"{'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 1,2,4-triazol-1-yl groups and at positions 3 and 6 by morpholin-4-yl groups. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of morpholines, a member of pyrazoles, a triazolobenzene and an aromatic ketone.'}"
+O=C(CNc1ccccc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 2 is substituted by a [(2,4-dichlorophenyl)amino]methyl group. It is a member of 1,3-benzoxazoles, a dichlorobenzene, a tertiary amino compound and a secondary amino compound.'}"
+O=C(CNc1cccc(Cl)c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'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 p-chlorophenyl, 1H-pyrrolidin-2-yl and a methyl group, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes, a member of pyridines and a secondary amino compound.'}"
+O=C(CNc1ccc(Cl)cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'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 p-chlorophenyl, 1H-pyrrolidin-2-yl and a methyl group, respectively. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It is a member of pyrazoles, a member of pyridines, a member of monochlorobenzenes and a tertiary amino compound.'}"
+O=C(CNc1ccccc1[N+](=O)[O-])Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'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.'}"
+O=C(CNc1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,{'generated_text': 'The molecule is an N-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 N-nitro compound.'}
+O=C(CNc1ccc([N+](=O)[O-])cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'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.'}"
+COc1cccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a methoxycarbonylmethyl substituent at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+COc1ccc(NCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a methoxycarbonylmethyl substituent at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+O=C(CNc1ccc(Cl)cc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'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-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrahydropyrimidin-1-yl)propyl group. It is a member of triazoles, a dichlorobenzene, an olefinic compound, an enamine and a secondary amino compound.'}"
+CC1=NC(=Cc2ccccc2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 3 and 5 by hydroxy, methyl and 4-oxobut-1-en-1-yl groups, respectively. It is a pyrazolopyridine and a member of phenols.'}"
+CC1=NC(=Cc2ccc(O)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 3 and 5 by methyl, 2-hydroxy-4-methyl-5-oxopyridin-1(2H)-yl and cyclopropylnitrilo groups, respectively. It is a pyrazolopyridine, a member of cyclopropanes and a ketone.'}"
+COc1cc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC,CI,0,"{'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-(3,5-dimethoxyphenyl)-2-oxoethyl group at position 1, methoxy groups at positions 3 and 4, and a pyridin-4-yl group at position 5. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. 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 pyridines, a dimethoxybenzene, an aromatic ether, a secondary amino compound and a tertiary amino compound.'}"
+CC1=NC(=Cc2cccc(Cl)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 4-chlorophenyl group and at position 3 by a methyl group. It is a member of triazoles, a member of monochlorobenzenes and a tertiary carboxamide.'}"
+COc1cccc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1,CI,0,"{'generated_text': ""The molecule is a member of the class of triazoles that is 1-(2,4-dihydro-1H-1,2,4-triazol-1-yl)-3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-1-one in which the hydrogen at position 2 of the 1,3-dioxolane ring is substituted by a 1-hydroxy-4-methoxyphenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of triazoles, a member of benzodioxoles, an aromatic ether and a member of phenols.""}"
+COc1cccc(C=C2N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1,CI,0,"{'generated_text': ""The molecule is a member of the class of triazoles that is 1-(2,4-dihydro-1H-1,2,4-triazol-1-yl)-3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-1-one in which the hydrogen at position 2 of the 1,3-dioxolane ring is substituted by a 1-hydroxy-4-methoxyphenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of triazoles, a member of benzodioxoles, an aromatic ether and a member of phenols.""}"
+O=C1C(=Cc2cccc(O)c2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by morpholin-4-yl and (1,2,4-triazol-1-yl)phenyl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-oxazoles, a member of morpholines, a member of triazoles, a conazole antifungal drug and a triazole antifungal drug.'}"
+COc1ccccc1C=C1Sc2scc(CC(=O)Nc3ccccc3)[n+]2C1=O.[Br-],CI,0,{'generated_text': 'The molecule is an organic bromide salt of 4-bromo-1-methoxy-2-methyl-1H-benzo[de]isoquinoline-5-carboxamide. It is a hydrate and a pyridinium salt. It contains a 4-bromo-1-methoxy-2-methyl-1H-benzo[de]isoquinoline-5-carboxamide.'}
+C=C1CC(C#N)(C#N)C2C1CC1CCCC12.C=C1CC(C#N)(C#N)C2CC3CCCC3C12,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a cyclohexyl group while a second hydrogen is replaced by a p-cyanophenyl group. It is a nitrile and a member of cyclohexanols. It derives from an acetonitrile.'}
+CC1=CC(=O)C(=CN2CCNC2=S)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an acetyl group at position 5, a hydroxy group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide pyridazinone. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a member of acetamides and a member of pyridines.'}"
+COc1cc(C=C2NC(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)ccc1O,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.'}"
+C=CCOC(=O)Cn1cnc2c(N)ncnc21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the propyl ester of 3-aminoprop-2-en-1-ol. 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, an aminopyridine, a pyrimidine fungicide and a secondary amino compound. It derives from a propan-1-ol.'}"
+Cc1[nH]c(=N)sc1C(=O)Nc1nnc[nH]1,CI,0,{'generated_text': 'The molecule is a semicarbazone obtained by formal condensation of the keto group of pyridin-3-ylcarbonyl-L-cysteine with the hydrazino group of semicarbazide. It is a member of pyridines and a semicarbazone. It derives from a pyridin-3-ylcarbonyl-L-cysteine.'}
+Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)c(C)nc2C)cc1,CI,0,"{'generated_text': 'The molecule is a pyrenesulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by ethyl, cyclohexyl, and 3-methylpiperazin-1-yl groups, respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antirheumatic drug and an antirheumatic drug. It is a sulfonamide, a member of piperazines and a sulfonamide antibiotic.'}"
+O=C1Nc2ccccc2C(=O)C1=CNC(=S)NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 4-(methylthio)quinoline-5-carboxylic acid with the amino group of 2-aminopyridine. It is a member of quinolines, a monocarboxylic acid amide, a monohydroxyquinoline and a thiopyridine.'}"
+O=C1C(=CNC(=S)c2ccccc2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a thiophenecarboxamide obtained by formal condensation of the carboxy group of 4-(trimethylsulfanyl)benzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a thiophenecarboxamide, an aryl sulfide and a member of pyridines.'}"
+NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by a methoxy group at position 3 and an acetylamino group at position 4. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a monomethoxybenzene.'}"
+Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 2-hydroxy-2-[(9-nitrobenzo-2,1,3-oxadiazol-4-yl)oxy]acetic acid with the hydroxy group of 3-hydroxy-1-oxononan-7-yl phenyl ether. It is a C-nitro compound, a carboxylic ester, a ketone and a hemiaminal.'}"
+Cc1ccsc1C(=O)C(CC(=O)c1cccs1)c1ccsc1,CI,0,"{'generated_text': 'The molecule is a thiophene substituted at C-2 by a 4-(1,2-thiazol-2-yl)butyl group. It has a role as an epitope. It is a member of thiophenes and an organosulfur compound.'}"
+Cc1ccc2n(c1)cc(-c1ccc(C=NNC(=N)NN=Cc3ccc(-c4cn5cc(C)ccc5[n+]4C)cc3)cc1)[n+]2C.Cl.[Cl-],CM,1,{'generated_text': 'The molecule is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium.'}
+C[n+]1c(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21.[Br-],CM,1,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.'}"
+CN1C2C=CC(=O)C1C(C#N)C2,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).'}
+CC1(C)C2CCC(=O)C1CC2,CI,0,{'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.'}
+COc1ccc(C(=O)C=Cc2ccc(OCCCOc3ccc(C=CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterotricyclic compound. It derives from a sideretin (reduced form).'}"
+COc1ccc(C(=O)C=Cc2ccc(OCCCOc3ccc(C=CC(=O)c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of p-quinones resulting from the formal oxidative dimerisation of 2-(3,4-dimethoxyphenyl)-6-hydroxy-3-methyl-1H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from a 2-(3,4-dimethoxyphenyl)-6-hydroxy-3-methyl-1H-chromen-2-one.'}"
+COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC,CI,0,"{'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)-5-methoxy-2-oxoethyl group at position 3. 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 pyrazolopyridines, an aromatic ether, a member of phenols and a biaryl.'}"
+CN1CCN(Cc2ccccc2)CC1CC#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2,6-dimethylpiperazin-1-yl group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a nitrile, a N-alkylpiperazine and a tertiary amino compound. It is a conjugate base of a pizotifen(1+).'}"
+Cc1ccc(N=C2SC(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at positions 1, 3, and 6 have been replaced by phenyl, phenyl, and methyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thioxanthenes and a thiocarbonyl compound.'}"
+O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by a chlorine. It has a role as an antiseptic drug. It is a sulfone and a C-nitro compound. It derives from a diphenylsulfone.'}
+C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2ccc(O)cc2)C(=O)[OH+]1.[Cl-],CI,0,{'generated_text': 'The molecule is the hydrochloride salt of a disodium salt composed of two ethyl groups and one phosphino group. It is a phosphinophospholipid and a disodium salt. It contains a disodium (2-phosphinoethyl)ammonium.'}
+C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(CO)C(=O)[OH+]1.[Cl-],CI,0,{'generated_text': 'The molecule is the iodide salt of valproic acid. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It is a iodide salt and a valproate salt. It contains a valproic acid anion.'}
+CC(=O)Oc1ccc2c(c1)[nH]c1c3ccc(OC(C)=O)cc3oc(=O)c21,CI,0,{'generated_text': 'The molecule is the conjugate acid of oxalyl-O-acetylhomoserine lactone; major species at pH 7.3. It is an acetate ester and an oxalyl carboxylic acid. It is a conjugate acid of an oxalyl-O-acetylhomoserine lactone.'}
+CC(=O)N1C(Nc2ccccc2)CCN1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine.'}"
+CCOC1CCN(C(=O)c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a pyrrole that is 1-pyrrole substituted by a 1-hydroxyethoxy group at position 3. It has a role as a metabolite. It is a member of pyrroles, a methyl ketone and an aromatic ether.'}"
+CCOC1CC(C)N(C(=O)c2ccccc2)O1,CI,0,{'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 methyl and 2-ethoxyethyl groups. It is a member of phenols and a tertiary amino compound.'}
+CC(=O)Nc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 6-acetamido-1H-pyrazolo[3,4-b]quinoline-3,9-dione in which the amino group at position 1 is substituted by a thiophenecarbonyl group and the hydrogen at position 3 is substituted by a 1-acetamido-2-oxoethyl group. A quinone outside inhibitor, it is a fungicide that can be used to control weeds in cereals. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a pyrazoloquinoline, a member of acetamides, a thiophenecarboxamide, a member of acetamides and an aromatic ketone.'}"
+C=CCn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt having 3-[(1-methylpyrrolidinium-1-yl)methyl]-1,3-benzothiazolium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-[(1-methylpyrrolidinium-1-yl)methyl]-1,3-benzothiazolium.'}"
+CCOc1ccc(NC(=S)NC=C(C(C)=O)C(=O)Nc2ccccc2C)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dimethylthiophen-2-yl)-4-oxo-2,5-dihydro-1,4-benzothiazepine-5-carboxylic acid with the amino group of 2-aminopyridine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase inhibitor and an anti-asthmatic drug. It is a monocarboxylic acid amide, a member of thiophenes, a retinoid and a monocarboxylic acid amide.'}"
+NC(=O)[N+](=CC(=S)Nc1ccccc1Cl)C(N)=O,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a nitrothiophene derivative of a thieno[3,2-d]pyrimidin-5-yl group. It is a C-nitro compound, a member of thiophenes and a pyridinium salt.'}"
+CCOC(=O)C(=CNC(N)=S)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.'}"
+CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1C,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-methyl-1-oxo-1,2-dihydropyridine-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide and a thiazole insecticide.'}"
+N#CC(C#N)=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at positions 3 and 5 by (2-cyanoethyl)amino and (Z)-N-(2-sulfophenyl)ethyl groups respectively. It is a thiadiazole, an aliphatic nitrile and a member of thiadiazoles.'}"
+CC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1C,CI,0,{'generated_text': 'The molecule is a member of the class of pyrimidones that is pyrimidin-2(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a pyrimidone and a methyl ketone.'}
+N#CC(C#N)=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21,CI,0,"{'generated_text': 'The molecule is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.'}"
+NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)c3ccccc3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-(methanesulfonyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a sulfone.'}"
+COc1nc(N)c(N=CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a molecule that is a macromolecule consisting of a malonamide core, each N of which carries a 2-(bis2-[(2-amino-2-oxoethyl)amino]-2-oxoethylamino)ethyl branch and with a 2-(2-methoxyethoxy)ethoxy substituent at C-2.'}"
+Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(P(=O)(O)O)c5cccc(P(=O)(O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(P(=O)(O)O)c3cccc(P(=O)(O)O)c3c2)n(C)c1.[NaH],CA,1,"{'generated_text': 'The molecule is an organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It contains a Pontamine sky blue 5B(4-).'}"
+CC(C)=CC(=O)N1CC(C)Cn2c(=S)[nH]c3cccc1c32,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-[(1-methylpyrrolidin-3-yl)methyl]-5-(prop-2-en-1-yl)pyridine in which the thienopyridine moiety has been substituted at position 3 by a (p-methylphenyl)methyl group. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is a member of thienopyridines, a thienopyridine and a monocarboxylic acid amide.'}"
+COc1cc(CC(C)=O)cc(OC)c1,CI,0,{'generated_text': 'The molecule is a ketone that is hexan-2-one substituted by a 4-methoxyphenyl group at position 1 and a methyl group at position 3. It has a role as a plant metabolite. It is a monomethoxybenzene and a ketone.'}
+COc1cc(CC(C)NC(C)c2ccccc2)cc(OC)c1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is butanamide substituted by a dimethylamino group at position 4 and a methyl group at position 2. It has a role as a metabolite. It is a monocarboxylic acid amide and an aromatic amide.'}
+COC12C=CC(C=C1C#N)CC2.COC12C=CC(CC1)CC2=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2,6-dimethylphenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.'}"
+COC12C=CC(CC1)C(C)(C)C2O,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and tert-butyl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of cyclopropanes.'}"
+O=S(=O)(c1ccccc1)C1(CCC2OCCO2)C=CC2(CC1)OCCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a [(4-methoxyphenyl)sulfonyl]methyl group at position 2 and a 1,3-benzodioxol-5-yl group at position 5. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of 1-benzofurans, an aryl sulfide and a monomethoxybenzene.'}"
+COc1cccc(C=C2SC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)c1O,CI,0,"{'generated_text': 'The molecule is a thiazolidinone that is the 5-hydroxy derivative of 1-[(2-hydroxy-4-oxo-4H-thiazol-3-yl)methoxy]-2-thioxo-1,3-thiazolidin-4-one. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of thiazolidines, a member of phenols, an aromatic ether and a thiazolidinone.'}"
+NC(=O)C(=CNC(N)=S)C(N)=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a guanidino group at position 2. It is a metabolite of the agrochemical, metam. It has a role as a marine xenobiotic metabolite. It is a member of guanidines and a thiocarboxamide.'}"
+Cc1c(CCN=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n2c([nH]c3ccccc32)c1C#N,CI,0,"{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.'}"
+CSc1nc(C)c(CCOC(C)=O)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is the ethyl ester of (1,2,4-triazol-1-yl)phosphonic acid. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an ether, an ethyl ester, a member of phosphonic acids and a triazole fungicide.'}"
+COC(C)(C)C1=CCC(C)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by methyl groups. It has a role as a plant metabolite, a flavouring agent, a fragrance and a flavouring agent. It is a tertiary alcohol and a tertiary amine.'}"
+Cc1ccc(C(=O)C=C(O)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1-azaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional methyl substituents at positions 7 and 9. It is an azaspiro compound, a lactam, an enone and a cyclic ketone.'}"
+COc1c(F)c(F)c(C(=O)C=C2Nc3ccccc3NC2=O)c(F)c1F,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 2-amino-5-ethoxy-3-oxo-3,4-dihydro-1H-inden-1-one in which both of the hydrogens at position 5 have been replaced by fluorine atoms. It is an aromatic ketone, a member of indanes, an organofluorine compound and a secondary amino compound.'}"
+NC(=S)SC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 5,6-dihydropyrimido[1,2-a]pyridazin-6-one substituted at positions 2 and 5 by phenyl and sulfanyl groups respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anti-inflammatory agent. It is a pyrimidopyridazine, an organic sulfide and a thioester.'}"
+C=CCNC(=O)NC(=O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a 2-[(prop-2-en-1-yl)thio][1,2,4]triazolo[4,3-b]pyridin-3-ylacetyl group at position 2. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a nematicide and a carotenoid biosynthesis inhibitor. It is a member of pyrazolidines, a member of acetamides, a pyridinecarboxamide and a member of phenylureas.'}"
+O=C1CSc2ccnc(=O)n21,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-thienyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a member of thiophenes.'}"
+N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(N)=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a carbamoylamino group at position 4 and a cyano group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a thiocarboxamide, a nitrile and a member of ureas.'}"
+CC(=O)OCC1OC(n2c(=S)[nH]c(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,{'generated_text': 'The molecule is a thiocyanate salt obtained by combining equimolar amounts of thiocyclam and citric acid. Used for the treatment of glaucoma. It has a role as a hapten and an antiglaucoma drug. It contains a thiocyclam(1+).'}
+CSc1nc(=O)c(C#N)c(-c2ccccc2)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the tetramethyl ester of 2-(2,4-dioxoimidazolidin-1-yl)-1H-imidazole-5-carboxylic acid. It has a role as a human urinary metabolite. It is an organic sulfide, a member of imidazoles, a carboxylic ester, a 2-hydroxy monocarboxylic acid and an imidazolidinone. It derives from a 2-(2,4-dioxoimidazolin-1-yl)-1H-imidazole-5-carboxylic acid.'}"
+CC1(C)CC(=O)C(=CNC(=S)NCCc2ccccc2)C(=O)C1,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a methyl group at position 4 and a 2-(p-carboxyphenyl)ethyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thiocarboxamides, a thiocarboxamide and a monocarboxylic acid amide.'}"
+COc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is pyrido[4,3-d]pyrazino[1,2-a]pyrimidine substituted at positions 2 and 4 by 3-methoxy-4-(morpholin-4-yl)phenyl and methyl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of pyridines, an organic heterotetracyclic compound, a tertiary amino compound and an aromatic ether.'}"
+O=[N+]([O-])c1nccn1CCCNc1c2ccccc2[n+](O)c2ccccc12.[Cl-],CI,0,{'generated_text': 'The molecule is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium.'}
+c1ccc(C2=C3c4ccccc4C4=[N+]3[Zn-2]35[N+]6=C(C(c7ccccc7)=C7c8ccccc8C(=C4c4ccccc4)[NH+]73)c3ccccc3C6=C(c3ccccc3)C3=c4ccccc4=C2[NH+]35)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.'}"
+COc1ccc(OC)c2c1-c1nnnn1CCC2(C)C,CM,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a methoxy group at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles, a tertiary amino compound and an aromatic ether. It derives from a hydride of a 1H-benzimidazole.'}"
+N#Cc1nc(-c2ccc(-c3nc(C#N)c(N)o3)cc2)oc1N,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 1,2,3,6-tetrahydropyridine which is substituted at positions 2, 4, and 6 by cyano, amino, and hydroxy groups, respectively. It is a nitrile, a primary amino compound, a member of tetrahydropyridines and a pyridone. It derives from a nitrile.'}"
+COC1(C)CCC(OS(C)(=O)=O)CO1,CI,0,"{'generated_text': 'The molecule is a methanesulfonate ester that is methanesulfonic acid in which one of the methyl hydrogens is replaced by a methanesulfonyl group. It has a role as a mutagen and an alkylating agent. It is a methanesulfonate ester, a sulfone and a primary alcohol.'}"
+COC(=O)C(O)=CC(=O)c1ccc(OC)cc1.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt obtained by formal reaction of equimolar amounts of (S)-oxpoconazole and sodium. It contains a (S)-oxpoconazole(1-). It is an enantiomer of a (R)-oxpoconazole sodium.'}
+CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1ccc(OC)c(OC)c1)S2.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt composed of equimolar amounts of tetramethylrhodamine and chloride. It has a role as a bronchodilator agent. It contains a tetramethylrhodamine.'}
+c1cncc(-c2ncc3cccnc3n2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.'}"
+N#Cc1cc(C#N)c(N)nc1N,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dicyano-2-oxo-2,5-dihydropyrimidin-4-yl group. It is a nitrile, a member of pyrimidines and a nitrile. It derives from a cyanamide.'}"
+c1ccc(CSC(SCc2ccccc2)c2ccc3c(c2)OCO3)cc1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(1,3-benzodioxol-5-yl)ethanethiol. An E-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is an organic disulfide and a member of benzodioxoles.'}"
+CC(=O)CC(O)(C(F)(F)Cl)C(F)(Cl)Cl,CI,0,"{'generated_text': 'The molecule is an acetophenone that is acetophenone substituted by a chloro group at position 2 and a 2-oxo-2-propyl group at position 1. It is a member of acetophenones, an organochlorine compound and a beta-ketoester.'}"
+COc1cc(CNC(=O)CCCCCCCCCCSSCCCCCCCCCCC(=O)NCc2ccc(O)c(OC)c2)ccc1O,CI,0,"{'generated_text': 'The molecule is an organic disulfide that consists of two molecules of N-methylpiperidine linked by a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of piperidines and a methyl ester.'}"
+CC(=O)CC1(O)C(=O)Nc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a methyl group at position 2 and by a at positions 4 and 5 by acetyl and hydroxy groups, respectively. It is a member of oxazolidines, a beta-amino acid and a secondary alpha-hydroxy ketone.'}"
+OC(CC(CC(O)(C(F)(F)F)C(F)(F)F)=NN=C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a haloalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a perfluorinated compound, a haloalkane and a volatile organic compound. It derives from a hydride of a hexane.'}"
+O=C1CC(C(O)(C(F)(F)F)C(F)(F)Cl)CCC1C(O)(C(F)(F)F)C(F)(F)Cl,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is the hydrate of tetrafluorooctane containing four chlorine atoms. It has a role as a blood substitute. It is an organochlorine compound, a hydrate and an oxalate salt. It contains a tetrafluorooctane.'}"
+O=C1C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC1C(O)(C(F)(F)Cl)C(F)(F)Cl,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is the hydrate of tetrafluorooctane phthalic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organochlorine compound, an organofluorine compound and a hydrate. It contains a tetrafluorooctane phthalic acid.'}"
+OC(NN=C1CCCC1)(C(F)(F)Cl)C(F)(F)Cl,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-(trifluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methylhydroxylamine. It is a member of pyrazoles, a dichlorobenzene, a hydroxamic acid and a tertiary amino compound.'}"
+CCOC(CCNCC(OCC)OCC)OCC,CI,0,{'generated_text': 'The molecule is a diether that is butane substituted by a 1-ethoxyethyl and a 2-methoxyethyl group at the N atoms. It has a role as a metabolite.'}
+c1ccc2c(Nc3ncco3)cccc2c1,CI,0,"{'generated_text': 'The molecule is a primary alcohol that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by methyl groups. It is a primary alcohol and a member of quinolines.'}"
+CC1=CC(=NO)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a trifluoromethyl group at position 3, a tert-butyl group at position 2 and a trifluoromethyl group at position 4. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a member of isoxazoles, a member of (trifluoromethyl)benzenes and a member of cyclopropanes.'}"
+OC(Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)nc(CC(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1,1,2,3,3,3-hexafluoropropyl)amino]butane-1,2-diol in which the hydroxyl hydrogen is replaced by a trifluoromethyl group. It is a tertiary alcohol, a member of (trifluoromethyl)benzenes, a cyclic ketone, an ether and a tertiary alcohol.'}"
+CNC(=O)OC(COC)CN1CCN(c2ccccc2C)CC1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-methoxy-3-oxopropyl)piperazin-1-yl]methylsulfanyl)ethyl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an ether, a tertiary amino compound, a member of piperazines, an ether and a carbanilate fungicide.'}"
+I.N=C(N)NCCN1CCCCCc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,3,4-tetrahydropyrimidin-2-amine in which the amino group at position 1 is substituted by a 3-(dimethylamino)propyl group. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is a member of guanidines, a member of pyrimidines, a tertiary amino compound and a secondary amino compound.'}"
+CC(=O)OC1C(=O)OC2COC(c3ccccc3)OC21,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional acetyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enoate ester and a cyclic ketal.'}"
+CC1(C)OC2OC3C(I)CN(C(=O)OCc4ccccc4)C3C2O1,CI,0,"{'generated_text': 'The molecule is an organoiodine compound that is the N-dimethyl derivative of 2-[(6-methylhepta-2,5-dien-1-yl)oxy]-6-(2,2-dimethylpropyl)-1,3-dioxolan-4-yl acetate. A fungicide used to control powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an organoiodine compound, an organoiodine compound, a carboxylic ester, a cyclic ketone, a member of phenols, an ether, a methyl ester and a tertiary amino compound.'}"
+O=C(O)C1C(OCc2ccccc2)C(OCc2ccccc2)CN1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of isoquinolines that is 1,3-dihydroisoquinoline substituted by a benzyl group at position 2 and a [(2,6-dioxoimidazolidin-1-yl)oxy]methyl group at position 5. It is a member of isoquinolines, a carbamate ester, an aromatic ether and a tertiary carboxamide.'}"
+CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(O)C1C(O)CC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is the N-(tert-butoxycarbonyl) derivative of adipamic acid. It is a member of pyrrolidin-2-ones, a carbamate ester, a dicarboxylic acid monoester and a tertiary carboxamide.'}"
+CN(N=Cc1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a C-nitro compound that is indole in which the hydrogen at position 1 is replaced by a nitro group. It has a role as an antidepressant. It is a C-nitro compound and a member of indoles.'}
+CCOC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-ethoxyethyl)carbonyl group at position 3, and a thiocarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhoea. It has a role as a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-ethyl ester and an ethyl ester.'}"
+Cc1ccc2c(c1)[nH]c(=S)n2C=C(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-cyanopyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monocarboxylic acid amide. It derives from a 2-chloropyridine and a cyanamide.'}"
+NC(=O)C(=CNC(=S)c1cccnc1)C(N)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a thiocarbamothioyl group. It is an enol, a thiocarboxamide and a member of pyrimidines.'}"
+CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(N)=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a thiocarboxamide resulting from the formal condensation of the carboxy group of icosanoic acid with the amino group of thiocarboxamide. It is a thiocarboxamide and a member of acetamides. It derives from an icosanoic acid.'}
+Cc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 4-methylidenepyrimidin-2-one in which the hydrogen at position 6 by a 5-carboxypentyl group. It has a role as a metabolite. It is a member of pyrimidines, a thiol and a monocarboxylic acid amide.'}"
+O=C(NC1CCCCC1)C(=Cc1ccccc1)NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexylcarboxamide that is cyclohexylcarbamoylbenzene in which one of the hydrogens at position 2 is substituted by a 1-(p-tolyl)ethyl group. It is a cyclohexylcarboxamide, a monocarboxylic acid amide and a member of benzamides.'}"
+O=C(NCc1ccccc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclohexyloxy)-4-methoxybenzoic acid with the amino group of 1-[(2-aminoethyl)amino]-2-oxoethylamine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, an aromatic ether, a member of cyclohexanols, a member of phenols, a benzamide fungicide and a secondary carboxamide.'}"
+O=C(O)CCCCCCCc1cccc(OCCOCCO)c1,CI,0,{'generated_text': 'The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-hydroxydodecanoic acid (12-hydroxylauric acid) with methanol. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.'}
+COc1cccc(C=C2Sc3sc(C(C)=O)c(C)[n+]3C2=O)c1O.[Cl-],CM,1,"{'generated_text': 'The molecule is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+).'}"
+CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C#N)S(=O)(=O)c3ccc(C)cc3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.'}"
+COC(=O)C(C#N)=CNC(=S)NNC(C)=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is acetamide in which one of the hydrogens has been replaced by a (methoxycarbonyl)amino group. It is a thiocarboxamide, a nitrile and a carbamate ester.'}"
+NC(=S)NC=Cc1nc2ccccc2nc1O,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the methylthioester of 1,3-benzothiazole-2-thiol. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a member of benzothiazoles, a monothiocarbamic ester and a thioester. It derives from a hydride of a 1,3-benzothiazole.'}"
+CC(=S)NC=Cc1nc2ccccc2nc1O,CI,0,{'generated_text': 'The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a hydroxy group. It is a member of oxindoles and a member of hydroxyindoles.'}
+CC(=O)NNC(=S)NC=Cc1nc2ccccc2nc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, an antineoplastic agent, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.'}"
+Cc1ccc(S(=O)(=O)C(C#N)=CN2CCNC2=S)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-thiazole that is 2-[(4-ethylpyrazol-3-yl)methyl]-1,3-thiazole carrying an additional 4-ethyl-2-thienyl group at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of 1,2-thiazoles, a nitrile and a sulfone.'}"
+Oc1nc2ccccc2nc1C=CNC(=S)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the methyl ester of [2-(2,6-dichlorophenyl)-6-(1-fluoroethyl)-1,3-benzothiazol-2-yl]carbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of benzothiazoles, a monothiocarbamic ester, a dichlorobenzene, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide.'}"
+O=C(CC(=O)Nc1ccccc1)NN=Cc1cc(N=Nc2ccc(Br)cc2)ccc1O,CI,0,"{'generated_text': 'The molecule is a quinazoline alkaloid that is a metabolite of the drug bromfenac. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a quinazoline alkaloid, a member of phenols, an aromatic amine, a secondary amino compound and an organobromine compound.'}"
+CCOC(=O)C(C#N)=Cc1ccc(N(CCC(=O)O)CCC(=O)O)c(I)c1,CM,1,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by oxo groups. It has a role as a xenobiotic, an environmental contaminant, a mitogen and a teratogenic agent. It is a nitrile and an iodoamino acid. It derives from an acetonitrile.'}"
+CC(=NNC(=O)C(C#N)=Cc1ccc(N(CCC#N)CCC#N)cc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by cyano, 3,5-bis(cyclopropylmethoxy)phenyl, and 5-norbornen-2-yl groups. It has a role as a nitric oxide donor and an anti-inflammatory agent. It is a nitrile, a member of cyclopropanes and a nitrile.'}"
+COc1cc(C=C2SC(=S)N(C=C3C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, oxo groups at positions 2 and 7 and a sulfanyl group at position 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an enol ether, an enone, a thioester and a biaryl.'}"
+COc1ccccc1NC(=S)NC=C1C(=O)NC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that results from the formal condensation of the carboxy group of 4-amino-5-(methoxymethyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid with the amino group of methylamine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidine activity. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrimidines, an aromatic amine, a benzamide and an aromatic amide.'}"
+Cc1ccc2c(c1)[nH]c(=S)n2C=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 1H-indazole which is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and p-sulfophenyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a sulfone and a dichlorobenzene.'}"
+COc1cc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (N-methylsulfanyl)methyl substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a nitrile.'}"
+Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccc(C)cc2C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dimethyl-2-(trimethylsulfonyl)benzoic acid with the amino group of (trimethylsulfamoyl)benzene-1,2-diamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a sulfonamide, a member of benzamides, a nitrile, a member of benzamides and an olefinic compound.'}"
+COc1ccc(CCNC(=S)NC=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-methoxyphenyl and (1,2,4-triazol-1-yl)sulfonyl groups. It is a nitrile, a member of triazoles, a sulfonamide and a member of monomethoxybenzenes.'}"
+N#CC(=CNC(=S)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a (2-chloro-5-oxo-1,3-dihydro-2H-pyrrol-2-yl)methyl group at position 3. It is a member of pyrroles, a nitrile and a member of monochlorobenzenes.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(N)=S,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by N-ethoxycarbonyl, thiocarbonyl, and (2-ethoxy-1H-pyrazol-1-yl)carbonyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a pyrazole insecticide, a biaryl, an ethyl ester, a member of pyrazoles and a biaryl.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CCNC1=S,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by ethoxycarbonyl, thioxo, and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a pyrazolopyrimidine, an ethyl ester, a member of piperidines and a thiocarbonyl compound.'}"
+N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a benzothiazolidine that is 4,5,6,7-tetrahydro-1,3-benzothiazolidine which is substituted at positions 2 and 6 by cyano, oxo and 3-(p-nitrophenyl)-3-oxopropyl groups, respectively. It is a benzothiazolidine, a nitrile, a C-nitro compound and an aromatic ketone.'}"
+COc1ccccc1NC(=O)C(=CC1CC(=O)NC1=S)C(C)=O,CI,0,"{'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 thioxo and 2-oxoethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 5-methoxy-2-oxo-1,2-dihydropyrrolidin-3-yl group. It is an obsolete proherbicide (via hydrolysis of the enol ring to the corresponding hydroxypyrrolidin-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proherbicide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of pyrrolidin-2-ones and a monocarboxylic acid amide.'}"
+COc1ccccc1NC(=O)C(=CNC(=S)c1ccncc1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that results from the formal condensation of the carboxy group of 4-amino-5-(methoxymethyl)-2-furoic acid with the amino group of methylamine. It is a member of furans, an aromatic amide, a member of benzamides and a methyl ester.'}"
+O=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is 2-thioxo-1,2-thiazolidine which is substituted at position 3 by a (m--trimethyl-2-oxoprop-1-en-1-yl) group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the cellular mating type 1 YM). It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of thiazolidines, a monocarboxylic acid, a member of (trimethyl-2-oxopropenyl)benzenes and a thiocarbonyl compound.'}"
+N#CC(=CNC(N)=S)C(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(naphthalen-1-yl)carbonyl and thioxo groups, respectively. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a member of naphthalenes, a member of naphthalenes, a thiocarbonyl compound and a pyridine alkaloid.'}"
+CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a thiocarbonyl group and at position 4 by an acetyl group. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is a pyridazinone, a member of acetamides and a thiocarbonyl compound.'}"
+N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole which is substituted at positions 4 and 5 by phenyl and cyano groups, respectively. It is a nitrile, a member of thiadiazoles and a nitrile. It derives from a hydride of a 1,2,3-thiadiazole.'}"
+CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-methyl-1-oxo-1,2-dihydropyridine-3-carboxylic acid with the amino group of 2-amino-3-(pyridin-2-yl)propan-1-one. It is a member of pyridines, a monocarboxylic acid amide, an aromatic ketone and a thioester.'}"
+N#CC(=Cn1c(=S)sc2ccccc21)c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a nitrile.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by N-(isopropyloxy)phenyl, chlorine, and methyl groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as a GABA-gated chloride channel antagonist, an acaricide and a nematicide. It is a member of pyrazoles, a biaryl, an aromatic ketone and a pyrazole insecticide.'}"
+CC(=O)NNC(=S)NC=C(C#N)c1nc2ccccc2s1,CI,0,{'generated_text': 'The molecule is a thiocyanate compound having a thiocyanatomethyl group at the 1-position and an N-acetyl-beta-alanine moiety at the 4-position. It has a role as a hapten. It is a member of thiocyanates and a monocarboxylic acid amide.'}
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)c1cccnc1,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by N-ethoxycarbonyl, thiocarbonyl, and (2-ethoxy-1H-pyrazol-4-yl)carbonyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a pyrazole insecticide, a thiocarbonyl compound, an ethyl ester, a member of pyrazoles and a pyrazole insecticide.'}"
+COc1ccc(NC(=O)C(=CN2C(=O)CC(=O)NC2=S)C(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by sulfanyl groups. It has a role as a hyperglycemic agent and a metabolite. It is a pyrimidone, an aryl sulfide and a monocarboxylic acid amide.'}"
+C=C1C(=O)OC2C1CCC(C)=C1C(=O)C=C(C)C12,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydro-2-benzofuran-4-yl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzofuran, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.'}"
+CCOC(=O)C(NC(C)=O)C(c1ccccc1)[Sn](Cl)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide, it is used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound, a chlorine molecular entity and an ethyl ester. It derives from a triphenylstannane.'}"
+N#CC(=Cn1ccc(=O)[nH]c1=S)c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a benzothiazolidine that is 4,5,6,7-tetrahydro-1,3-benzothiazolidine-2,4-dione in which the hydrogen at position 6 is replaced by a thioxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a benzothiazolidine derivative, an organosulfur heterocyclic compound, a member of thioxoles, a hydrazone and a thiocarbonyl compound.'}"
+NC(=S)C(=S)NC=Cc1nc2ccccc2nc1O,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the methyl ester of [2-(1-hydroxyethyl)-1H-indol-3-yl]acetic acid. 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 monothiocarbamic ester, a thiocarbamic ester and a benzimidazole fungicide.'}"
+O=C(OCc1ccccc1)C(c1ccccc1)=[N+]1C(=S)Nc2ccc([N+](=O)[O-])cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-nitrophenyl)methylidene substituent at position 5. It is a nitrofuran antibiotic, a member of thiazolidines, an aromatic ether and a C-nitro compound.'}"
+CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-oxo-2-phenylethyl and a 1H-tetrazol-5-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of tetrazoles, a monocarboxylic acid amide and an organochlorine compound.'}"
+CC(=O)NNC(=S)NC=C(C(C)=O)C(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-acetamido-2-thienylacetic acid with the amino group of thiophene-2-carboxylic acid. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a monocarboxylic acid amide, a member of acetamides, a member of thiophenes and a member of acetamides.'}"
+COc1ccc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-(2,5-dimethoxyphenyl)-2-(methoxymethylene)-1,3-thiazole-5-carboxylic acid with the amino group of 2-amino-1-methoxybenz-2-methylpyrrolidin-1-one. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of 1,3-thiazoles, an aromatic amide, a member of morpholines, a nitrile, an aromatic ether, a member of cyclopropanes and an aromatic ketone.'}"
+CCOC(=O)C(=Cc1ccc(CO)o1)P(=O)(OCC)OCC,CI,0,"{'generated_text': 'The molecule is a trialkyl phosphate, an organophosphate insecticide and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a hydride of a bicyclo[3.2.0]hepta-2,6-diene.'}"
+CCOC(=O)C(=Cc1c(C)[nH]c2ccccc12)P(=O)(OCC)OCC,CM,1,"{'generated_text': 'The molecule is an organic phosphonate that is the diester obtained by the formal condensation of the phosphonic acid group of 1-(2,2-dimethylpropyl)-2-[(ethoxycarbonyl)(methyl)amino]ethyl-9-methyl-1,3-benzothiazol-3-yl)phosphonic acid with the carboxy group of ethylphosphonic acid. It is an organic phosphonate, a member of benzothiazoles and an ethyl ester.'}"
+CCCCOP(=O)(OCCCC)C(C#N)=Cc1ccc(C)o1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the ethyl ester of [2-(3,4-dimethylbutyl)oxy](hydroxy)phosphoryl]acetic acid. 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 an ethyl ester, a phosphonic ester and a carboxylic ester.'}"
+CCOC(=O)C(C#N)=Cc1ccnc2ccccc12,CI,0,{'generated_text': 'The molecule is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an alpha-substituted cyanoacetate ester and an ethyl ester.'}
+COc1ccc(C2CC(=O)Oc3ccccc3O2)cc1,CI,0,"{'generated_text': 'The molecule is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by a methoxy group at position 3 and a hydroxy group at position 2. It has been isolated from the maize plants. It has a role as a plant metabolite. It is a chromanone, an aromatic ether and a delta-lactone.'}"
+Nc1cc(Cl)ccc1N1C(=O)C=CC1=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a lactam and a substituted aniline.'}"
+[Cl-].c1cc(C[S+]2CCCC2)sc1C[S+]1CCCC1,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a sulfonium compound and an organic chloride salt. It contains a mercaptopurine.'}
+N=C(CCSCCSCCC(=N)NO)NO,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a methylthio group, while the other is substituted by a 3-(hydroxymethyl)propyl group. It has a role as an Arabidopsis thaliana metabolite. It is a member of guanidines and an organic sulfide.'}"
+CC1=C(C)C1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a C-nitro compound that is m-xylene bearing a nitro substituent at position 5. It has a role as an explosive. It derives from a hydride of a m-xylene.'}
+CC1(C)C(C#N)C1C1=C(N2CCOCC2)C2(C)C(CCC2OC(=O)c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-cyano-4-(morpholin-4-yl)butyl group at position 4 and a cyclopropyl group at position 2. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a nitrile, a member of morpholines and a ring assembly.'}"
+CCOP1(=O)CC(C)=C(Cl)C(OC)C1,CI,0,{'generated_text': 'The molecule is an enol ether that is the cyclopropylmethyl ether of 2-chlorophenol. It has a role as a human xenobiotic metabolite. It is an enol ether and an organochlorine compound. It derives from a 2-chlorophenol.'}
+CCOP1(=O)CC(C)=C(Cl)C(O)C1,CI,0,"{'generated_text': 'The molecule is an enone that is the cyclic ketal resulting from the formal condensation of the carboxy group of 2-chloro-4-methoxybenzoic acid with ethanol. It is an enol, an enone and a member of monochlorobenzenes.'}"
+CON=C(C(=O)OC(=NC1CCCCC1)NC1CCCCC1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the methyl ester of dihydrosulfuron. It is a metabolite of the agrochemical dihydrosulfuron. It has a role as a marine xenobiotic metabolite. It is a carboxylic ester, a tertiary amine and a methyl ester. It derives from a dihydrosulfuron.'}"
+COc1cc(CC(C)NC(C)=O)cc(OC)c1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of methoxyacetic acid with the amino group of 2-amino-1-methoxypropan-1-ol. It has a role as a bacterial metabolite. It is a monocarboxylic acid amide and an aromatic amide.'}
+Cc1cc(S(=O)(=O)Nc2nncn2-c2ccc(Cl)cc2)c(S)cc1Cl,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of (2-amino-1-thienyl)methylamine. It is a sulfonamide, a member of thiophenes, an organochlorine compound, a member of naphthalenes and a primary amino compound. It derives from a benzamide.'}"
+CSC1=NS(=O)(=O)c2cc(C(=O)NN(C)C(=O)c3cc4c(cc3Cl)SC(SC)=NS4(=O)=O)c(Cl)cc2S1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-dichlorophenyl)sulfanyl and 3,5-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a pyrimidopyridazine, a dicarboximide, a dichlorobenzene, a sulfone and an aryl sulfide.'}"
+Cc1cc(S(=O)(=O)N=C(NN)NCC(=O)NN)c(S)cc1Cl,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxyimidazolidin-2-one in which the hydrogens at positions 4 and 5 have been replaced by hydrazinyl and methylsulfonyl groups, respectively. It is a hydrazone, a imidazolidinone and a hydroxamic acid.'}"
+COC(=O)CSc1[nH]c2nc(C)nc(Nc3ccccc3)c2c1C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)sulfanediyl group and at position 5 by a 2-cyano-1-(methoxycarbonyl)ethyl group. It is an aryl sulfide, a member of benzimidazoles, a nitrile and a carbamate ester.'}"
+CC(=O)OC1C(CN2CCOC2=O)OC(n2cc(C)c(=O)[nH]c2=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of trinexapac with acetic acid. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclopropanes, a carboxylic ester, an aromatic ether and a cyclic ketone. It derives from a trinexapac.'}"
+CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(CCO)CC1,CI,0,"{'generated_text': 'The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acylpiperidine, a phenylalanine derivative, a N-alkylpiperazine, a secondary amino compound and a tertiary carboxamide. It derives from an ochratoxin A.'}"
+C#CC(C)(C)Oc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at position 2 by a 2-(prop-2-yn-1-yl)ethoxy group. It is an ether, a member of cyclohexanones and a nitrile.'}"
+COC(=O)c1c2c(c3c(c1C(=O)OC)c1ccccc1n3C)C(=O)C=CC2=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by an oxo group at position 4, a methoxycarbonyl group at position 6, a methyl group at position 3 and an oxo group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a cyclic ketone, an enoate ester, a member of phenols and a cyclic ketone.'}"
+C=C1OC(=O)C2(C(C=CC)C=CC(=O)C2O)C1O,CI,0,"{'generated_text': 'The molecule is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.'}"
+COC(=O)C(=O)c1c2ccccc2n2ccc3c4ccccc4[nH]c3c12,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is an indole alkaloid, a member of psoralens and an olefinic compound. It derives from a pseurotin A.'}"
+c1ccc2c(c1)ccn2CCc1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.'}"
+c1ccc2c(c1)cc1c3[nH]c4ccccc4c3ccn21,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methyl group at position 6 and a naphthalen-1-yl group at position 11. It is an organic heterotetracyclic compound, a member of methylpyrrolidines, a naphthalene and an olefinic compound.'}"
+c1ccc2c(c1)CCN2CCc1c[nH]c2ccccc12,CI,0,"{'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 methyl and methylidene groups respectively. It is a beta-lactam, an azabicycloalkane, an alicyclic compound and a tertiary amino compound.'}"
+O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+O=C(NN=C1CCc2ccccc2C1)NN=C1CCc2ccccc2C1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of indometacin with the hydrazino group of 2,6-dimethylaniline. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbohydrazide and a member of indometacins. It derives from an indometacin.'}"
+O=C1OC(C(O)CO)C(C(O)CO)OC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of glycerol with the aldehyde group 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 cyclic acetal, a primary alcohol, an epoxide and a cyclic acetal. It derives from a 1,2-epoxypropane-1,3-diol.'}"
+CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,CI,0,"{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric 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 butyrate ester. It derives from a butyric acid.'}"
+CC1CCC2(C(=O)O)CCC3(C)C(=C2C1C)C=CC1C2(C)CCC(O)C(C)(C)C2CCC13C,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, a tricyclic diterpenoid and a cyclic terpene ketone.'}"
+CN(C)C=C(C(=O)c1ccccc1)n1nc(-c2ccccc2)cc1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3 and 5 by 2,4-dimethylphenyl, p-(1,2,4-triazol-1-yl)phenyl and N-(tert-butylcarbamoyl)phenyl groups, respectively. It is a member of pyrazoles, a member of triazoles, a tertiary amino compound and a tertiary carboxamide.'}"
+COC(=O)C1Cc2cc(O)c(O)cc2C2(CCN(C)CC2)O1.Cc1ccc(S(=O)(=O)O)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(methanesulfonyl)amino]methyl groups, respectively. It is a member of 1,3-oxazoles, a sulfone, a tertiary amino compound, an aromatic ether and a tertiary amino compound.'}"
+CCN(CC)CC.O=P(O)(OCCc1ccccc1)Oc1ccccc1O,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the ethyl ester of (1,2-phenylenedicarbamoyl)biscarbamic acid. A fungicide used to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antifungal agrochemical. It is a member of phenols, an ethyl ester, a phosphonic ester and a carboxylic ester. It derives from a 1,2-phenylenediamine.'}"
+CC(C)C(NC(=O)Oc1ccccc1)C(=O)NC1c2c(Br)sc(Br)c2C(=O)C1O,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by (propan-2-yl)amino and 2,4-dibromobenzyl groups, respectively. It is a lactam, a benzothiazepine, a cyclic ketone and a secondary carboxamide.'}"
+COc1c(C)c2c(c(=O)c3c(C)cccc3n2C)c2c1c(=O)c1c(C)cccc1n2C,CI,0,"{'generated_text': ""The molecule is an organic heterotricyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-methyl-2-oxocyclohexane-1,3-dione. 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 1.3.3.4 (monoamine oxidase) inhibitor. It is an organic heterotricyclic compound, a cyclic ketone, an enone and a cyclic ether.""}"
+Cc1cccc2c1c(=O)c1c(O)c3c(cc1n2C)OC(C)(C)C=C3,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolones that is 1,2,3,4,4a,9,10,10a-octahydropheno[2,3-b]quinolin-4-one bearing two methyl substituents at positions 1 and 8 as well as a hydroxy substituent at position 2. It has a role as a marine xenobiotic metabolite. It is a quinolone, a carbohydrazide and an aromatic ether.'}"
+COc1cc(C=Cc2sc3ccccc3[n+]2C)ccc1N(C)C.[I-],CI,0,{'generated_text': 'The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a dithiazanine.'}
+CCCCCCCCCCCCCCCCNC(=O)C(O)=CC(=O)c1ccc(C)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of acetamides resulting from the formal condensation of the amino group of 1-acetyl-2-methylphenylacetate with the carboxy group of acetic acid. It is a member of acetamides and a member of benzamides. It derives from a 1-acetyl-2-methylphenylacetate.'}
+CCc1cc2c(oc3cc(C)ccc32)c(O)n1,CI,0,"{'generated_text': 'The molecule is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.'}"
+CC#CCCCC1(C)CCCNC1=S,CI,0,{'generated_text': 'The molecule is a member of the class of thiopyrroles that is thiopyrrole substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 2. It has a role as a plant metabolite.'}
+CC(C)(C)OC(=O)N1CCCC1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone and carboxamide that is N-tert-butylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by a 3-isopropoxy-4-oxobutyl group. It has a role as a metabolite. It is a carbamate ester, a pyrrolidinone and a monocarboxylic acid amide.'}"
+COc1nc2ccc(CNc3ccc(C(=O)O)cc3)cc2nc1OC,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 4-methoxyquinazolin-2(1H)-one in which the hydrogen at position 4 is substituted by a 3-(2-methoxyethyl)-2,5-dihydro-1H-indol-3-yl group. It is a quinolinemonocarboxylic acid, a member of quinolines, an aromatic ether and a tertiary amino compound.'}"
+COc1cc(OCc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-methoxybenzaldehyde with the hydroxy groups of 1,2-dimethylpiperidine. It is an acetal, a member of piperidines and a cyclic acetal.'}"
+CCCCCCCCCCCCC(Br)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-],CA,1,"{'generated_text': 'The molecule is a 2-nitro carboxylic ester obtained by formal condensation of the carboxy group of 2-bromo-3-[(2-methylundecyl)oxy]octadecanoic acid with the hydroxy group of 2-amino-3-bromo-5-nitrofuran-2-carboxylic acid. It is a phospholipid biosynthesis inhibitor and fungicide used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolapiosa, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a 2-nitro carboxylic ester, a pyridopyrimidine, a nitrofuran antibiotic and a monocarboxylic acid amide.'}"
+C1CCN(C2=[S+][Ru-2]3([S+]=C(N4CCCCC4)[SH+]3)[SH+]2)CC1,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of a tetrasulfonium zwitterion. It is a tautomer of a tetrasulfonic acid.'}
+COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N(C)C)cc1)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-dione substituted by a 2-methoxy-4-(dimethylamino)phenyl group at position 1 and a 3-(dimethylamino)propyl group at position 5. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of cyclopropanes, a tertiary amino compound, an aromatic ether and a member of cyclopropanes.'}"
+CCOC(=O)C1C(=O)CC1(C)C,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.'}
+COC(=O)C1(CCC(=O)N(C)c2ccccc2)NNC2C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-carboxy-4-oxo-3H-imidazol-1-yl)butanoyl]aminomethyl)phenyl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an imidazolyl carboxylic acid amide, a carbamate fungicide and a tertiary carboxamide.'}"
+FC(F)C(F)(F)N1c2ccccc2Sc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is sulfamide in which the hydrogen attached to the nitrogen atom is replaced by a trifluoromethyl group. It has a role as an environmental contaminant and a xenobiotic. It is a member of sulfamides, a member of pyridines and a member of (trifluoromethyl)benzenes. It derives from a sulfamide.'}"
+CON(C)c1nc(N(C)OC)nc(N(C)OC)n1,CI,0,"{'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 guanidine moiety have been replaced by methyl groups and in which the hydrogen attached to the nitrogen has replaced by a 3,4-dimethoxyphenyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a member of guanidines, a member of guanidines, a tertiary amino compound and a dimethoxybenzene.'}"
+CC(C)(CCCCC(C)(C)C1NC(=O)N1)C1NC(=O)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at positions 2, 4, 5 and 6 by tetrahydrofuran-2-yl, methyl and hydroxy groups, respectively. It has a role as a TGFbeta receptor antagonist. It is a member of cyclohexanones, a member of pyrroles and a tertiary alcohol.'}"
+OCC1COc2cc(Cl)c(Cl)cc2O1,CI,0,{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether.'}
+COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Cu+2]23(O)(O)([OH+]C(C)=O)[n+]2cccc4ccc5ccc[n+]3c5c42)c1,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-norreticuline. It has a role as a fluorochrome. It is a quaternary ammonium ion and an organic cation. It derives from a (S)-norreticuline.'}
+CN(C)C(C1=C(O)C(c2ccccc2)N(c2ccccc2)C1=O)N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline-2,5-dione which is substituted at positions 1, 3, and 6 by methyl, oxo, and 2-(dimethylamino)ethyl groups, respectively. It has a role as an antibacterial drug, an antimicrobial agent, an EC 2.1.1.6 (acetolactate synthase) inhibitor and a bacterial metabolite. It is a quinolone, a tertiary amino compound, a secondary amino compound and an olefinic compound.'}"
+CCC(C(=O)NC1CN2CCC1CC2)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a amino acid amide resulting from the formal condensation of the carboxy group of 2-cyclohexylamine with the amino group of 2-(1-methylpyrrolidin-1-yl)ethanamine. It is an ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an amino acid amide, a member of pyrrolidines and a monocarboxylic acid amide.'}"
+O=C(NC1CN2CCC1CC2)C(c1ccc(F)cc1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2,3,4-tetrahydropyrrolidine which is substituted at positions 2 and 4 by tetrahydropyrrolidin-1-yl and trifluoromethyl groups, respectively. It is a member of pyrrolidines, a tertiary amino compound and a member of pyridines.'}"
+O=C(NCCCCCCCN1CCCCCC1)C1c2ccccc2-c2ccccc21,CI,0,"{'generated_text': 'The molecule is a phthalazine compound having a methylsulfanyl subsitituent at the 1-position and a 9-(2,3-dihydro-1H-indol-3-yl)nonyl substituent at the 4-position. It has a role as a sedative. It is a member of phthalazines, a tertiary amine and a methyl sulfide.'}"
+N.O=CC(O)C(O)C(O)C(O)COP(=O)(O)Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a phosphate salt obtained by combining equimolar amounts of cyclohexyl monophosphate and ethanol. It has a role as a phosphoantigen and an Escherichia coli metabolite. It contains a cyclohexyl monophosphate(1-) and a cyclohexyl monophosphate(2-).'}
+O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a vinyl substituent at position 1. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a member of cyclopropanes and an olefinic compound.'}
+COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotricyclic compound. It derives from a canthin-6-one.'}"
+O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole in which the hydrogens at positions 1 and 5 are replaced by a cyclopropyl and a 1H-tetrazol-5-yl group, respectively. It has a role as a histamine antagonist, a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a member of cyclopropanes, a member of benzimidazoles and a tertiary amino compound. It is a conjugate base of a clemizole(1+).'}"
+CCC(=NNC(N)=S)C(C)=NO,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an isopropyl group at position 2 and an ethyl group at position 5 respectively. It is an aromatic ether and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+O=[N+]([O-])C1=C[C-]2C(=[N+]([O-])C3(CCCCC3)[N+]2=O)C=C1,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is the dianion resulting from the tautomerisation of the nitro group of hydroxychlorocyclopentadiene. It is a C-nitro compound and a tetrahydropyridine. It derives from a chlorocyclopentadiene.'}
+ON=C1CCCc2nonc21,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a cyclohexyl group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a secondary amine.'}"
+NN=C1C(=NO)CCc2nonc21,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles carrying hydroxy, methyl and 2-aminoethyl substituents at positions 3, 4 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a secondary amino compound.'}"
+NCCCc1nonc1C(=O)O,CI,0,{'generated_text': 'The molecule is a pyrazolidinemonocarboxylic acid that is pyrazolidine-2-carboxylic acid substituted by a 3-(methylamino)propyl group at position 5. It has a role as a human urinary metabolite. It is a pyrazolidinemonocarboxylic acid and a secondary amino compound.'}
+Cc1noc(C)c1N=Nc1ccc2nonc2c1N,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted at position 1 by a 2-aminopyrimidin-4-yl group. It is an aminopyrimidine, a benzotriazole and a ring assembly.'}"
+c1ccc(-n2nc3ccc4nonc4c3n2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 6-methyl-4H-pyrazolo[3,4-b]quinoline in which the hydrogen at position 2 is substituted by a 1-oxo-1,3-dihydro-2H-pyrrolo[2,3-b]quinolin-4-yl group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrazoloquinoline and a cyclic ketone.'}"
+CC(C)C(C=O)C(O)(C(F)(F)F)C(F)(F)F,CI,0,{'generated_text': 'The molecule is a ketone that is hexan-2-one in which all four hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.'}
+CC1=CC(=NN(C)C)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dimethylphenyl, trifluoromethyl, and tert-butyl groups, respectively. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a tertiary alcohol, a cyclic ketone and an organofluorine compound.'}"
+O=c1[nH]c(=S)[nH]n1C(=S)n1[nH]c(=S)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a nitroso group at position 4 and a carbamimidamido group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a thiocarboxamide, a C-nitro compound and an organosulfur compound. It derives from a benzenecarbothioamide.'}"
+CSc1n(N)cn[n+]1CC(=O)OC(C)(C)C.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.'}"
+CC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O,CI,0,"{'generated_text': ""The molecule is an azaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a carboxy group at position 6, a hydroxy group at position 8, a methyl group at position 4 and a prenyloxy group at position 7. Isolated from the roots of Schizolaena hystre, it exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an azaspiro compound, a member of phenols, a monocarboxylic acid and an oxaspiro compound.""}"
+O=C(OCCNC(=O)N1CC1)OCCNC(=O)N1CC1,CI,0,"{'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 2,6-dioxopiperidin-3-yl group, while a hydrogen attached to the other nitrogen is replaced by a 3-(carbamoyloxy)propyl group. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of ureas, a member of piperidines, an ether and a monocarboxylic acid amide.'}"
+CSc1c(S(C)=O)c2ccccc2n1C,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by methyl and methylsulfanyl groups, respectively. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,3-thiazoles and a sulfoxide.'}"
+CC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NO,CI,0,"{'generated_text': 'The molecule is a perfluorinated compound that is 2-methylpropan-1-ol bearing a trifluoromethyl group at position 3. It is a member of pyrroles, an organofluorine compound and a perfluorinated compound.'}"
+CCOC(=O)C(CC#Cc1ccc(C#CCC(NC(C)=O)C(=O)OCC)cc1)NC(C)=O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of 2-acetamido-4-aminobut-2-yn-1-ol. It is a dicarboxylic acid monoester and an ethyl ester.'}
+CSc1nc(C)cc(N(C)c2ccccc2)n1,CI,0,{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a methylsulfanyl group at position 2. It has a role as a plant metabolite. It is a sulfoxide and a member of pyridines.'}
+Cc1cc(N(C)c2ccccc2)nc(N(C)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.'}"
+COc1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 4,4,5,5,6,7,8-hexafluorooctan-1-ol substituted by a methyl group at position 2 and a 3-(trifluoromethyl)propyl group at position 5. It is a metabolite of the herbicide haloxyfop-P-methyl. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, an organofluorine compound and a secondary alcohol.'}"
+CC(C)=NOC(=O)Nc1cccc2c1OCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 4 by a methoxy group. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antibacterial drug. It is a benzoxazole and a monocarboxylic acid amide.'}"
+CC(C)(NC1=NCCO1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ether that is 1,3-dimethyl-1,3-dihydro-2H-1,4-benzoxazine substituted by a 1-hydroxypropan-2-yl group at position 5. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of 1,3-dihydro-2H-1,4-benzoxazine and a cyclic ether.'}"
+OC(c1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.'}"
+COC(=O)C1CN=CN1CCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-pyrazole in which the hydrogen of the hydroxy group has been replaced by a 3-(methylcarbamoyl)propyl group. 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 pyrazole insecticide.'}"
+CCCCCC(CC=NN(C)C)C(O)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N,N-dimethylethanamine substituted by a trifluoromethyl group at position 2 and a 4,6-dimethyl-trifluoromethyl group at position 1. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a monocarboxylic acid amide, an organofluorine compound and a secondary alcohol.'}"
+COc1ccc(N2N=NN(C(C)C)C2=C(Cl)c2nnnn2-c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-chloro-4-(3-methoxyphenyl)-1H-1,2,4-triazole substituted at position 1 by a 2-(2-chloro-3-methoxyphenyl)-3-(trimethylamino)propyl group. It is a member of triazoles, a member of monochlorobenzenes, a tertiary amino compound, an aromatic ether and a member of pyrazoles.'}"
+CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2NC(=O)CC1C,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(diethylamino)benzoic acid with the primary amino group of 5-[2-(diethylamino)ethyl]-1H-pyrrole-3-carboxylic acid. It is a highly potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic drug with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrroles, a member of pyrroles, a tertiary amino compound and a monocarboxylic acid amide.'}"
+C=C(Br)CN(CC(=C)Br)C(C)=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N-(2,6-dimethylphenyl)acetamide substituted by a bromo group at position 2 and a methyl group at the nitrogen atom. It is an organobromine compound and a monocarboxylic acid amide.'}"
+Nc1c(Cl)c([N+](=O)[O-])cc2c1OCCCCO2,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a chloride salt having 2-(nitrooxy)ethyl and 4,5-dimethyl-1,3-oxazol-2-yl substituents. It has a role as a neonicotinoid insectide. It is a member of 1,3-oxazoles, a C-nitro compound and a tertiary amino compound. It contains a 2-(nitrooxy)ethyl group.'}"
+O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by bromines. It is an organic heterotricyclic compound, an organobromine compound and an indole alkaloid.'}"
+COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(C)cc2c1C(=O)C=CC2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is methyl 1H-pyrrole-2-carboxylate substituted by a 2-(methoxycarbonyl)ethyl group at position 3. It is a metabolite of the herbicide methyl 1H-pyrrole-2-carboxylate. It has a role as a marine xenobiotic metabolite. It is a member of pyrroles, a methyl ester, an aromatic ketone, a member of methyl esters and a biaryl.'}"
+COc1ccc2c(ccc3[nH]c4c(C)cnc(NCCCN)c4c32)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a 2-aminoethyl group at position 1 and a methoxy group at position 7. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a beta-carboline. It derives from a harmine.'}"
+Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3ccccc3c12.O=C(O)C=CC(=O)O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is naloxone in which the allyl group attached to the nitrogen is replaced by a 5-[(dimethylamino)methyl]-1H-benzimidazol-2-yl group. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is an organic heterotricyclic compound, a member of benzimidazoles and a monocarboxylic acid. It is a conjugate acid of a naloxone(1-).'}"
+COc1ccc2ccc3[nH]c4c(C)cnc(NCCCN(C)C)c4c3c2c1.O=C(O)C=CC(=O)O,CI,0,"{'generated_text': ""The molecule is an organic heterotetracyclic compound that is pyrano[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-aminopropyl and hydroxy groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of phenols, an organic heterotetracyclic compound, a gamma-lactam and a tertiary amino compound.""}"
+Cc1cc2nc3c(C#N)c(C)c(CCCl)c(Cl)n3c2cc1C,CI,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.'}"
+Cc1nc2ccc(Cl)cc2c2c1CCS2,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.'}"
+Cc1nn(-c2ncc(C#N)c(O)n2)c(O)c1CCO,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dihydroxypropyl group and a 2-hydroxyethyl group respectively. It is a nitrile, a primary alcohol and a member of ethanolamines. It derives from a cyanamide.'}"
+CC1=NN(C(=O)CC(=O)NC(=O)C=Cc2ccccc2)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine that is N-(2,6-dimethylphenyl)piperidine in which the phenyl group has been substituted at position 4 by a [(2-carboxy-4-methyl-1,2,4-triazol-5-yl)carbamoyl]amino group. A prodrug for teributaline, teributaline is used as the corresponding sulfate salt for the treatment of hypertension. It has a role as an antihypertensive agent, a prodrug and an antihypertensive agent. It is a N-acylpiperidine, a C-nitro compound, a member of triazoles, a secondary carboxamide and a member of pyridines.'}"
+NC(=O)c1ncn(C2C=CC(CP(=O)(O)O)C2)c1N,CI,0,"{'generated_text': 'The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an aminomethyl group at position 4 and a phosphono group at position 6. It is a metabolite of the herbicide glyphosate. It is a diamino-1,3,5-triazine, a phosphonic ester and a substituted aniline.'}"
+Nc1ncnc2c1nnn2C1C=CC(CP(=O)(O)O)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethyl group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).'}"
+CC(C)(C)NC(=O)CCC1C(C(=O)NC(C)(C)C)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and the amino group of 3-amino-2,2-dimethylpropanecarboxylic acid. It is a cyclopropylcarboxamide, a member of cyclopropanes and a dichlorobenzene.'}"
+ON=C1COC(C(F)(F)F)(C(F)(F)F)C1,CI,0,"{'generated_text': 'The molecule is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.'}"
+C[N+](C)(C)C=NCCCCCCN=C[N+](C)(C)C.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monoiodide salt of 1,1-dimethylpyrrolidinium. It is a quaternary ammonium salt, an organic iodide salt and a pyrrolidinium salt. It contains a 1,1-dimethylpyrrolidinium.'}"
+CCN(CC)Cc1nc(C2CCC([N+](=O)[O-])O2)no1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by a 2-aminoethyl group, while the hydrogen attached to the nitrogen is substituted by a 4-(diethylamino)butyl group. A scavenger, it is used as a non-ozone-depleting alternative to sarin poisoning. It has a role as a non-steroidal anti-inflammatory drug, a scavenger and an antiglaucoma drug. It is a member of pyrrolidin-2-ones and a C-nitro compound.'}"
+CN1c2ccccc2C(=O)NC12CCN(Cc1ccccc1)CC2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethylamino)methyl groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a member of pyrroles and a tertiary amino compound.'}"
+C(#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(2,4-dimethylphenyl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It is a member of piperidines, a tertiary amino compound and an ether. It is a conjugate base of an ent-diltiazem(1+).'}"
+O=C(CCCN1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2,3,4,4a,7,8,8a-octahydropyrrolo[1,2-c]pyridine which is substituted at positions 2 and 5 by tetrahydropyridin-4-yl and (3,5-dimethylpentyl)nitrilo groups, respectively. It is a member of tetrahydropyridines, a tertiary amino compound, a member of pyrrolidines, a pyrrolopyridine and a tertiary amino compound.'}"
+CCN(CC)c1ccc(C=C2CCc3ccc([N+](=O)[O-])cc3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1-azaspiro[4.5]decane-7,9-dione substituted at position 3 by a tert-butylamino group and at position 8 by a nitro group. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It is an azaspiro compound, a C-nitro compound, a tertiary amino compound and an organic heterotricyclic compound.'}"
+COc1ccc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc1OC,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and methoxy groups at positions 6 and 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.""}"
+Nc1ncccc1N1C(=O)c2ccccc2C1=O,CI,0,"{'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.'}"
+Nc1ccc(N)c(N2C(=O)c3ccccc3C2=O)c1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by a methyl and a 5-amino-5-oxo-2,5-dihydropyrrolo[1,2-a]quinolin-4-yl group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as an antifungal agrochemical. It is a pyrroloquinoline, a tertiary amino compound, a pyrroloquinoline and a primary amino compound.'}"
+CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(O)=C(C#N)c1c(F)c(F)c(F)c(F)c1F,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-fluoro-4-oxo-2,5-dihydrofuran-3-yl)carbonyl groups. It is a nitrile, a beta-ketoester, a member of furans, a nitrile, a cyclic ketone and a tertiary alcohol.'}"
+Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OC(CO)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(hydroxymethyl)-2-oxoethyl and bromo groups, respectively. It is an organobromine compound, a member of benzimidazoles and a secondary alcohol.'}"
+Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1NC1OCC(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by a cyclopropylmethyl and a bromo group, respectively. It has a role as an alpha-adrenergic antagonist and an antihypertensive agent. It is a member of cyclopropanes, a member of phenols and an organobromine compound.'}"
+Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N)cc1,CI,0,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an N-methyl substituent. It is a pyrrolopyrimidine and a nucleobase analogue. It derives from a 7-carboxy-7-deazaguanine.'}
+Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 6,7-dihydrocyclopenta[b]pyran substituted at position 3 by a bromo group. It is a cyclic ketone and an organobromine compound.'}"
+O=S1(=O)c2ccccc2N2CCCc3cc(Cl)cc1c32,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1cc(Cl)cc2c1NCCC2,CI,0,"{'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-chloro-4-(methylsulfonyl)phenyl 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 member of monochlorobenzenes.'}"
+Cc1cc(C(=O)O)c(C(=O)O)cc1Cc1cc(C(=O)O)c(C(=O)O)cc1C.N,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid that is tricarballylic acid in which the hydrogens at positions 1, 2 and 5 are substituted by amine groups. It is a tricarboxylic acid and a secondary amine. It is a conjugate acid of a tricarballylate(1-).'}"
+CC12C(=O)OCC(c3ccccc3)N1C(=O)N(Cc1ccccc1)C2CO,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.'}"
+CCC(CCCN)Nc1cc(OC)cc2cccnc12.O=P(O)(O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-aminohexyl)ethyl group. It is a member of phosphonic acids, a secondary amino compound and a primary amino compound. It derives from a methylphosphonic acid.'}"
+CC1CC(=O)c2ccccc2O1,CI,0,{'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.'}
+CCCCCCCCCCCC1NC(=N)NC(CCCO)=C1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of glycine. It is a methyl ester, a tetradecanoate ester and a glycine derivative. It derives from a tetradecanoic acid.'}"
+CCCCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester that is 1H-indole substituted by a 2-(5-methoxy-1H-indol-3-yl)ethyl group at position 2. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is a methyl ester, a monocarboxylic acid amide, an aromatic ether and a ketone.'}"
+Cl.O=C1C(CN2CCCC2)CCCC1CN1CCCC1,CI,0,"{'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-(4-methylpiperazin-1-yl)propyl 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 N-alkylpiperazine, a N-methylpiperazine and a tertiary amino compound.'}"
+C=C(Br)CN=CN(C)C,CI,0,"{'generated_text': 'The molecule is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-bromopyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a m-bromophenyl group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a carboxamidine, a member of pyridines and a tertiary amino compound. It derives from a 2-bromopyridine.'}"
+CC(=O)n1c(=O)n(C2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by a methyl and a 4-(1,2,4-triazol-1-yl)butyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrrolidin-2-ones, a member of triazoles and a member of monofluorobenzenes. It derives from a phenylbutazone.'}"
+Cc1cc(Cc2c(F)c(F)c(C(c3cc(C)no3)c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)on1,CI,0,{'generated_text': 'The molecule is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.'}
+CCC(=O)N(c1ccccc1)C(C)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of fentanyl and hydrogen chloride. An analogue of fentanyl, it is used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It has a role as an antiglaucoma drug, an ophthalmology drug and an antihypertensive agent. It contains a fentanyl.'}"
+NC(=O)ON=C1CCN(Cc2ccccc2)CC1,CI,0,"{'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.""}"
+CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,CI,0,"{'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.'}"
+O=C(OC1CN2CCC1CC2)C(c1ccccc1)C1(O)CCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,5-dihydromorpholine-3-carboxylic acid substituted by a cyclohexyl group at position 4 and a pyrrolidin-1-yl group at position 2. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of morpholines, a member of pyrrolidines, a monocarboxylic acid and an olefinic compound.'}"
+O=C1OCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(2-cyclopropyl-7-methoxyphenyl)propyl group. It has a role as an adrenergic uptake inhibitor, an antidepressant, a sedative and a serotonin uptake inhibitor. It is a member of morpholines, a tertiary amino compound and an aromatic ether.'}"
+CCCCC=CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 1-piperideine-2,5-dione substituted at position 3 by a cyclohexyloxy group. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone, a member of piperidines and an ether.'}"
+CCC#CC(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by a butyl group at position 4, a methyl group at position 2 and a 4-methylhex-2-en-1-yl group at position 5. It is a cyclic ketone, an enone and a tertiary amino compound.'}"
+CN1CN(c2ccccc2)C2(CCN(CCCN(C)c3ccc(F)cc3)CC2)C1=O.Cl,CI,0,"{'generated_text': ""The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of flucarbazone and hydrogen chloride. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a 5-hydroxytryptamine 2C receptor inverse agonist. It contains a flucarbazone(1+).""}"
+O=C1CC2(CCN(Cc3ccccc3)CC2)C(=O)N1N1CCCCC1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is 1,2,3,4-tetrahydro-5H-pyrrolo[1,2-b]pyridine which is substituted at positions 2 and 4 by o-(tetrazol-5-yl)phenyl and cyclohexyl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of cyclohexanones, a pyrrolopyridine, a member of cyclohexanols and a tertiary amino compound.'}"
+C=CCN1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(4-fluorophenyl)propyl group at the 1-position and a pent-4-en-1-yl group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of morpholines, a tertiary amino compound, a member of pyrrolidin-2-ones and an aromatic ether.'}"
+CN1C(CC(O)c2ccccc2)CCCC1CC(O)(c1ccccc1)c1ccccc1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of cyclohexadecane and hydrochloric acid. It has a role as a H1-receptor antagonist and a serotonergic antagonist. It contains a cyclohexadecane(1+).'}
+Cl.NC1CC=C(COC(=O)C(O)(c2ccccc2)C2CC2)CC1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with the hydroxy group of 2-(2,6-dioxocyclohexanecarboxylate). 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 a xenobiotic, an environmental contaminant, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a carboxylic ester, a cyclohexanecarboxylate ester, an olefinic compound, a member of cyclohexanols and a cycloalkene. It derives from a cyclohexanecarboxylic acid.'}"
+C=C(C)C(O)(C(=O)OC1CN2CCC1CC2)c1cccs1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyclohexyl group at position 3, a hydroxy group at position 1 and a 2-thienyl group at position 5. It is a cyclic ketone, a member of thiophenes, an enoate ester and a tetrahydropyridine.'}"
+C[N+]1(C)CN(c2ccccc2)C2(CCN(CCCC(=O)c3cccs3)CC2)C1=O.O=C([O-])C=CC(=O)O,CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the hydrate of iron(III) citrate. It is an anti-anaemic agent used in the treatment of glaucoma. It has a role as an anti-asthmatic drug and a muscarinic antagonist. It contains an iron(III) citrate.'}
+CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organotin compound that is the O-diphospho derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an organochlorine compound. It derives from a fentin hydroxide.'}"
+C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2,3-dihydrofuran substituted by a 2-methylbut-3-en-2-yl group at position 2. It has been isolated from the furans of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of furans and a cyclic ketone.'}"
+N#Cc1cc2c(cc1C#N)C(Nc1cccc(N)n1)=NC2=Nc1cccc(N)n1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyano group at position 3, a 4-amino-5-cyanopyrimidin-2-yl group at position 5, and a pyridin-4-yl group at position 6. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of pyridines, a nitrile and a member of pyridines.'}"
+CCOC(=O)Oc1cc2c(ccn2C)c2c1c1ccccc1n2C(=O)OCC,CM,1,"{'generated_text': ""The molecule is an organic heterobicyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3E)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterobicyclic compound, a methyl ester, a hemiaminal and an indole alkaloid.""}"
+COc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone substituted at position 2 by a 2-hydroxyethoxy group and at positions 3 and 5 by methoxy groups. It is a cyclic ketone, an aromatic ether and a secondary alcohol.'}"
+NC1=C(c2nc(-c3cc4ccccc4oc3=O)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3-dihydro-2H-1-benzoxazin-2-one substituted by a hydroxy group at position 7, a methoxy group at position 5 and a 4-(5,5-dimethyl-2-oxo-1,3-dihydro-2-benzofuran-1-yl)phenyl group at position 3. It is isolated from the soil fungus, Penicillium herquei. It has a role as a metabolite and a Penicillium metabolite. It is an organic heterotricyclic compound, a member of benzofurans, a cyclic ketone, an aromatic ether and a delta-lactone.'}"
+C1COCCN1.CN(C)c1ccc(-c2c(C#N)c(N)nc(S)c2C#N)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at positions 3 and 5 by morpholin-4-yl groups and at position 2 by an amino group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anti-ulcer drug. It is a member of morpholines, a member of thiadiazoles, a nitrile and an aromatic amine.'}"
+CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ketone. It derives from a pioglitazone.'}"
+CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccc(F)cc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccc(F)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a member of quinolines, a nitrile, a monocarboxylic acid amide, a member of monofluorobenzenes and a quinolone.'}"
+O=C(O)C(=O)O.O=C(OCCN1CCOCC1)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 4 have been replaced by hydroxy and 2-oxoethyl groups respectively. 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 pyrrolidin-2-ones and a monocarboxylic acid.'}
+CCN(CC)C(=O)C1CC(O)CN1C(=O)c1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a 2-(diethylamino)ethyl group. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a pyrrolidin-2-one and a tertiary amino compound.'}"
+O=C1NNC2NC(=O)C3(NN2C1=O)c1ccccc1-c1ccccc13,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 1-phenylcyclohex-1-yl group. It is an azabicycloalkane, a member of cyclohexanones and a member of phenylureas.'}"
+O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 15-(cyclopropyl-1,2,3,4-tetrahydropyrimidin-1-yl)pentyl substituent at position 7. It is a member of morpholines, an alkaloid antibiotic and an oxopurine.'}"
+O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzene. It derives from a 7,8-dihydropteroic acid.'}"
+C=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is disoproxil in which the nitrogen at position 1 is replaced by a 5-methoxy-2-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl group. It is a benzimidazole, a member of isoquinolines, a sulfonamide, a member of pyrimidines and a tertiary carboxamide.'}"
+O=C1C(C=Cc2ccc(Cl)cc2)=NNC2N1N=C1NC(=O)C3(NN12)c1ccccc1-c1ccccc13,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is 1,2,3,4-tetrahydro-5,7-ethanophenazine-1,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(cyclopropylcarbamoyl)pyridin-2-yl and p-chlorophenyl groups, respectively. It is a potent, cell-permeable, reversible inhibitor of cyclooxygenase 1 (COX-1 and COX-2). It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of cyclopropanes, a member of monochlorobenzenes, a member of pyridines, a secondary amino compound and a member of cyclopropanes.'}"
+COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 2-amino-1,3-benzoxazole in which one of the amino hydrogens is substituted by a 6-bromohexyl group. It is a benzoxazole, a member of bromobenzenes and a secondary carboxamide.'}"
+O=C1NN(c2ccccc2)C(=O)C2C3c4ccccc4C(c4ccccc43)C12,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 1-naphthylcarbonyl group. It has a role as an antibacterial agent and a Hsp90 inhibitor. It is a pyrazoloquinoline and a member of naphthalenes.'}"
+CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the methyl hydrogens is substituted by a 2-thienyl group while the other is substituted by a 3-(hydroxymethyl)-4-oxobut-1-en-3-yl group. It is a nitrile, a member of thiophenes and an ethyl ester. It derives from an acetonitrile.'}"
+CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a thioester that is a synthetic analogue of thioester with a thiino group at position 3, a hydroxy group at position 4 and a (1-hydroxy-4-methoxyphenyl)methyl group at position 2. It has a role as a hapten. It is a member of thiazolidines, a nitrile, an aromatic ether and a thioester.'}"
+O=c1c2ccccc2nc(NN=Cc2ccccc2O)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-hydroxycyclohexyl groups at positions 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of cyclohexanols and a member of phenols. It derives from a hydride of a 1H-pyrazole.'}"
+O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1,CI,0,{'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.'}
+O=c1c2ccccc2n2c(=S)[nH]nc2n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an additional phenyl substituent at position 3. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of benzotriazines and an organosulfur compound.'}"
+O=c1c2ccccc2nc(NN=Cc2ccc(Cl)cc2)n1-c1ccccc1,CI,0,"{'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 cyclohexyl, p-chlorophenyl and methyl groups, respectively. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a member of monochlorobenzenes and an olefinic compound.'}"
+O=c1c2ccccc2n2c(-c3ccccc3O)nnc2n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a fusion product between benzene and phenol. The parent of the class of benzotriazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+CN(C)c1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(dimethylamino)phenyl group at position 1. It is a member of pyrazoles, a tertiary amino compound and a member of benzenes.'}"
+COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OCc2ccccc2)c1,CI,0,"{'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 N-(cyclopropyl)amino, cyclopropyl, and methoxy groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of cyclopropanes, a member of pyrazoles and an ether.'}"
+O=c1c2ccccc2n2c(-c3ccc(O)cc3)nnc2n1-c1ccccc1,CI,0,"{'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. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antibacterial agent. It is a member of morpholines and a tertiary amino compound.'}"
+c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is a tautomer of a sulfocyanine cation, arising from the protonation of the tertiary amino group. It is a conjugate acid of a sulfocyanine.'}"
+Nc1ccc(C=Cc2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH],CM,1,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required for extraintestinal protozoal infections. It has a role as an antibacterial drug. It contains an ertapenem(1-).'}"
+OC1c2ccccc2C(O)C2OC12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methyl group at position 2 and a cyclopropyl group at position 3. It has a role as a plant metabolite. It is a member of 1-benzofurans and a member of cyclopropanes.'}"
+c1ccc([Se]C2CCCCCCCCCCC23SCCCS3)cc1,CI,0,"{'generated_text': 'The molecule is a dithiocarbamate ester that is the ethyl ester of 1,2-dithiocarbamic acid. It has a role as a nicotinic acetylcholine receptor agonist and a muscarinic agonist. It is a dithiocarbamate ester and an organoselenium compound.'}"
+Cc1ccc(S(=O)(=O)OC2C3C=CC2C2CSCC32)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is the methyl ether of cyclosulfamethol. It has a role as a xenobiotic, an environmental contaminant and a drug allergen. It is a sulfonamide, a member of cyclosulfamic acids and a tertiary amino compound. It derives from a cyclosulfamethol.'}"
+Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2CN(C)C)cc1,CI,0,"{'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 1-(dimethylamino)ethyl group. An ionophore that has been isolated from Aspergillus niger, it has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is an sulfonamide, a tertiary amino compound, a primary amino compound and a member of sulfamides.'}"
+CSCCCSC1CCCCCCCCCCC1=O,CI,0,"{'generated_text': 'The molecule is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a methyl sulfide.'}"
+Cc1ccc(S(=O)(=O)NN=C2C(C)(C)CC2(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide containing a cyclohexyl substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of cyclohexanols and a sulfonamide antibiotic.'}"
+O=C(O)C1CC2C3CCC2C1C3=O,CI,0,"{'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.'}"
+Cl.NC1CC2C3CCC2C1C3=O,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 2,3,4,5,6,7,8-octahydroacenaphthylen-1-one substituted by a chloro group at position 3. It is a cyclic terpene ketone, a member of acenaphthylenones and a member of tetralins.'}"
+O=[N+]([O-])c1ccc(OC2CC3C4C=CC3C2C4)c([N+](=O)[O-])c1,CI,0,{'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.'}
+CC(NS(C)(=O)=O)c1ccccc1,CI,0,{'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 methyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a methylsulfamate.'}
+CN(C)c1ccc(C2SCC(=O)N2NS(=O)(=O)c2cccc(C(=O)O)c2)cc1,CI,0,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethyl-1,2-oxazol-3-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, flucarbazone-sodium) 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 member of isoxazoles, an organosulfonic acid and a tertiary amino compound.'}"
+CC1(C)OC(C(C)(C)O)C(C(C)(C)O)O1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is cyclohexanecarboxylic acid substituted by tert-butyl groups at positions 2 and 4, a hydroxy group at position 3, a methyl group at position 5 and a hydroxy group at position 6. It is a member of phenols and a dioxolane. It derives from a hydride of a p-menthane.'}"
+CP(C)(=S)P(C)(C)=S,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is the S-phospho derivative of thiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an insecticide. It derives from a thiophosphoric acid.'}"
+O=P1(Cc2ccccc2)c2ccccc2-c2ccccc21,CI,0,"{'generated_text': 'The molecule is a phosphorus oxoanion resulting from the removal of a proton from the phosphonic acid group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin.'}"
+O=C(O)c1cc([N+](=O)[O-])c2c(c1)P(=O)(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1O2,CI,0,{'generated_text': 'The molecule is a phosphorus oxoanion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous).'}
+Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1S2(=O)=O,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+CC12CCC(C(Br)C1=O)C2(C)CBr,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at position 2 are replaced by an oxo group and the hydrogens at position 4 are replaced by methyl groups. It is a cyclic ketone and an organobromine compound.'}
+C=CCC12CCC(=O)C=C1CCCC2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a methyl group at position 6 and a prop-2-en-1-ylidene group at position 2. It is a cyclic ketone and an enone.'}"
+C=CC1(O)CCCC2(C)C(=O)CCC12C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by methyl groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone.'}"
+Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN)ncnc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyamino)phenyl, methyl, and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a member of monochlorobenzenes and a secondary amino compound.'}"
+COc1ccc2cc(C(=O)O)ccc2c1OC,CI,0,{'generated_text': 'The molecule is a methoxynaphthalene that is naphthalene substituted by methoxy groups at positions 1 and 6. It has a role as a plant metabolite.'}
+CCOC(=O)c1ccc(NCc2ccc3nc(OC)c(OC)nc3c2)cc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of cyclopropane-1-carboxylic acid with ethanol. It has a role as a proherbicide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a member of cyclopropanes, an ethyl ester, an aromatic ether, an ethyl ester and a member of cyclopropanes. It derives from a cyclopropane-1-carboxylic acid.'}"
+COc1nc2ccc(COc3ccc(C(=O)O)cc3)cc2nc1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound comprising a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an aromatic ether, a methyl ester and a glycine derivative.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-trihydroxydipyridin-2(1H)-one which is substituted by a 3-(ethoxycarbonyl)propyl group at position 3. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine, a methyl ester, an ethyl ester and a tertiary amino compound.'}"
+O=C(C#CP(=O)(O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the resulting from the formal condensation of the phosphonic acid group of p-(1,2,4-triazol-5-yl)phenol with the carboxy group of cyclopropylphosphonic acid. It is a phosphonate ester, a member of cyclopropanes and a phosphonic ester. It derives from a p-(1,2,4-triazol-5-yl)phenol and a cyclopropylphosphonic acid.'}"
+COC1(OC)CCCCCCCCC(OC)(OC)CCCCCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,6-dimethoxymorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl 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 and a tertiary alcohol.'}"
+COC(=O)CCCC1(CCCC(=O)OC)CCCCCCCCC(CCCC(=O)OC)(CCCC(=O)OC)C(=O)C1=O,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid that is the conjugate acid of tricarballylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a tricarballylic acid.'}"
+CC1C2CC3(c4ccccc4)CC(C2=NO)C(=NO)C1C3=CO,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 8 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.'}"
+CC(=O)N(N=C1CC(c2ccccc2)Oc2ccccc21)C(C)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which the hydrogens attached to the nitrogen are replaced by a 1-(p-tolyl)ethyl group and a 2,2-dimethylhydrazino group. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a member of acetamides, a member of hydrazines and a tertiary amino compound.'}"
+CC1CC(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C(=O)C(=Cc2ccc(OC(=O)C(C)(C)C)cc2)C1,CI,0,{'generated_text': 'The molecule is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.'}
+CO.COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1,CI,0,"{'generated_text': 'The molecule is a guanidine alkaloid that is guanidine substituted by a methoxy group at position 7, a methyl group at position 2 and a 3-(hydroxymethyl)propyl group at position 3. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of guanidines, a guanidine alkaloid, a pyrrolopyrimidine and a secondary alcohol. It derives from a guanidine.'}"
+CC(CCC1(C)C(=O)CCC2OC21C)C1CC(c2ccoc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by cyclopropyl, methyl, and 2-(p-hydroxyphenyl)ethyl groups, respectively. It is a dioxolane, a cyclic ketone, an ether and a member of phenols. It derives from a hydride of a 1,3-dioxolane.'}"
+Cc1cc2occ(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a 2,4-dichlorobenzoyl group. It is a sulfone, a member of oxazolidinones and a dichlorobenzene.'}"
+COC(=O)C(CO)NC(=O)CCC(C)=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(isopropyloxy)-4-methylbenzamide. It is a carbamate ester, a primary alcohol and a carbamate ester.'}"
+N=C(N)NCCS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is a guanidinium salt obtained by combining equimolar amounts of guanidinomethylisomalic acid and methylamine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a hepatotoxic agent. It contains a guanidinomethylisomalic acid.'}
+Cl.O=C(C=Cc1ccccc1)CCN1CCN(CCC(=O)C=Cc2ccccc2)CC1,CI,0,"{'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-dimethylphenyl)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-dimethylphenyl)ethanaminium(1+).'}"
+COc1ccc(-c2c(C#N)c(NC(=S)NC(=O)c3ccccc3)nc3c2CCCC3)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-methoxy-1H-indol-3-yl)ethyl group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidines, a member of benzenes, an aromatic ether and a member of cyclopropanes.'}"
+COc1ccc(-c2c3c(nc4nc(S)nc(S)c24)CCCC3)cc1OC,CI,0,"{'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-(2-methoxyphenyl)-3-(2-methoxyphenyl)propyl group. It is a member of triazoles, a member of benzenes and an aromatic ether.'}"
+COc1ccc(-c2c3c(nc4nc(SC)nc(SC)c24)CCCC3)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-(9-methoxy-1,3-dihydro-2H-thieno[3,2-c]pyridine in which the hydrogen at position 4 is replaced by a 1-methoxy-2-methyl-3,4-dihydro-1H-indol-1-yl group. It is a member of thienopyridines, an aromatic ether, an olefinic compound and a tertiary amino compound.'}"
+O=c1cc(CBr)c2ccc(O)cc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 2,2-dibromo-1,3-benzodioxole carrying an additional bromo substituent at position 5. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a benzodioxole, an organobromine compound and a member of phenols.'}"
+CN(C)c1cccc(C=C(C#N)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-cyanophenyl group. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a nitrile, a nitrile and a member of 2-benzofurans. It derives from a hydride of a 1,3-dihydro-2-benzofuran.'}"
+CCCCCSCCCCCCCC(=O)O,CI,0,"{'generated_text': 'The molecule is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a decanoate. It derives from a hydride of a decane.'}"
+COc1ccc2c(c1)OCC1c3cc(O)c4c(OC)cccc4c3OC21,CI,0,{'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.'}
+S=C1CCSc2c(ccc3ccccc23)N1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)ethyl group and the sulfonyl sulfur carries a methyl substituent.'}"
+CCOC(=O)c1ccc(N=C2Sc3nc4ccccc4n3C2=Nc2ccc(C(=O)OCC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a proinsecticide (via hydrolysis of the ethyl carbonate group to afford the corresponding 2-(dimethylamino)ethyl ether. It has a role as a proinsecticide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a member of pyrazines, a member of acetamides, a proinsecticide, an ethyl ester, a methyl ester and a member of pyrazoles. It derives from a hydride of a 10H-pyrazines.'}"
+O=C1NN(Cc2ccccc2)C(=O)N2CCCC12,CI,0,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.'}
+CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C,CI,0,"{'generated_text': 'The molecule is a thioester that is acetylcholine in which the hydroxy group has been converted to the corresponding acetyl ester and in which the hydrogens attached to the thioester have been replaced by a 2,2,3-trihydroxy-5-methyl-1,3-dihydro-2-benzofuran-5-yl group. It is a thioester, a nitrile, a member of phenols, a thioester and a member of 1-benzofurans.'}"
+CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogens at positions 2 and 6 are replaced by mercapto and 4-(acetoxycarbonyl)-2-oxo-2H-pyran-2-yl groups, respectively. It is a thienopyridine, an acetate ester, a member of pyridines, an aryl sulfide and a tertiary amino compound.'}"
+CC1Cc2c(-c3ccc(O)c4ccccc34)c(O)cc(O)c2C(C)N1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethyl group and position 7R is substituted by a hydroxy group. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a dioxolane, an organic heterotetracyclic compound, a gamma-lactam and a primary alcohol.'}"
+CC12CCC3C(CCC4CC(=CC#N)CCC43C)C1CCC2=CC#N,CI,0,"{'generated_text': 'The molecule is a steroid hormone that is 17beta-hydroxy-3-methylnaphthalene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-methyl steroid and a nitrile.'}"
+COC(=O)c1cc(Cc2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of halauxifens, a methyl ester, an aromatic ether, a ketone, an organobromine compound and a methyl ester. It derives from a halauxifen.'}"
+CNC(=S)NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is the amide obtained from formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with the amino group of 2-aminopyridine. It is a member of thioxanthenes, a dichlorobenzene, a tertiary amino compound and a thiocarbonyl compound.'}"
+Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN=C4SCC(=O)N4C)ncnc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 1, 4, and 5 and by a [3,5-dichloro-2,1,3-triazol-4-yl]nitrilo group at position 3. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of tetrazoles, a member of pyrazoles, a member of triazoles, a thiocarbonyl compound and a dichlorobenzene.'}"
+Oc1nc2cc3nc(O)c(O)nc3cc2nc1O,CI,0,"{'generated_text': ""The molecule is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional hydroxy substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite.""}"
+[N-]=[N+]=C1CNC(=O)NC1=O,CI,0,{'generated_text': 'The molecule is a pyrimidine having a methyl group at the 5-position and a carboxy group at the 2-position. It has a role as an Escherichia coli metabolite. It is a pyrimidine nucleobase and a pyrimidone. It derives from a uracil. It is a conjugate acid of a 5-carboxylatomethyluracil(2-).'}
+C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of 5-hydroxy-7-methoxy-2-oxo-2,3-dihydro-1H-inden-4-one having a methoxy substituent at the 6-position. It has a role as a hapten. It is a sulfonamide and a monomethoxybenzene. It derives from a hydride of a 1-hydroxy-7-methoxy-2-oxo-2,3-dihydro-1H-inden-4-one.'}"
+CC1C(c2ccccc2)[OH+][B-](c2ccccc2)(c2ccccc2)N1C,CI,0,"{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and cyclohexyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of cyclohexanols.'}"
+S=C(NN=Cc1ccccn1)N1CCCCCC1,CI,0,"{'generated_text': 'The molecule is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a member of pyrazoles and a member of benzenes.'}"
+CNC(=S)NN=Cc1cccc(C)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at position 3 by a 2-(methylamino)ethyl group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a member of thiadiazoles, a tertiary amino compound and a secondary amino compound.'}"
+CC(=NNC(=S)NCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1,CI,0,{'generated_text': 'The molecule is a member of the class of thioureas that is the monohydrochloride salt of cyproheptadine. It has a role as a cholinergic antagonist and a provitamin. It contains a cyproheptadine.'}
+CC(=NNC(=S)N(C)CCN(C)C(=S)NN=C(C)c1ccccn1)c1ccccn1,CI,0,{'generated_text': 'The molecule is a monothiocarbamic ester that is the acetylamide of methotrexate. It has a role as an EC 3.5.1.5 (urease) inhibitor and an antileishmanial agent. It is a monothiocarbamic ester and a member of acetamides. It derives from a methotrexate.'}
+CSC(=S)Nc1cc(C)ccn1,CI,0,{'generated_text': 'The molecule is a member of the class of thiocarboxamides that is thiocarboxamide substituted by a chloro group at position 4 and a methyl group at the nitrogen atom. It has a role as a metabolite. It is a thiocarboxamide and a member of thiocarboxamides.'}
+CSC(=S)Nc1cccc(C)n1,CI,0,{'generated_text': 'The molecule is a member of the class of thiocarbamic acids that is the S-[4-(methylsulfanyl)benzimidazol-2-yl] derivative of pyruvic acid. It is a member of thiocarbamic acids and a thiocarbamic ester.'}
+COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is -6a,7-dimethoxydibenzo[b,d]indol-4(5H)-one carrying four methoxy substituents at positions 3, 4, 6a and 10. It has a role as a plant metabolite, a marine xenobiotic metabolite, a human xenobiotic metabolite and a genotoxin. It is an organic heterotetracyclic compound, an aromatic ether, a cyclic ketone, an organonitrogen heterocyclic compound and a bridged compound.'}"
+COc1cccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)c1OC,CI,0,"{'generated_text': 'The molecule is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary amino compound.'}"
+CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCCC1)OCO3,CI,0,"{'generated_text': ""The molecule is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethylbiphenyl]-4-yl)methoxy]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary alcohol and a member of benzamides.""}"
+COc1cc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is pyranoxanthone substituted by a [2-(4-methoxyphenyl)-3,5-dimethyltetrahydrofuran-2-yl]oxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols, an aromatic ether and a sulfone.'}"
+CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)C1C)OCO3,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and a methyl group at position 2 respectively. It is a member of dibenzofurans, an aromatic ether and a tertiary amino compound. It derives from a hydride of a dibenzofuran.'}"
+COC(=O)C(Cc1ccccc1)NC(=O)C(CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carboxamide resulting from the formal condensation of the carboxy group of N-(2,4-dioxocyclohexane-1-carboxylic acid) with the primary amino group of ethyl N-(2,4-dioxocyclohexane-1-carboxylic acid). 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 secondary carboxamide, a methyl ester, a member of acetamides and a monocarboxylic acid amide.'}"
+O=C(CC(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ccccc2C1=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester that is the methyl ester of cyclohexane-1-carboxylic acid. It has a role as a pyrethroid ester insecticide. It is a member of cyclohexanones, a cyclohexanecarboxylate ester, an alpha-amino acid ester and a methyl ester. It derives from a cyclohexane-1-carboxylic acid.'}"
+CCCCOC(=O)C(O)Cc1ccoc1,CI,0,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol.'}
+c1cnc2c(c1)CCc1cc3cccnc3nc1-2,CI,0,{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a methyl group at position 5. It has a role as a histamine antagonist.'}
+CCOC(=O)c1cc2c(nc1N)C(=O)CCCC2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-aminopropanoic acid with ethanol. It has a role as a prodrug. It is a member of pyrroles, a primary amino compound and an ethyl ester.'}"
+C=CCC12CC(C=CC13OCCO3)OC(O)C2C,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a prop-1-en-1-yl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of benzodioxoles. It derives from a hydride of a 1-benzofuran.'}"
+C=C1CC(Cn2ccc(=O)[nH]c2=O)(c2ccc(OC)cc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-).'}"
+C=C1CC(Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of clenbuterol, obtained by deprotonation of the carboxy group. It is a conjugate base of a clenbuterol.'}"
+C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of 4,5-dibromo-4-methoxy-2-oxocyclohexanecarboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4,5-dibromo-4-methoxy-2-oxocyclohexanecarboxylic acid.'}"
+CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted by a 4-methylphenyl group at position 3 and an isopropyl group at position 6. It has a role as a metabolite. It is a thiadiazole and a member of benzenes.'}"
+CC(=NNC(=S)N1CCCCCC1)c1cccc(C(C)=NNC(=S)N2CCCCCC2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by 6-(methylsulfanyl)hexyl and cyclohexylamino groups, respectively. A fungicide, it is used for the control of a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as tomatoes, tomatoes, rice and potatoes. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of thiadiazoles, a thiadiazole, a thiadiazole antifungal agent and a thiadiazole antifungal agent.'}"
+CC1=NC2(CCCCC2)N(Cl)C(=O)C1SC#N,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylthiomethyl moiety at the 4-position. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a member of thioxanthenes, a nitrile and a member of monochlorobenzenes.'}"
+CCN(CC)C(=O)Cn1c2c(c3ccccc31)CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional ethyl, propyl and cyclohexyl substituents at positions 1, 6 and 8 respectively. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a member of azepinoindoles and a tertiary amino compound. It is a conjugate base of a procaine(1+).'}"
+O=C(Cn1c2c(c3ccccc31)CCCC2)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino and 1-cyclopropyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a tertiary amino compound and an organic cyclic compound.'}"
+O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by cyclopropyl, methyl and methoxy groups respectively. It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol.'}"
+O=C(C=Cc1ccccc1)c1cc(C(=O)C=Cc2ccccc2)c(O)cc1O,CI,0,"{'generated_text': 'The molecule is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxy-3-methoxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a member of phenols, an enone and an aromatic ketone.'}"
+CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of teributaline and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a teributaline(1+).'}
+COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a tetrapeptide that is an analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a tetrapeptide, a peptide hormone and a methyl ester.'}"
+Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH],CA,1,{'generated_text': 'The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-).'}
+Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)n3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)n1.[KH],CA,1,{'generated_text': 'The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-).'}
+CC(CCc1nc2ccccc2[nH]1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,CI,0,{'generated_text': 'The molecule is a steroid that consists of 17beta-estradiol having a methyl substituent at position 4. It has a role as a metabolite. It derives from a 17beta-estradiol.'}
+CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4n3C(C)=O)CCC12,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, a cyclic ketone, an enone, an organic heterotetracyclic compound and a bridged compound.'}"
+CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4[nH]3)CCC12,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, a cyclic ether, a tertiary alcohol and an olefinic compound.'}"
+CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, a cyclic ether, a tertiary alcohol and a delta-lactone.'}"
+CC(CCc1nc2ccccc2[nH]1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a propyl group at position 6 and by a 2-(5,5-dimethyltetrahydrofuran-2-yl)ethyl group at position 11. It is a cyclic ketone, a member of phenols, an organic heterotetracyclic compound and a cyclic ether.'}"
+O=C(O)C1C=CCN1C(=O)C1C=CCN1C(=O)C1C=CCN1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(p-carboxyphenyl)pyridazin-4-one which is substituted at positione 5 and 6 by hydroxy and oxo groups, respectively. It is a pyridazinone, a member of piperidones, a lactam and a member of pyridines.'}"
+COC(=O)CCC(NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(=O)C(CCC(=O)OC)NC(C)=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a tetrapeptide that consists of four glycyl units joined to the alpha-nitrogens of citric acid. It is a skin and eye irritant. It has a role as an epitope and a vasodilator agent. It contains a citrate(3-) and a citrate(4-).'}
+CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC,CI,0,{'generated_text': 'The molecule is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins.'}
+CC(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(2-hydroxyethyl)carbamoyl]amino group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of benzamides, a member of phenols, a monocarboxylic acid amide and a member of benzamides.'}"
+CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3C2C1,CI,0,"{'generated_text': ""The molecule is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol.""}"
+CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1)OC(=O)CCCCCCCC=CCCCCCCCC,CI,0,"{'generated_text': 'The molecule is an organic phosphonate that is the tetraethyl ester of [2-(3,4-dichlorobenzoyl)oxy]methylphosphonic acid. It is isolated from the fermentation broth of Penicillium sp. and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic phosphonate, a carboxylic ester and a dichlorobenzene.'}"
+CC(C)(C)ON=Cc1cc(NC(=S)c2ccsc2)ccc1Cl,CA,1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the tert-butyl ester of [4-([2-(2,4-dichlorophenyl)-2-(propan-2-yl)-1,3-thiazol-2-yl]oxymethyl)phenyl]carbamic acid. A fungicide used to control a range of diseases including downy mildew and blight. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of 1,3-thiazoles, a monothiocarbamic ester, a thiazole fungicide and a dichlorobenzene.'}"
+Cc1sccc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1,CA,1,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiazoles that is 1-benzothiazole in which the hydrogens at positions 2 and 5 have been replaced by p-chlorophenyl and methyl groups, respectively. It is a member of 1,2-benzothiazoles, a tertiary amino compound and a member of monochlorobenzenes.'}"
+CCCC[P+](CCCC)(CCCC)C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1.[Cl-],CI,0,{'generated_text': 'The molecule is the hydrochloride salt of adipiodone containing two hydrogens and one ethyl group substituted with a p-chlorophenyl group. It is a hydrate and a hydrochloride. It contains an adipiodone.'}
+CCCCCCCCC=CCCCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N,CM,1,"{'generated_text': 'The molecule is a phospholipid that is the hexadecyl monoester of phosphoric acid. 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 monocarboxylic acid. It derives from a phosphoric acid. It is a conjugate acid of a 1-(5-chloro-2-hydroxy-5-chloro-2-furoyl)-4,5-dihydroxy-6-(2-chloro-2-oxoethyl)hexadecyl phosphate(2-).'}"
+Cn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1,3-dihydro-2H-imidazole in which the hydrogens at positions 2 and 5 are replaced by amino and (4-chlorophenyl)(phenyl)methyl groups, respectively. It is a member of imidazoles, an organic cation and an organosulfur compound.'}"
+CCCCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1,2-dimethyl-3-oxotetradecanedioic acid, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 1,2-dimethyl-3-oxotetradecanedioic acid.'}"
+[N-]=[N+]=Nc1c(Cl)c(=O)n(-c2ccccc2)c2ccccc12,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of tetrahydrophthalic acid. It is a conjugate acid of a tetrahydrophthalic acid.'}
+COc1c(Cl)nc2ccccc2c1N=[N+]=[N-],CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at position 2 by a 2-chloro-4-methoxyphenyl group. It is a member of 1,3-benzoxazoles, a monomethoxybenzene and a member of monochlorobenzenes.'}"
+[N-]=[N+]=Nc1c(C=O)c(=O)n2c3c(cccc13)CCC2,CI,0,"{'generated_text': 'The molecule is an organic cation that is hapalindole in which the nitrogen has been acylated by a propanoyl group and in which the oxo group has been condensed with the carboxy group of 3-oxo-1,2-dihydropyridine-3-carboxylic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-oxo-1,2-dihydropyridine-3-carboxylate.'}"
+[N-]=[N+]=Nc1c(-c2ccccc2)c(Cl)nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at position 3 are replaced by nitro groups. It is a tetrachlorobenzene and a member of N-nitrosoureas.'}"
+[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12,CI,0,"{'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 (1,3-dioxolan-2-yl)methyl group at position 1 and a methyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of indoles and a C-nitro compound.'}"
+[N-]=[N+]=Nc1c(Cc2ccccc2)c(Cl)nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 1H-indazole which is substituted by a cyclohexyl, methyl, and nitro groups at positions 1, 2, and 4, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a C-nitro compound, an organochlorine compound and a tertiary amino compound.'}"
+O=[Sb](O)(O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-).'}
+O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCn2c1nc1ccccc1c2=O,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).'}"
+Cc1cc2nnc(C(N)=O)c(N)c2cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a methyl group. It is a beta-lactam, an azabicycloalkane and an aliphatic nitrile.'}"
+NC(=O)c1nnc2ccc(F)cc2c1N,CI,0,{'generated_text': 'The molecule is a benzimidazolecarboxamide that is purine bearing a trifluoromethyl substituent at position 2. It has a role as a metabolite. It is a member of benzimidazoles and a benzimidazolecarboxamide.'}
+NC(=O)c1nnc2cc(F)ccc2c1N,CI,0,"{'generated_text': 'The molecule is a benzimidazolecarboxamide that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,6-diamino-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a benzimidazolecarboxamide, a member of piperidines, an organofluorine compound and a primary amino compound.'}"
+NC(=O)c1nnc2cc(F)c(F)cc2c1N,CI,0,"{'generated_text': 'The molecule is a benzimidazolecarboxamide that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,6-difluorobenzoyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a benzoimidazolecarboxamide, a member of piperidines, an organofluorine compound and a primary amino compound.'}"
+NC(=O)c1nnc2c(F)cccc2c1N,CI,0,"{'generated_text': 'The molecule is a benzimidazolecarboxamide that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a methyl group, while the other is substituted by a fluoro group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a benzimidazolecarboxamide, an organofluorine compound, a substituted aniline and a benzimidazolecarboxamide.'}"
+Nc1c(C(=O)O)nnc2ccc(Cl)cc12,CI,0,"{'generated_text': 'The molecule is a platinum coordination entity comprising a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.'}"
+Nc1c(C(=O)O)nnc2cc(Cl)ccc12,CI,0,"{'generated_text': 'The molecule is a platinum coordination entity comprising a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.'}"
+I.S=C(NNC1=NCCCCN1)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by iodo, methyl and chloro groups respectively. 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 member of triazoloquinazolines, an organochlorine compound, an organoiodine compound and a hydrazone.'}"
+CN(NC(=O)c1ccc(Cl)cc1)C1=NCCCCN1.I,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a chloro group. It is a member of pyrrolidines, a tertiary carboxamide and an organoiodine compound.'}"
+CN(NC(=O)c1cccs1)C1=NCCCCN1.I,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a thioxo group. It has a role as a sedative. It is a member of pyrrolidines and an organoiodine compound. It derives from a hydride of a N-methylpyrrolidine.'}
+ON=C1C=Cc2nn(-c3ccccc3)nc2C1=NO,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted at position 1 by a 2-(1-hydroxyethyl)-1H-benzimidazol-2-yl group. It is a member of benzotriazoles, a member of benzimidazoles and a secondary alcohol.'}"
+Oc1ccccc1-n1nc2ccc3nonc3c2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,3-benzotriazole substituted at position 1 by a 2-(1-oxo-1,3-dihydro-2H-indol-2-yl)ethyl group. It is an ether, a member of benzotriazoles and a cyclic ketal.'}"
+O=[N+]([O-])c1cc2nn[nH]c2c2nonc12,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1,2,3,4-tetrahydropyrimidine with a protonated nitrogen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 1,2,3,4-tetrahydropyrimidine.'}"
+Brc1cc2nn(-c3ccccc3)nc2c2nonc12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted at position 1 by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group. It is a member of 1,2,4-benzotriazoles, a tertiary amino compound and a member of pyrrolidines.'}"
+CN1C(=CN=O)C(C)(C)N(O)C1(C)C,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a tert-butyl group. It has a role as a metabolite. It is a pyrimidone, a tertiary amino compound, a cyclic ketone and a member of pyrazoles. It derives from a cytosine.'}"
+COC(=O)CCc1c(Cc2ccc[nH]2)[nH]c(C(=O)OCc2ccccc2)c1C,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of terephthalic acid with methanol. It is a methyl ester and a member of terephthalates. It derives from a terephthalic acid.'}
+CCCCSCCC(N)P(=O)(O)O,CI,0,{'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 1-aminohexyl group. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a conjugate acid of a (S)-(1-aminohexyl)phosphonate.'}
+CSCCC(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carboxamide resulting from the formal condensation of the carboxy group of N-(cyclopropylmethoxy)succinimide with the amino group of methyl 3-aminopropanoate. It is a carbamate ester, a dicarboxylic acid diamide and a methyl ester. It derives from a succinimide.'}"
+CCOC(=O)C1CCCC1S(=O)(=O)c1ccc(C)cc1,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of thiocyclam. It is a sulfone and a carboxylic ester. It derives from a thiocyclam.'}
+CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NC1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the acetyl derivative of cyclopropyl-L-proline. It is a cyclopropanecarboxylate ester, a peptide antibiotic and a polyphenol. It derives from a cyclopropyl-L-proline.'}"
+CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propan-2-yl and a (2-ethoxy-2-oxoethyl)nitrilo groups at positions 3 and 4 respectively. It is a carbamate ester, a benzimidazole insecticide and an ethyl ester.'}"
+CC(NC(C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a cyclohexyl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclohexane.'}"
+N#CSC#CCCC#CSC#N,CI,0,{'generated_text': 'The molecule is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.'}
+CC(=O)CCCCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a dipeptide that is N-acetyl-L-homoserine in which the carboxy group has been converted to the corresponding methyl ester and in which the nitrogen of the N-acetyl group has been acetylated while the carboxy group has been converted to the corresponding methyl ester. It is a potent, cell-permeable, metabolically stable and selective inhibitor of caspase-3/7. It has a role as an EC 3.4.22.56 (caspase-3) inhibitor. It is a dipeptide, a carboxylic ester, a tertiary carboxamide and a dicarboxylic acid diamide.'}"
+CC(C)CC1N=C(OCc2ccccc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins carrying methoxy and isopropyl substituents at positions 4 and 3 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a methyl ester.'}"
+CC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC(=O)O2,CI,0,"{'generated_text': 'The molecule is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbobicyclic compound, a member of catechols and a monocarboxylic acid. It is a conjugate acid of a carnosate.'}"
+CC(=O)Oc1c(C)cc2c(c1C)C(C)CN2C(C)=O,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 1H-indole-2-carboxylic acid. It has a role as a plant metabolite. It is a member of acetamides, a gamma-amino acid ester and an indoleacetic acid ester. It derives from an indole-2-carboxylic acid.'}"
+CC(=O)N1CC(C)(C)c2c1cc(C)c(O)c2C,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl groups. It has a role as a bacterial metabolite. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.'}"
+CC(=O)Oc1c(C)cc2c(c1C)C(C)(C)CN2C(=O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,6-dimethylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a tert-butyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor. It is a tertiary carboxamide, a member of isoindoles and a tertiary alpha-hydroxy ketone.'}"
+Cc1cc2c(c(C)c1O)C(C)(C)CN2C(=O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional tert-butyl and hydroxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a benzoquinolizidine derivative, a member of isoquinolines, a tertiary alcohol and a tertiary alpha-hydroxy ketone.'}"
+CC(NC(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NN,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the phenyl ester of N-(2,2-dimethylpropanoyl)-N-(tert-butoxycarbonyl)-N-hydroxyacetamide. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a carboxylic ester, a benzamide fungicide and a carboxylic ester. It derives from a N-(2,2-dimethylpropanoyl)-N-hydroxyacetamide.'}"
+O=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12,CI,0,"{'generated_text': 'The molecule is a thioacridine that is 1,2,3,4-tetrahydroacridine substituted by a chloro group at position 6 and a methyl group at position 2. It is a metabolite of the antibacterial drug, chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of thioacridines, an organochlorine compound, a tertiary amino compound and an organic sulfide.'}"
+O=C1CC(c2ccccc2)NC(=O)N1CCN1CCOCC1,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-amino-5-(morpholin-4-yl)pyrrolidine-2-carboxylic acid with the amino group of morpholine. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrrolidine, a member of morpholines, a secondary amino compound, a tertiary amino compound and a member of benzamides.'}"
+COC(=O)Cc1cccc2c(=O)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(-c3ccccc3)oc12,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of methylamine. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a sulfonamide, an organochlorine compound, a member of phenols, a methyl ester and a member of monofluorobenzenes.'}"
+Cl.c1ccc2c(CN3CCC(C4CCN(Cc5cccc6ccccc56)CC4)CC3)cccc2c1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 1-(p-chlorophenyl)-1-phenylcyclohexyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of a pizotifen(1+).'}"
+O=C(CN(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(C3)C1)C2)Oc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.'}"
+Cc1cc(C)c(C2CC(O)C(CO)O2)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethylheptyl group at position 5 and a methyl group at position 6. It is a member of oxanes, a primary alcohol and an olefinic compound.'}"
+CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains an amiloride(1+).'}"
+CCN(CCCl)c1cc(C[N+](C)(C)[O-])cc(NC(=O)c2ccc(C(=O)Nc3cc(C[N+](C)(C)[O-])cc(N(CC)CCCl)c3)cc2)c1,CI,0,"{'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 trifluoroacetamide. It derives from a chloramphenicol.'}"
+COc1ccc(C=C2CSCC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by methoxy, 4,5-dimethoxyphenyl, and methyl groups, respectively. It has a role as a plant metabolite. It is a member of 1-benzothiophenes and a dimethoxybenzene.'}"
+S=C1NC2=C(CSCC2=Cc2ccccc2)C(c2ccccc2)N1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a methyl group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of thiophenes, a tertiary amino compound and an organic sulfide. It derives from a ticlopidine.'}"
+S=C1NC2=C(CSCC2=Cc2cccc(Br)c2)C(c2cccc(Br)c2)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying a 6-bromo-2-(morpholin-4-yl)ethyl group at position 1. It is a member of benzimidazoles, a member of morpholines, a sulfoxide and an organobromine compound.'}"
+CC(C)c1ccc(C=C2CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a thienopyrimidine obtained by cyclocodensation of the two carbonyl groups of 1,4-dihydrothieno[2,3-c]pyrimidine-2,4-dithiol. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotricyclic compound, an organosulfur heterocyclic compound, a thienopyrimidine and a member of cyclopropanes.'}"
+S=C1NC2=C(CSCC2=Cc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-aminothieno[2,3-c]pyridine in which the hydrogen attached to the nitrogen is replaced by a 3-chloro-4-(methylsulfanyl)phenyl group. It is an inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a thienopyridine, an aryl sulfide, a primary amino compound and a member of monochlorobenzenes.'}"
+CCOP(=O)(OCC)C(C)(C)N(C)C(F)=NC(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organic phosphate that is the phosphoramidate ester of N,N-dimethyl-3-hydroxy-2-methylpropanamide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic phosphate, a member of hydroxylamines, a tertiary amino compound, a member of pyridines and an organofluorine compound.'}"
+CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C,CI,0,"{'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 2-ethoxyethyl and perfluoroisopropyl groups. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, an antineoplastic agent, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and an organofluorine compound. It derives from an acetamide.'}"
+NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a trifluoromethyl group. It is a member of phosphonic acids, a member of cyclopropanes and a phosphonic ester. It derives from a methylphosphonic acid.'}"
+CC(C)COP(C)(=O)C(N)(C(F)(F)F)C(F)(F)F,CI,0,{'generated_text': 'The molecule is a monoalkyl phosphate that is isobutyl phosphate in which the hydroxyl hydrogen is substituted by a tert-butyl group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound. It derives from an isobutyl.'}
+CC(C)N(C(F)=NC(=O)Nc1ccccc1C(F)(F)F)C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted by a trifluoromethyl group at position 3 and by a 2-(2,4-difluorophenyl)-N-(isopropyl)amino group at position 5. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a member of triazoles, a member of (trifluoromethyl)benzenes and a tertiary carboxamide.'}"
+CCCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a butyl group at position 1, trifluoromethyl group at position 3 and a dipropylnitrilo group at position 4. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of pyrazoles, a member of morpholines and an organofluorine compound.'}"
+O=C(O)c1ccccc1C(=O)OC1CC2CCC1C2,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyclohexyl group at position 5 and a cyclohexyloxy group at position 6. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a member of cyclohexanones and an enoate ester.'}"
+CC12CCCC3(CC(OC(=O)c4ccccc4)C(C)(C)C3C(O)C1)C2,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a hydroxy group at position 4 and methyl groups at positions 4 and 8 respectively. It is isolated from the marine sponge Ulosa and exhibits antitumour activity against the P388 murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a bridged compound, an epoxide and a secondary alcohol.'}"
+CN1C2CC(=O)CC1C1OC(c3ccccc3)OC12,CI,0,"{'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 at positions 2, 3, and 5, and by a cyclopropyl group at position 3. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has a role as a fragrance, a muscarinic antagonist and a plant metabolite. It is a member of oxanes, a member of cyclopropanes and a cyclic ketone.'}"
+CCCCC1(c2sccc2C(O)(C(F)F)C(F)(F)F)NC(C)(C)CO1,CI,0,{'generated_text': 'The molecule is an organofluorine compound that is 4-methylquinolizidine in which the hydrogens at positions 2 and 3 are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.'}
+CC1(C)N=c2nc[nH]c2=C(C(N)=O)N1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a methyl group at position 4 and a hydroxy group at position 2. It is a metabolite of the herbicide pyridazinone. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a ketone and a primary arylamine.'}"
+CCC1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a methyl group and a guanidino group. It has a role as a bacterial metabolite. It is a member of guanidines, an aromatic amine, a member of pyrazines and a tertiary amino compound. It derives from an amiloride.'}"
+CC1=Nc2c(C#N)ncn2N=C(C)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a methyl group at position 1 and by a (propan-2-yl)nitrilo group at position 4. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of imidazoles, a nitrile and a primary amino compound.'}"
+Oc1ccc(Cl)cc1-c1nc(S)nc(-c2ccccc2)c1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole in which the hydrogen at position 2 has been replaced by a (4-chlorophenyl)sulfanyl group. It is a member of 1,3-thiazoles, an organic sulfide and a dichlorobenzene.'}"
+COC(=O)c1ccccc1CC(Cc1ccc2c(c1)CCC2)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexane-1-carboxylic acid with methanol. It has a role as a plant metabolite. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanecarboxylic acid.'}
+O=C1c2ccccc2CC12Cc1cc3c(cc1C2)CCC3,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite.'}
+COC(O)C(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is valiolone in which the methoxy group has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of cyclopropanes, a cyclic ketone, an aromatic ether and an olefinic compound. It derives from a valiolone.'}"
+CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2,CI,0,"{'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.'}"
+COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 10, a methyl group at position 2 and an oxo group at position 6. It has a role as an anti-inflammatory agent. It is a cyclic ketone, a tetrahydrocarbon and a member of phenols. It derives from a hydride of a tetralin.'}"
+COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanone with methanol. It has a role as an anti-obesity agent and a serotonin uptake inhibitor. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanone.'}
+C=CCN1CC2CON(C(=O)C(OC)(c3ccccc3)C(F)(F)F)C2C1C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidin-2-one substituted at position 1 by a 2-(2,4-difluorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is an ether, a carbohydrazide, an organofluorine compound, an oxazolidinone and a tertiary carboxamide.'}"
+O=C1CCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3,CI,0,"{'generated_text': 'The molecule is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.'}"
+CCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)C(=O)CC3,CI,0,"{'generated_text': 'The molecule is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by a propan-2-ylidene group at position 13 and a methyl group at position 1. It has a role as a human metabolite. It is a member of tetraphenes, a cyclic terpene ketone and an enone.'}"
+COC(=O)CCCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCCC3,CI,0,"{'generated_text': 'The molecule is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl octanoate.'}"
+CCCCCC=CCCCC=CCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N,CM,1,"{'generated_text': 'The molecule is a phosphosphingolipid that is 1-(3,4-dichlorobenzoyl)-4,5-dihydroxy-6-methylhexadecasphinganine in which the hydroxyl hydrogen is replaced by a 2-(2-amino-3-carboxypropyl)-4-hydroxyphenyl group. It is a phosphosphingolipid, a member of phenols, a monocarboxylic acid and an organochlorine compound.'}"
+CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCN=C(NS(=O)(=O)c1ccc(Cl)cc1)SC,CI,0,{'generated_text': 'The molecule is a member of the class of sulfamides in which two molecules of sulfonamide are linked via a disulfide bond. It has a role as a xenobiotic and an environmental contaminant. It is a member of sulfamides and a dichlorobenzene. It derives from a sulfamethoxane.'}
+CC1(C)OC2Cn3c(c(C#N)c4ccccc43)C2O1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a cyano group, methyl group and a hydroxy group at positions 2, 3a, 4 and 5 respectively. It is a pyrroloquinoline, a nitrile, a cyclic ketone and a tertiary alcohol.'}"
+CCOC(=O)c1nc2ccccc2nc1Nc1cc(OC)c(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are substituted by ethoxycarbonyl and phenyl groups, respectively. It is a member of benzimidazoles, a carbamate ester, an aromatic ether and an ethyl ester.'}"
+CCOC(=O)c1nc2ccccc2nc1Nc1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 2-(ethoxycarbonyl)phenyl group at position 1. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It has a role as a SMO receptor antagonist, an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzimidazoles, a carbamate ester, an aromatic ether and a tertiary amino compound.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC,CM,1,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-triazabiphenyl substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester.'}"
+CCOC(=O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1,CM,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are substituted by ethoxycarbonyl and phenyl groups, respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of benzimidazoles, a carboxylic ester and an ethyl ester.'}"
+CCOC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1,CI,0,"{'generated_text': 'The molecule is a prodrug for aripiprazole that is substituted by an ethoxycarbonyl group at position 3. It is a prodrug for aripiprazole and is used for treatment of hypertension. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of pyrazines, a methyl ester, an ethyl ester, a prodrug and a tertiary amino compound. It derives from an aripiprazole.'}"
+O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).'}"
+CN(CCc1ccccn1)C(=S)NN=Cc1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a thioxo group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a hydrazone and a thiocarbonyl compound.'}"
+CC(=NNC(=S)NC1CCCC1)c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted by a methyl group at position 3 and an isopropyl group at position 5. It has a role as a metabolite. It is a thiadiazole and a member of pyridines.'}"
+CCC(C)NC(=S)NN=C(C)c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted by a 2-(4-methylpentan-2-yl)ethyl group at the nitrogen atom. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a vasodilator agent. It is a member of thiadiazoles, a member of pyridines and a thioester.'}"
+CCCCCCNC(=S)NN=C(C)c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiocarbamic acids that is thiocarbamic acid in which a hydrogen attached to the amino group has been replaced by an octyl group. It is a fungicide used for the control of a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and potatoes. It has a role as an antifungal agrochemical. It is a member of thiocarbamic acids and a carbamate ester.'}"
+CC(C)(C)NC(=S)NN=Cc1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbohydrazide, a tertiary amino compound and a thiourea antifungal agent.'}"
+Cc1cccc(C=NNC(=S)NC(C)(C)C)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at position 3 by a trimethylamino group. It is an inhibitor of aldehyde dehydrogenase and pseudocholinesterase and is used (as the hydrochloride salt) in the treatment of chronic open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antihypertensive agent. It is a member of thiadiazoles and a member of benzenes. It is a conjugate base of a tert-butylpyrazolium(1+).'}"
+Clc1ccc(-c2c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc([nH]3)c(-c3ccc(Cl)cc3)c3ccc(n3)c(-c3ccc(Cl)cc3)c3ccc2[nH]3)cc1,CI,0,"{'generated_text': 'The molecule is a cyclooctadepsipeptide. It has a role as an antibacterial agent, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.'}"
+CCCCCc1c2ccc(n2)c(CCCCC)c2ccc([nH]2)c(CCCCC)c2ccc(n2)c(CCCCC)c2ccc1[nH]2,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that is dehydroepiandrosterone in which the hydrogens at position 1 have been replaced by an octayl group and the hydrogens at position 2 have been replaced by a methyl group. It is a member of imidazoles and a tertiary amino compound. It derives from a dehydroepiandrosterone.'}
+CCCCCCCCCCc1c2ccc(n2)c(CCCCCCCCCC)c2ccc([nH]2)c(CCCCCCCCCC)c2ccc(n2)c(CCCCCCCCCC)c2ccc1[nH]2,CI,0,{'generated_text': 'The molecule is a member of the class of bacteriochlorophylls that is sphinganine in which the hydrogens at the 2 and 3 positions of the phenyl group are replaced by hexadecyl groups. It has a role as a bacterial metabolite. It is a member of bacteriochlorophylls and a primary alcohol.'}
+ClCCCCCc1c2ccc(n2)c(CCCCCCl)c2ccc([nH]2)c(CCCCCCl)c2ccc(n2)c(CCCCCCl)c2ccc1[nH]2,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine(4-) that is the tetrahydro derivative of 1,2,3,6-tetrahydropyridine. It is a tetrahydropyridine and a tetrahydropyridine.'}"
+CCOC(=O)C(SC#N)=C(N)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by ethyl groups. A prodrug for thiazolidine, it is used for the treatment of thiazolidine-resistant hypertension. It has a role as a prodrug, an antihypertensive agent and an angiotensin receptor antagonist. It is a member of 1,3-thiazoles and a nitrile.'}"
+CCOC(=O)c1c(-c2ccccc2)nc2c(OC)nccn12,CI,0,{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(1-methylcyclohexyl)methoxy]methyl-1-methyl-1H-benzimidazole-5-carboxylic acid with ethanol. It has a role as a proherbicide.'}
+CCC1ON(C)C2CN(C)C(=O)C12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by an ethyl group at position 2 and by a methyl group at position 5. It is a member of oxazolidines, a tertiary amino compound and an aromatic ketone.'}"
+CN1CC2C(C1=O)C(c1ccccc1)ON2C,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at positions 1, 5, and 8 by methyl, oxo, and cyclohexyl groups, 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 pyrazoloquinoline, a cyclic ketone, a tertiary amino compound and an olefinic compound.'}"
+CN1CC2C(C1=O)C(c1ccc([N+](=O)[O-])cc1)ON2C,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is 1,3,4,5-tetrahydrochromeno[5,6-b][1,4]diazepine substituted at positions 2 and 8 by methyl groups and at position 3 by a nitro group. It is a C-nitro compound and a member of acetophenones.'}"
+O=C(Sc1c(-c2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-chlorophenyl)sulfanyl substituent at position 5. It is a thiazolidinone, an arenesulfonate ester, a member of monochlorobenzenes and a thiocarbonyl compound.'}"
+c1ccc(N=C(Nc2ccccc2)N2CCCC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.'}"
+COc1cc(C(=O)Oc2c(C#N)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a nitrile.'}"
+N#Cc1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a [(cyclohex-1-en-1-ylcarbonyl)oxy]methyl group at position 3. An antibacterial drug, it is used in veterinary medicine for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a member of cinnolines, an oxacycle, an olefinic compound, an aromatic ether and a cycloalkene.'}"
+COc1cc(C(=O)Oc2c(C(C)=O)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by 3-(2-methoxyethyl)-4-methyl-5-oxopyrrolidin-1-yl and 3,4-dimethoxyphenyl groups respectively. It is an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and an apoptosis inducer. It is a pyrimidopyridazine, a member of pyrrolidin-2-ones, a thioester, an aromatic ether and a member of pyrimidines.'}"
+CC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterobicyclic compound and a cyclic ether.'}"
+CCOC(=O)c1sc2c(c1OC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a 1-ethoxy-2-oxoethyl group at position 3. It has a role as an anti-arrhythmia drug. It is a member of coumarins, an aromatic ether and a carboxylic ester. It derives from a coumarin.'}"
+CCOC(=O)c1sc2c(c1OC(=O)c1ccco1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is the ethyl ester of 8-(2,4-dioxoimidazolidin-1-yl)coumarin. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of coumarins, an ethyl ester, a member of coumarins and an imidazolidinone.'}"
+COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by 6-methoxy-1,3-oxazol-2-yl groups at positions 2 and 4 respectively. It has a role as a plant metabolite. It is an aromatic ether, a member of oxolanes, a polyether and a cyclic ketal. It derives from a hydride of a tetrahydrofuran.'}"
+CCOC(=O)c1c(O)nc2cccc3sc4ncccc4c1c23,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a hydroxy group at position 6 and by an ethoxycarbonyl group at position 11. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a marine xenobiotic metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, an epoxide and a tertiary amino compound.'}"
+O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2C(=O)O)c1-c1ccccc1)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a 3,5-dichloro-4-(2-oxoethyl)phenyl group at position 1. It is a member of pyrazolidines, a dichlorobenzene, a monocarboxylic acid and a non-proteinogenic alpha-amino acid.'}"
+Cl.N=C1Nc2ccccc2Sc2nc3ccccc3n21,CI,0,{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 1H-benzimidazol-2-yl group at position 1 and by a chlorine at position 5. It is an organochlorine compound and a member of benzimidazoles. It is a conjugate base of a pizotifen(1+).'}
+COc1ccc2c(c1)NC(=N)n1c(nc3ccccc31)S2.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of benazolin and hydrogen chloride. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a benazolin(1+).'}"
+N=C1Nc2cc(C(F)(F)F)ccc2Sc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-di(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co. Ltd (Japan to protect fish. It is a phenylpyrazole insecticide, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.'}"
+N=C1Nc2cc(Cl)ccc2Sc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.'}"
+COc1ccc2c(c1)nc1n2C(=N)Nc2ccccc2S1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which the primary amino group is substituted by a methoxy group. A fungicide, it is used for the control of rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of benzothiazoles, a tertiary amino compound, a hydrazone and a member of benzenes. It derives from a hydride of a 1H-benzothiazole.'}"
+N=C1Nc2ccccc2Sc2nncn21,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by a methylsulfanyl group and an oxo group, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a triazolothiadiazole and an organosulfide.'}"
+COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C2(O)CCCCC2N=3)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(1-methoxyphenyl)sulfanyl]propyl substituent at position 4 It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazoloquinoline, an aromatic ether, a sulfone and a member of benzenes.'}"
+COc1ccc(N2C(=Nc3ccccc3)SC(=NS(=O)(=O)c3ccccc3)C2=NS(=O)(=O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1H-pyrazine which is substituted at positions 1, 3, and 5 by phenyl, 2,5-dioxo-4-(trifluoromethyl)phenyl, and (2-methoxyethoxy)(phenylsulfonyl)methyl groups, respectively. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazines, an ether, a member of (trifluoromethyl)benzenes, a sulfone and a secondary alcohol.'}"
+O=C1C(=O)N(C2CCCCC2)C(=S)N1C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3,5-dicarboxamide substituted by a cyclohexyl group at position 4 and a cyclohexyl group at position 5. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyrrolidinecarboxamide, a thiocarboxamide and a member of cyclohexanones.'}"
+COc1ccc(N2C(=O)C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=S)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-methoxyphenyl, 2,5-dioxoimidazolidin-4-yl, and methyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, an imidazolidine-2,4-dione, an aromatic ether and a member of benzenes.'}"
+COc1ccc(N2C(=O)C(=O)N(c3ccccc3[N+](=O)[O-])C2=S)cc1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of oxetanocin A. It is a conjugate base of an oxetanocin A.'}
+CCOC(=O)c1ccc(N=c2sc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a prodrug for aripiprazole that is used for treatment of hypertension. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a prodrug, a member of pyrazolidines, a methyl ester, a prodrug and an azaspiro compound. It derives from an aripiprazole.'}"
+CCCCCCCCCCCC(=O)Oc1c(Cl)cc(Cl)c(OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(OC(=O)CCCCCCCCCCC)c2Cl)c1Cl,CI,0,{'generated_text': 'The molecule is a tetrachlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dodecanoic acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-CoA(4-).'}
+Cc1ccc(-c2nc3n(c2C=NNC(=N)N)CCS3)cc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.'}"
+C=CC1(c2ccc3ccccc3c2)OCC(CC)(CC)CO1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 2-methoxyphenyl group at position 1 and a methyl group at position 3. It has a role as a plant metabolite. It is a member of dibenzofurans, a tertiary alcohol and a member of benzenes.'}"
+CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=S,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a (2-thienyl)sulfanyl group at position 2. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,3-thiazoles and a thienol.'}"
+CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(CC)c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is the ethyl ester of 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a pyrazolopyrimidine, an organic thiophosphate and an ethyl ester. It derives from an ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.'}"
+CCn1c(=O)c2nc(SC)sc2n(-c2ccc(C)cc2)c1=O,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazolidine that is 2-(1-methyl-1,3-thiazol-4-yl)-4-oxo-1,3-thiazolidin-2-one which is substituted at position 4 by a methyl group and at position 5 by a 2-acetamidoethyl group. A fungicide, it is used for the control of rice blast, leaf spot, and other diseases in rice. It has a role as an antifungal agrochemical. It is a member of 1,3-thiazoles, a biaryl, an oxo monocarboxylic acid amide and an antifungal agrochemical.'}"
+CN(C)CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).'}"
+O=C(NN=C(c1ccccc1)C(F)(F)F)c1ccncc1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,2,4-triazole-5-carboxylic acid with the hydrazino group of 4'-fluoroaniline. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of triazoles, a member of monofluorobenzenes and a hydrazone.""}"
+COC(=NN=C(c1ccccc1)C(F)(F)F)c1ccncc1,CI,0,"{'generated_text': ""The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1H-pyrazole-5-carboxylic acid with the hydrazino group of 4'-fluoro-3-(trifluoromethyl)aniline. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a member of pyrazoles, a member of monofluorobenzenes, an organofluorine compound and a hydrazone.""}"
+CC(=O)Oc1ccccc1C=CC(=O)C=Cc1ccccc1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is coumarin substituted by an acetoxy group at position 4. It is a member of coumarins, an acetate ester and a methyl ketone. It derives from a coumarin.'}"
+O=C1CC(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C(c2ccccc2)C1,CM,1,{'generated_text': 'The molecule is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.'}
+CC(=O)Oc1ccccc1C1CC(=O)CC(c2ccccc2OC(C)=O)C12C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an acetate ester that is spirilloxanthin substituted by an acetyloxy group at position 4. It has a role as a plant metabolite. It is an acetate ester, a cyclic ketone, a member of pyrans and a spiro compound. It derives from a spirilloxanthin.'}"
+Cc1cc(Cl)c2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)O2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.'}"
+COc1ccc(-c2cc(-c3ccc(C)cc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether, a polyketide, a nitrile and a thiocarbonyl compound.'}"
+CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a thienopyridine, a member of monofluorobenzenes and a ketone.'}"
+N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n(C2OCC(O)C(O)C2O)c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an 2-hydroxy-4-(2-methylphenyl)-6-oxo-1,3-oxazolidin-3-yl group at position 2 and by a cyclohexyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a member of 1,3-oxazoles, a member of cyclohexanones, a member of cyclohexanols and a cycloalkene.'}"
+Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2C2OC(CO)C(O)C(O)C2O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing additional cyano and 4-hydroxy-3-methoxyphenyl substituents at positions 4 and 5 respectively. It is a nitrile, a member of phenols, an aromatic ether, a thiazolidinone and a nitrile. It derives from a hydride of a 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one.'}"
+COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, a cyclic ether and a tertiary amino compound.'}"
+CC(Nc1ccc(Cl)cc1)c1ccncc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a chloro group at position 4. It has a role as a bacterial metabolite and a marine metabolite. It is a member of pyrroles and a member of monochlorobenzenes.'}
+CC(Nc1cc(Cl)cc(Cl)c1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.'}"
+CC(Nc1ccc(Cl)c(Cl)c1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a chloro group at position 5, a propan-2-ylidene group at position 3 and a 2-methylprop-1-en-1-yl group at position 2. It is a member of pyrroles, an organochlorine compound and a tertiary amino compound.'}"
+CC(Nc1cccc(Cl)c1)c1ccncc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a chloro group at position 4. It has a role as a bacterial metabolite. It is a member of pyrroles and a member of monochlorobenzenes.'}
+COc1ccc(NC(C)c2ccncc2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is piperidine substituted by a methoxy 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.'}"
+CC(=Nc1ccc(Cl)cc1)c1ccncc1,CI,0,{'generated_text': 'The molecule is a carbodiimide compound having a methyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.'}
+CC(=Nc1cc(Cl)cc(Cl)c1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which all three hydrogens are replaced by methyl groups. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a tertiary amino compound and an organochlorine compound.'}"
+CC(=Nc1ccc(Cl)c(Cl)c1)c1ccncc1,CI,0,"{'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 trichloromethyl, methyl, and p-tolyl groups, respectively. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a member of trichlorobenzenes, a methyl ketone and an olefinic compound.'}"
+CC(=Nc1cccc(Cl)c1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a carbodiimide compound having a methyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent, an ATP synthase inhibitor and a cross-linking reagent.'}"
+O=C1c2c(F)c(F)c(F)c(F)c2SC2=NCCN12,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene in which the hydrogens at positions 1, 2 and 4 have been replaced by oxo groups. It is a member of thianthrenes, a cyclic ketone and a member of pyrroles. It derives from a hydride of a thianthrene.'}"
+O=C(c1c(F)c(F)c(F)c(F)c1F)n1c(=S)n(C(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.'}"
+O=C(OC1C#CCSCC#CC=C1)c1ccc2c(c1)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 2-[(4-cyanophenyl)thio]ethynyl group. A cyclooxygenase inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is a nitrile, an aryl sulfide, a member of cyclopropanes and an ether.'}"
+S=c1[nH]nc(-c2ccccc2Cl)o1,CI,0,{'generated_text': 'The molecule is a thiocyanate compound having a chloro substituent at the 2-position. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a member of monochlorobenzenes.'}
+CC(c1ccccn1)=[N+]1[N-]C(N)=[S+][AlH3-]12[OH+]B(c1ccccc1)[OH+]2,CI,0,"{'generated_text': ""The molecule is a sulfonium compound that is the cationic portion of the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is a quaternary ammonium ion, a benzothiazolium ion and a sulfonium compound.""}"
+CN1C(NC#N)=NP(=O)(O)C1(C)C.N,CI,0,{'generated_text': 'The molecule is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two methyl groups and via a double bond to an oxygen. The parent of the class of guanidines. It has a role as a fungicide. It is a member of guanidines and a phosphorus oxoacid. It is a conjugate acid of a guanidinol(1-).'}
+CCCN.CCOP1(=O)N=C(NC#N)N(C)C1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-[3-(4-methylpiperazin-1-yl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (ethyl)(propyl)amino group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a member of oxazolidines, a N-alkylpiperazine, a N-arylpiperazine and a monocarboxylic acid amide.'}"
+CCCCCCOP(=O)(OCCCCCC)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F,CI,0,{'generated_text': 'The molecule is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of nonanoic acid with the hydroxy group of trifluoroacetic acid. It is a phospholipid and a carboxylic ester. It derives from a nonanoic acid and a trifluoroacetic acid.'}
+CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a trifluoroacetamide that is acetaminophen (paracetamol) substituted on the sulfonamide nitrogen by a (2-butoxy-4-trifluorophenyl)sulfonyl group. It is a prodrug for sulfadiazine, an anticonvulsant used in the treatment of epilepsy. It has a role as a prodrug, an anticonvulsant, a prodrug and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a trifluoroacetamide, a member of acetamides, a tertiary amino compound, an ether and a secondary carboxamide.'}"
+CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,CM,1,"{'generated_text': 'The molecule is a trifluoroacetamide that is acetaminophen (paracetamol) substituted by a trifluoromethyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a trifluoroacetamide and an organofluorine compound. It derives from a paracetamol.'}"
+CCOC(=O)NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [2-([1-(3,5-dichloropyridin-2-yl)ethyl]aminomethyl)phenyl]carbamic acid. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an antifungal agrochemical. It is a carbamate ester, a pyridinecarboxamide, a dichlorobenzene and an ethyl ester.'}"
+CCCC(Cl)=NOC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which the amino hydrogens have been replaced by a propyl and a [3,3,3-trifluoropropyl]nitrilo group while the methyl hydrogen is replaced by a [3,3,3-trifluoropropyl]nitrilo group. It is a member of acetamides, an organofluorine compound, a tertiary alcohol, a member of acetamides and an organochlorine compound.'}"
+O=C(Nc1ccc(C(F)(F)F)cc1)NC(F)(F)F,CI,0,{'generated_text': 'The molecule is a member of the class of ureas that is urea in which each nitrogen is substituted by a 4-trifluoromethylphenyl group. It has a role as an epitope. It is a member of ureas and an organofluorine compound.'}
+CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a derivative of ethyl 4-aminobutanoate having a trifluoromethyl group at the 2-position. It is a member of ethanolamines, an organofluorine compound and a monocarboxylic acid amide.'}"
+FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes.'}"
+CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a trifluoromethyl group at position 1, a propan-2-yloxy group at position 3 and a (2-ethoxy-1,3-oxazol-4-yl)oxy group at position 5. It is a member of 1,3-oxazoles, an aromatic ether, a member of pyrazoles and a secondary alcohol.'}"
+CCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2,6-difluorophenyl, trifluoromethyl and 4-ethylpiperazin-1-yl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a tertiary alcohol.'}"
+COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C1CC(c1ccccc1)C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with methanol. It is a methyl ester and a member of hydroxybiphenyls. It derives from a 2,5-dihydroxybenzoic acid.'}"
+COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)CCC1C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with methanol. It is a methyl ester and a member of hydroxybiphenyls. It derives from a 2,5-dihydroxybenzoic acid.'}"
+COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C(C)CC1C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by methyl groups at positions 6 and 7, a 3-methoxycarbonyl group at position 2, a carboxy group at position 3 and an oxo group at position 2. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as a metabolite and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an organic heterobicyclic compound, a methyl ester, a cyclic ketone, an aromatic ether, a beta-diketone and a methyl ester.'}"
+COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C(C)C(C)C1C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,4,6-trihydroxy-2-(methoxycarbonyl)benzoic acid with methanol. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a methyl ester, a ketone, a methyl ester and a member of phenols.'}"
+CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n2c(cc3c(Cl)cccc32)c1O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-(2,2-dichlorovinyl)-5-oxo-4,5-dihydro-1H-indol-1-ol with ethanol. It has a role as a proherbicide. It is a member of oxindoles, a dichlorobenzene, an ethyl ester, a tertiary alcohol, a member of oxindoles and a secondary carboxamide.'}"
+COc1ccc(OC)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.'}
+C=CCOC(=O)NC1C(OC(C)C(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.'}"
+CC(=O)OCC(C)C1=C(O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(O)C(C)CCC12,CI,0,"{'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 2-methylpropan-1-ol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from a 2-methylpropan-1-ol.'}"
+CC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(OC(C)=O)C(C)CCC12,CI,0,"{'generated_text': 'The molecule is a diterpenoid isolated from the fruit peels of Lansium domesticum and has been shown to exhibit antibacterial activity against leukotriene. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, an acetate ester, a cyclic terpene ketone and a methyl ester.'}"
+CC(C)CC1NC(=O)CCC(NC(=O)C(Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O,CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester that is the ethyl ester of cyclohexane-1-carboxylic acid. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a cyclohexanecarboxylate ester and a member of phenols.'}"
+CC(C)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1-c1ccccc1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of hydrochloric acid and diisopropylamine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a diisopropylammonium.'}
+Nc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1C=O,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(2-oxocyclohexyl)propyl group. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, a cyclic ketone, an aromatic ether and a tertiary amino compound.'}"
+CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CCCC1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic ketone, a methyl ester, a tertiary carboxamide and a methyl ester.'}"
+COC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(C)OC(C)(C)C)CCCC1,CI,0,"{'generated_text': 'The molecule is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.'}"
+COc1cc2c(cc1OC)C(C1CC1)ON(C)CC2,CM,1,"{'generated_text': 'The molecule is a member of the class of oxanes carrying methoxy and 2-(2,6-dimethylmorpholin-4-yl)ethoxy substituents at positions 2 and 5 respectively. It is a member of morpholines, an aromatic ether, a tertiary amino compound, an oxacycle and a cyclic acetal.'}"
+COc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is phenazine substituted by a carboxy group at position 1 and methoxy groups at positions 3 and 7. It has a role as a metabolite. It is a member of phenazines, a monocarboxylic acid and an aromatic ether. It derives from a phenazine.'}"
+COc1cc(Nc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid comprising a cyclohexane core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a serotonergic agonist. It is a monocarboxylic acid, a member of cyclohexanols and an aromatic ether.'}"
+O=C(O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by hydroxy and methyl groups, respectively. It has a role as an anticonvulsant, an anxiolytic drug, a sedative, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of benzimidazoles, a member of phenols and a benzimidazole antifungal drug.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+CCOC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1,CI,0,"{'generated_text': 'The molecule is a prodrug for teriflunomide. It has a role as an anticoronaviral agent, an antiparasitic agent, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anticoronaviral agent. It is a member of pyrrolidines, a prodrug and a carbamate ester. It derives from a teriflunomide.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by ethoxycarbonyl and trifluoromethyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of benzimidazoles, a carboxylic ester, an organofluorine compound and a benzimidazolylcarbamate ester.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1cc(OC)c(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-methoxyethyl and trifluoromethyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of benzimidazoles, a member of monofluorobenzenes and an ether.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced by ethoxycarbonyl and 2-chloro-5-ethyl-2-methylphenyl groups, respectively. It is a member of benzimidazoles, an ethyl ester, a carbamate ester, a member of monochlorobenzenes and a tertiary carboxamide.'}"
+CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by ethoxycarbonyl and trifluoromethyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of benzimidazoles, a carboxylic ester, a member of (trifluoromethyl)benzenes and an ether.'}"
+CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1cc(OC)c(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-methoxyethyl and trifluoromethyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of benzimidazoles, a member of monofluorobenzenes and an ether.'}"
+Clc1cccc(-c2nc3cccc4c3n2Cc2ncccc2-4)c1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline substituted by a chloro group at position 6 and a methyl group at position 2. Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a quinoline alkaloid, an organochlorine compound and an organic heterotetracyclic compound.'}"
+CCCCNc1nc2ccccc2c2c1ncn2CC(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a hexyl group at position 2. It has a role as a histamine antagonist, a muscarinic antagonist, an antiparkinson drug and a radical scavenger. It is a member of benzimidazoles and a member of hexahydronaphthalenes. It derives from a hydride of a 1H-benzimidazole.'}"
+COc1cc(N)c2c(c1)SC(c1ccccc1)C(=O)N2,CI,0,"{'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 1-(2-methoxyethyl)-1-phenylpyrazol-4-yl group, while a hydrogen attached to the other nitrogen is replaced by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is a metabolite of triclocarban. It has a role as a triclocarban insecticide and an agrochemical. It is a member of ureas, a member of pyrazoles, a monomethoxybenzene, a member of pyrazoles and a biaryl.'}"
+O=Cc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(C=O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH],CM,1,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 4-hydroxy-7-[(5-hydroxy-6-[(3-sulfophenyl)(4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]-3-oxo-9-[1,3-dioxolan-4-yl]oxymethyl)phenyl]-3-oxocyclohexa-2,5-dien-1-ylideneamino]acetamide. It has a role as a histological dye. It contains a lissamine fast red(2-).'}"
+O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(Sc1ccccc1)N1CCCCC1,CI,0,{'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.'}
+O=C(Cc1nccc2c1[nH]c1ccccc12)OC1C#CCSCC#CC=C1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing additional cyano and 4-(morpholin-4-yl)butyl substituents at positions 2 and 5 respectively. It is an organic heterobicyclic compound, an organosulfur heterocyclic compound, a member of morpholines and an olefinic compound.'}"
+COc1ccc2c(c1)OCC1c3cc(NC(=O)c4ccccc4)c(OC)cc3N(S(=O)(=O)c3ccccc3)C21,CI,0,"{'generated_text': 'The molecule is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-methoxy-3-([(4-(methylsulfonyl)benzyl]oxymethyl)phenyl group at position 3. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is an indolyl carboxylate ester, an enamide, an aromatic ether, a sulfone, a member of indoles and a methyl ester.'}"
+Cc1ccc(C2=Nc3cc(C)c(Cl)cc3S(=O)(=O)NN2)cc1,CI,0,"{'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 cyclohexyl, methylsulfonyl, and organochlorine groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a sulfonamide, an organochlorine compound and a member of pyrazoles.'}"
+COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 1H-indazole which is substituted at positions 1, 3, and 5 by cyclohexyl, p-sulfamoylphenyl, and (2-methoxyethyl)nitrilo groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a sulfonamide, a member of cyclohexanones, an ether and a secondary carboxamide.'}"
+COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by cyclohexyl, p-methoxyphenyl, and (2-amino-1,3-thiazol-4-yl)methyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family kinases. It has a role as an inhibitor. It is a pyrazolopyrimidine, a member of 1,3-thiazoles, a sulfonamide and a member of ureas.'}"
+COc1c(C(=O)C(=NNc2ccc(C(=O)O)cc2)C(C)=O)c(O)cc2occc12,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxyamino)phenyl, carboxy, and methyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a cardiovascular drug and an antipsychotic agent. It is a pyridazinone, a member of benzenes, a hydroxy monocarboxylic acid and a secondary amino compound.'}"
+COc1c(C(=O)C(=NNc2cccc(Cl)c2)C(C)=O)c(O)c(OC)c2occc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1-(2-chloroethyl)pyrazole carrying an additional 3,4-dimethoxyphenyl substituent at position 3. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a Hsp90 inhibitor, a eukaryotic translation elongation factor 1alpha 1alpha antagonist, a prodrug and an antispermatogenic agent. It is a member of pyrazoles, a member of monochlorobenzenes, a biaryl and an aromatic ether.'}"
+COc1c(C(=O)C(=NNc2ccccc2)C(C)=O)c(O)c(OC)c2occc12,CI,0,"{'generated_text': 'The molecule is a pyrazolecarboxamide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-methoxyphenyl)-4-oxo-2,5-dihydropyrazole-3-carboxylic acid with the amino group of methylamine. It is a member of pyrazoles, a monocarboxylic acid amide, an aromatic ether, a ketone and a biaryl.'}"
+CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(2-carboxyethyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a cyclic ketone, a monocarboxylic acid, an epoxide and a member of benzoic acids.'}"
+O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(O)c1O,CI,0,"{'generated_text': 'The molecule is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-3-[(4-aminobutyl)amino]propyl-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.'}"
+COc1ccc(CSCc2cc(OC)c(OC)c(OC)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at positions 3, 4, 5, and 6 have been replaced by methyl, methyl, and methoxy groups, respectively. It has a role as a plant metabolite. It is a member of thioxanthenes, an ether and a tertiary amino compound.'}"
+Cc1nc2ccc(Cl)cc2c(Cl)c1CCCl,CI,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.'}"
+Cc1nc2c(Cl)cc(Cl)cc2c(Cl)c1CCCl,CI,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.'}"
+O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by bromines. It is an organic heterotricyclic compound, an organobromine compound and an indole alkaloid.'}"
+COC(=O)CCC12CCC(O1)c1ccccc12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 6. It has a role as a plant metabolite. It is a cyclic ketone, a methyl ketone and an aromatic ketone.'}"
+O=[N+]([O-])c1cc(Cl)cc2cc(Br)cnc12,CI,0,{'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.'}
+O=[N+]([O-])c1cc(Br)cc2cc(Cl)cnc12,CI,0,{'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.'}
+Oc1cc(F)cc2cccnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylpiperidin-4-yl group. It is a member of cyclopentanes, a monopiperidine and a member of piperidines.'}"
+Oc1c(Cl)ccc2cccnc12,CI,0,"{'generated_text': 'The molecule is a cyclic hydrocarbon that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a cyclic hydrocarbon and a tetrahydropyridine.'}"
+Oc1c(Br)ccc2cccnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromine atom. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+Oc1cc(Cl)cc2cccnc12,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a hydroxy group. It is a cyclic ketone and an organic heterobicyclic compound.'}
+Oc1cc(Br)cc2cccnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromine atom. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+Oc1cccc2c(Cl)ccnc12,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a chloro group at position 6. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.'}
+Oc1cccc2c(Br)ccnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromo group. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+Oc1cccc2cc(Cl)cnc12,CI,0,"{'generated_text': 'The molecule is a simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a chloro group at position 4.'}"
+Oc1cccc2cc(Br)cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromo group. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+Oc1cccc2ccc(Br)nc12,CI,0,"{'generated_text': 'The molecule is a member of the class of styrenes that is 1,2,3,4-tetrahydro derivative of styrene. The parent of the class of styrenes. It has a role as a solvent. It is a member of styrenes and an organobromine compound. It derives from a hydride of a styrene.'}"
+O=[N+]([O-])c1cc(Cl)cc2cc(Cl)cnc12,CI,0,{'generated_text': 'The molecule is a nitro compound that is the nitroethyl ether of 3-(dimethylamino)indole. It has a role as a nitric oxide donor and a vasodilator agent. It is a nitro compound and a tetrahydroindole.'}
+Nc1cccc2cc(Cl)cnc12,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1-azaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and chloro groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a second generation antipsychotic. It is an azaspiro compound, an organochlorine compound and a primary amino compound.'}"
+Nc1cc(Cl)cc2cc(Cl)cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a chloro substituent at position 1 and an N-methyl substituent. It is a member of cyclopropanes, a member of naphthalenes and an organochlorine compound.'}"
+Oc1cc(Cl)cc2cc(Cl)cnc12,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.'}
+Oc1cc(Br)cc2cc(Br)cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromo group. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+Oc1cc(Cl)cc2cc(Br)cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane in which the hydrogen at position 6 is replaced by a bromo group. It is a member of chromanes, an organobromine compound and a secondary alcohol.'}"
+CC(=O)OCC1OC(n2c(Br)nc3c2c(=O)n(C)c(=O)n3C)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by acetoxy, (2-oxopropan-2-yl)amino, and 3-acetoxy-4-[(2-oxopropan-2-yl)oxy]phenyl(methoxy)carbonyl groups, respectively. It is a pyrazolopyrimidine, an organobromine compound, a carboxylic ester and an oxaspiro compound.'}"
+O=C(Nc1noc(-c2ccccc2)n1)c1ccccc1CNc1noc(-c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4-triazine substituted at position 1 by a 2-(1H-tetrazol-5-yl)phenyl group. It is a member of tetrazoles, a member of pyrazines and a member of tetrazoles.'}"
+CC(C)C1ON1C(C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one substituted by a methyl group at position 3 and an isopropyl group at position 5. It has a role as a plant metabolite. It is a member of oxazolidines and a tertiary amino compound.'}"
+COC(=O)C1C(C(C)C)OC(C(C)C)OC1C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the methyl ester of 3-(trifluoromethyl)pyridin-2-ol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an organofluorine compound, a cyclopropanecarboxylate ester, an aromatic ether and an organofluorine compound. It derives from a 3-(trifluoromethyl)pyridin-2-ol.'}"
+NC(=O)C1CCCN1C(=O)N(CCCl)N=O,CI,0,"{'generated_text': 'The molecule is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a pyrimidin-4-yl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.'}"
+COC(=O)C1CCC(=O)N1C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(2,6-dioxoimidazolidin-1-yl)ethyl]carbamic acid. 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 benzimidazolidinone, a member of benzimidazoles, an ether, a member of benzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+COc1cc(C(O)c2ccc3c(c2)OCO3)cc(OC)c1OC,CI,0,"{'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.'}"
+CCCCc1nc(C)oc1C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.'}"
+S=C(NN=Cc1ccccn1)NN=Cc1ccccn1,CI,0,"{'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 hydrazinyl, pyridin-4-yl and methyl groups, respectively. It is a hydrazone, a member of pyrazoles and a member of pyridines.'}"
+O=S1(=O)c2ccccc2N2C(c3ccccc3)=NOC2(c2ccccc2)CC1c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a thiazolopyrimidine that is the amide obtained from formal condensation of the carboxy group of 1-(2-cyclopropyl-7-methoxynaphthalen-1-yl)-5-oxo-4H-1,2-benzothiazol-3-amine with the amino group of 5-bromo-4-methoxy-2-methyl-1,2-oxazol-3-amine. It is a broad-spectrum nematicide used to control a variety of crops. It has a role as a nematicide, an agrochemical and a quinone outside inhibitor. It is a member of benzamides, an organobromine compound, a member of morpholines and a thiazolopyrimidine.'}"
+CC(=NNC(=O)NN=C(C)c1ccccn1)c1ccccn1,CI,0,{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by a pentan-3-ylidene group and a hydrazino group. It has a role as an antitubercular agent and a drug allergen. It is a carbohydrazide and a hydrazone.'}
+CCN(CC)C(=S)NN=C(C)c1cccc(C)n1,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-(diethylamino)ethyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thiocarbamic acids, a monothiocarbamic ester and a tertiary amino compound.'}"
+CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a methyl group and at position 3 by a cyclohexyl group. It has a role as an environmental contaminant and a xenobiotic. It is a member of triazoles and a thiocarbonyl compound.'}"
+CCNC(=S)NN=Cc1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted by an ethyl group at position 3 and a propyl group at position 5. It has a role as a metabolite. It is a hydrazone and a member of thiadiazoles.'}"
+Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccc3)[nH]2)c(S)cc1Cl,CM,1,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.'}"
+Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccn3)[nH]2)c(S)cc1Cl,CM,1,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethyl groups, respectively. A fungicide, it is used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of thiadiazoles, an organochlorine compound, a sulfone and a thiadiazole antifungal agent.'}"
+Cc1cc(C(F)(F)F)cc(-n2[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)nc2=N)n1,CI,0,"{'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-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil.'}"
+CNC(=NN)NS(=O)(=O)c1cc(C)c(Cl)cc1S,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by hydrazinyl and methylsulfonyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a sulfonamide and a member of hydrazines.'}"
+COC1CC(C)([N+](=O)[O-])C(O)C(C)O1,CI,0,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a 2-hydroxyethyl group at position 2 respectively. It is a hydroxy monocarboxylic acid, a tertiary alcohol and a member of phenols. It derives from a furan-2-ol.'}"
+COC1CC(C)(NC(=O)C(F)(F)F)C2OC(c3ccccc3)OCC2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione substituted at position 1 by a 2-(trifluoromethyl)phenoxy group and at position 5 by a cyclohexyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a member of oxazolidinones, a member of (trifluoromethyl)benzenes, an ether, a conazole fungicide and a triazole fungicide.'}"
+COC1CC(C)(NC(C)=O)C2OC(c3ccccc3)OCC2O1,CI,0,"{'generated_text': 'The molecule is a cyclic ketal that is 3-hydroxycyclohexanone in which the hydrogens at positions 2, 3, and 4 are replaced by methoxy, phenyl, and hydroxy groups, respectively. It is a member of cyclohexanols, a tertiary alcohol, an aromatic ether and a cyclic ketal.'}"
+[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COC(c1ccccc1)C(c1ccccc1)OCc1cccc(n1)COC(c1ccccc1)C(c1ccccc1)OC2,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of SKF-96365, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SKF-96365.'}"
+COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of fluoroacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a fluoroacetic acid.'}"
+COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the methyl ester of 2-(1,3-benzoxazol-2-yl)-5-hydroxy-3-oxo-1,6-dihydropyridine-3-carboxylic acid. It is a member of 1,3-benzoxazoles, a phosphonic ester, a pyridinecarboxylic acid and a secondary alcohol.'}"
+NC(=O)c1cccc(N=O)c1,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxamide that is pyridine in which the hydrogen at position 2 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid.'}"
+CC(=O)Oc1ccc2c(c1)c1c(=O)oc(C)nc1n2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 7-hydroxy-2,3,5-trimethyl-1,4-dihydro-2H-1,4-benzo[g]indol-2-one. It has a role as a plant metabolite. It is a member of benzoins, a monoterpenoid indole alkaloid, an acetate ester and a tertiary amino compound. It derives from an acetic acid.'}"
+Cc1[nH]c(-c2ccccc2)c2nc(N(C)C)oc(=O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogen at position 3 has been replaced by a 2-[(dimethylamino)(oxo)acetyl]-2,6-dimethylpyrrolidin-1-yl group. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a member of pyrrolidin-2-ones and an oxo monocarboxylic acid.'}"
+CC(C)(C)OC(=O)N1CCc2c(n(CC=Cc3ccccc3)[nH]c2=O)C1,CI,0,"{'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 4-(tert-butoxycarbonyl)phenyl group. It is a proinsecticide (via hydrolysis of the ethyl carbonate group to afford the corresponding 2-hydroxypyrazole), which is used to control a wide range of sucking and chewing insect pests. It has a role as a proinsecticide, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an antifungal agrochemical. It is a member of pyrazoles, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrazoles.'}"
+N#CCN1CCCN(CC#N)CCN(CC#N)CCCN(CC#N)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is a bis(2-aminoethyl)(4-[2-(3-aminoethyl)piperazin-1-yl]ethylamino)propyl amide in which the nitrogen of the piperazine moiety has been substituted by a 3-cyanopropyl group and in which the nitrogen of one of the methyl groups has been substituted by a 2-(3-aminoethyl) group. It is a member of guanidines, a N-arylpiperazine, a tertiary amino compound, a member of pyridines, a N-alkylpiperazine and a member of ureas.'}"
+CN(C)CCNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).'}"
+O=C(c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2)C(Br)Br,CI,0,"{'generated_text': 'The molecule is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1=O)CCC3,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with methanol. It is a methyl ester and an indole alkaloid. It derives from an indole-3-acetic acid.'}
+COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3-(2-cyclohexylbenzoyl)-5-methyl-3-(2-methoxyethyl)cyclohexanol with methanol. It is a methyl ester and a member of cyclohexanols. It derives from a methanol.'}
+COC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexane-1-carboxylic acid with methanol. It has a role as a plant metabolite. It is a methyl ester and a member of cyclohexanols. It derives from a cyclohexanecarboxylic acid.'}
+O=C(O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 6, a methyl group at position 2 and an oxo group at position 3. It has a role as an anti-inflammatory agent. It is a cyclic terpene ketone, a member of phenols and an enol. It derives from a hydride of a tetralin.'}"
+CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl,CA,1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the methyl(3-chloro-2-methylpropyl) ester of [2-(p-chlorophenyl)ethyl]sulfanyl alcohol. A fungicide used to control a range of diseases including downy mildew, blight, powdery mildew and rice blast. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a monothiocarbamic ester, a member of monochlorobenzenes, a thiocarbonyl compound and a methyl sulfide.'}"
+CC(C)=CCOc1cc(NC(=S)c2ccsc2C)ccc1Cl,CA,1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is 1,3-dimethyl-1-(2-chlorophenyl)propanethiol in which the hydrogen attached to the sulfur is replaced by a 2-(p-chlorophenyl)ethyl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a monothiocarbamic ester and a thiocarbamic ester.'}"
+CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by an ethoxy group at position 3 and by a (2-[(difluoromethyl)sulfonyl]amino-1-oxopropan-2-yl)oxy group at position 4. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of pyridines, an ether, a member of (trifluoromethyl)benzenes and a sulfonamide antibiotic.'}"
+CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of flucarbazone with ethylamine. It has a role as an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines, an organofluorine compound and a member of acetamides. It derives from a flucarbazone.'}"
+CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of pyrimidines, a sulfone and a member of (trifluoromethyl)benzenes.'}"
+COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a [2-[(difluoromethyl)sulfonyl]amino-3-(trifluoromethyl)propyl]nitrilo group and a 3-(trifluoromethyl)propanoyl group at positions 2 and 4, respectively. It is a sulfone, a secondary amino compound, a member of pyrrolidines, a sulfone and a member of (trifluoromethyl)benzenes.'}"
+CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F,CI,0,"{'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 isobutyl group, while the other has been substituted by a 2-methylbutanoyl group. An insecticide that is used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and a nematicide. It is a member of sulfamides, a tertiary carboxamide, a member of sulfamides and an organofluorine compound. It derives from a sulfamide.'}"
+CCOC(=O)C(NC(=O)CC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-carboxyethyl, ethoxycarbonyl, and trifluoromethyl groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a dicarboxylic acid monoester, an ethyl ester, a tertiary amino compound, a member of cyclopropanes and a quinolone antibiotic.'}"
+CCOC(=O)NC(C(=O)OCC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-(ethoxycarbonyl)ethyl, 2-[(methylcarbamoyl)amino]ethylamino and 2-[(ethoxycarbonyl)amino]ethyloxy groups, respectively. It is active against many Gram-positive and Gram-negative bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a dicarboxylic acid monoester, an ethyl ester, a tertiary amino compound, a dicarboxylic acid monoester and an organofluorine compound.'}"
+CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of flucarbazone with ethylamine. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a xenobiotic. It is a sulfonamide, a carbamate ester, an organofluorine compound and a tertiary carboxamide. It derives from a flucarbazone.'}"
+O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'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-nitrophenyl)-3-(trimethylazaniumyl)propyl group. It is a member of triazoles, a C-nitro compound and an aryl amine.'}"
+CC=CC=CC=CC(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of tolmetin. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-).'}
+Nc1nc(N)c2nnsc2n1,CI,0,{'generated_text': 'The molecule is a tetrazole tautomer where the proton is located on the 1st position. It is a tetrazole and a one-carbon compound. It is a tautomer of a 2H-tetrazole and a 5H-tetrazole.'}
+CCCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a propyl group. It has a role as an antidepressant and a metabolite. It is an epoxide and a cyclic ketone. It derives from a hydride of a tetralin.'}"
+C=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O,CM,1,"{'generated_text': 'The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two phenyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.'}"
+CC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O,CA,1,"{'generated_text': 'The molecule is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterobicyclic compound. It derives from an aurachin C.'}"
+CC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O,CM,1,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]decan-8-one substituted by a cyclohexyl group at position 2. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a lactam and an organic heterobicyclic compound.'}"
+CS(=O)(=O)N1CC(CCl)c2ccc(O)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is methane in which the hydrogens are replaced by a 3-chloro-2-hydroxypropyl group and a 4-(methylsulfonyl)phenyl group. It is a sulfone, a member of morpholines, an organochlorine compound and a sulfone.'}"
+CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2COS(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a sulfomethyl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a sulfone and a monocarboxylic acid amide.'}"
+CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2CCl,CI,0,"{'generated_text': 'The molecule is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methylsulfinyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.'}"
+CS(=O)(=O)N1CC(CI)c2ccc(O)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a 3-(dimethylsulfonyl)propyl group at the nitrogen atom. It is a metabolite of the herbicide morpholine. It has a role as a marine xenobiotic metabolite. It is a sulfone, a member of morpholines and an organoiodine compound.'}"
+CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1,CI,0,"{'generated_text': 'The molecule is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-furoyl substituent at position 3 as well as methyl and 3-acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a glycol and an acetate ester.'}"
+O=C1Nc2nccnc2C(=O)N2CCCC12,CI,0,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an oxo substituent at position 7. It is a pyrrolopyrimidine and a ring assembly. It derives from a 7-carboxy-7-deazaguanine.'}
+CCN(CC)CCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4,10,10a-tetrahydropyrazin-2(1H)-one substituted by a 2-(diethylamino)ethyl group at position 4 and a methyl group at position 6. 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 pyrazines, an aromatic ketone, a tertiary amino compound, a monocarboxylic acid amide and an organic heterotricyclic compound.'}"
+CCN(CC)CCn1c(=O)c2cccnc2n2c3c(=O)n(C)c(=O)n(C)c3nc12,CM,1,"{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(diethylamino)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).'}"
+CCN(CC)CCCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4-dihydropyrazin-2(1H)-one substituted by a 2-(diethylamino)ethyl group at position 4 and a (diethylamino)methyl group at position 5. 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 pyrazines, an aromatic ketone, a tertiary amino compound, a lactam and an olefinic compound.'}"
+CSc1nc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2s1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3-dihydro-2H-1-benzothiazin-5-one substituted at position 3 by a methylthiogroup, at position 3 by a nitro group and at position 4 by a methyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a benzothiazine, a C-nitro compound, an organic heterotricyclic compound and a sulfone.'}"
+CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-butyl-L-cysteine with the amino group of 2-(1,2-epoxy-1,2-dihydrothiophen-3-yl)ethanamine. It is a N-acyl-L-alpha-amino acid, a member of thiophenes and an epoxide. It derives from a N-butyl-L-cysteine.'}"
+CCCNC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a methyl ester.'}"
+CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of ethametsulfuron with the amino group of ethylamine. It is a prodrug for ethametsulfuron and is used as an anti-ulcer drug for the treatment of ulcers and hyperlipidaemia. It has a role as a prodrug, an antibacterial drug and an anticarboxylic acid amide. It is a member of thioureas, a C-nitro compound, a monocarboxylic acid amide and an ethyl ester.'}"
+CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a methyl ester.'}"
+CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is substituted by a 2-(2-ethoxyethyl)-1,3-thiazol-5-yl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of 1,3-thiazoles. It derives from an acetamide.'}"
+COc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-one carrying additional hydroxy, methoxy and vinyl substituents at positions 2, 5 and 6 respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of triazolopyrimidines, an aromatic ether, a member of phenols, an olefinic compound, a thioester and an enol ether.'}"
+O=C(O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+CC(C)CCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21,CI,0,{'generated_text': 'The molecule is an organic anion that is the conjugate base of naloxone arising from deprotonation of the enolic hydroxy group. It is a conjugate base of a naloxone.'}
+CCCc1c(O)nc2ccccc2c1O,CI,0,"{'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-ethyl-6-hydroxy-1,2,3,4-tetrahydropyrano[3,4-b]indol-1-yl group. It is a member of cyclohexanones, a tertiary amino compound and an olefinic compound.'}"
+C=CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which three of the ring hydrogens are replaced by methyl groups. It has a role as a cofactor.'}"
+O=C(NCCO)c1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a 1,2-dihydro-1,2-benzoxazole compound having a hydroxy substituent at the 2-position and a 2-hydroxyethyl substituent at the 4-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a secondary alcohol.'}"
+O=C(NCCCCl)c1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is 1,3-dihydro-2H-1,2,4-benzoxadiazin-2-one substituted by a 2-(2-chlorophenyl)ethyl group at position 4 and a hydroxy group at position 5. It is a monocarboxylic acid amide, an aromatic amide, a member of phenols and a member of monochlorobenzenes.'}"
+CN(C)CCCNC(=O)c1c(O)c2ccccc2n(C)c1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of cyclohexylpenicillin and hydrogen chloride. It has a role as an antibacterial drug, an antimicrobial agent, a central nervous system depressant, a xenobiotic and an environmental contaminant. It contains a cyclohexylpenicillin(1+).'}"
+O=c1c2cccnc2n2n1Cc1ccccc1C2,CI,0,"{'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-oxoquinazolin-2-yl groups at positions 1 and 3 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of pyridines.'}"
+O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccn3)c2c1,CM,1,"{'generated_text': ""The molecule is an organic cation that is phenoxazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.""}"
+Oc1nnnc2c1sc1ncccc12,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by morpholin-4-yl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of morpholines.'}"
+N#CC(C(=O)Nc1ccccc1)=C(N)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by cyano, cyclohexyl, and methyl groups, respectively. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, a nitrile and a member of cyclohexanones.'}"
+N#CC(C(=S)Nc1ccccc1)=C(N)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a pyrrolidin-1-yl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyrrolidines and a thiocarboxamide.'}"
+CCOC(=O)c1c(N2CCCC2)ncn(-c2ccccc2)c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a (2-thienyl)carbonyl and a (2-oxo-1,3-dihydropyridin-4-yl)methyl group at positions 2 and 4, respectively. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is used (particularly as the hydrochloride sesquihydrate) for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It is a member of pyridines, a carboxylic ester and a tertiary amino compound. It is a conjugate base of a loxoprofen(1+).'}"
+CCOC(=O)Cn1sc2ncc([N+](=O)[O-])cc2c1=O,CM,1,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of benthiavalicarb. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, a carbamate ester and an ethyl ester. It derives from a benthiavalicarb.'}"
+CC12Nc3c(Cl)cc(Cl)cc3N1C(=O)c1ccccc12,CI,0,"{'generated_text': 'The molecule is an oxazinoquinoline that is 1,3-oxazinane which is substituted by a methyl group at position 2, a 2,6-dichlorobenzyl group at position 3, and an oxo group at position 6. It is a fungicide used for the control of rice blast. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is an oxazinoquinoline, a N-acylurea, a dichlorobenzene, a cyclic ketal and a cyclic ketal.'}"
+COc1c(C(=O)O)cccc1-c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)c1OC,CI,0,"{'generated_text': 'The molecule is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-methoxyethyl)carbamoyl]amino group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-amino-4-methoxyethyl)-2,5-dimethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of morpholines, a tetrapeptide, a member of benzamides and an aromatic ether.'}"
+CCCCCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of 1-[1-(1-butylpyrrolidin-2-yl)cyclohexyl]piperidine, obtained by deprotonation of the enolic hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 1-[1-(1-butylpyrrolidin-2-yl)cyclohexyl]piperidin-2-one.'}"
+CCNC(=O)c1c(O)nc2ccccc2c1O,CI,0,"{'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 ethylamine. It has a role as a metabolite. It is a secondary alcohol, a member of phenols and an aromatic amide.'}"
+O=C(NCc1ccccc1)c1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an ethyl group at position 2 and by a hydroxy group at position 5. It is a member of 1,3-oxazoles, a tertiary alcohol and a member of phenols.'}"
+O=C(NCCc1ccccc1)c1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by a 2-hydroxy-4-(2-hydroxyethyl)phenyl group at position 5. It is a member of 1,3-oxazoles, a tertiary alcohol, a member of phenols and a secondary amino compound.'}"
+COCCNC1CCC(=O)c2[nH]c3ccccc3c21,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones in which one of the hydrogens at position 9 is substituted by a 2-(2-methoxyethyl)ethyl group. It is a member of cyclopentanones, a monomethoxybenzene and a secondary amino compound.'}"
+CN(N=C(C(=O)O)c1ccccc1)C1=NCCN1.I,CI,0,"{'generated_text': 'The molecule is an iodoamino acid that is N-methylpyrimidin-2-amine substituted by a 1-iodo-4-(methylamino)phenyl group at position 5. It is a metabolite of the herbicide iodoamino. It has a role as a marine xenobiotic metabolite. It is an iodoamino acid, a member of pyrimidines, an organoiodine compound and a N-methylpyrimidone.'}"
+COc1cc(C=NNC2=NCCN2)ccc1O.I,CI,0,{'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.'}
+CC(C)C1CC(CO)(CNc2cc(Cl)nc(N)n2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrofurans that is tetrahydrofuran substituted by a chloro group at position 5, a hydroxy group at position 1 and a 2-methylpropyl group at position 2. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite. It is a member of tetrahydrofurans, a member of guanidines, a member of phenols and a primary alcohol.'}"
+Nc1nc(Cl)c(N)c(NCC2(CO)CC(O)C2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by a 2-chloroethyl group. It has a role as a metabolite. It is a member of guanidines, a member of phenols, a primary amino compound and a member of monochlorobenzenes. It derives from an agmatine.'}"
+Nc1nc(Cl)cc(OCC2CC(O)(CO)C2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a 2-chloroethyl group. It is a member of guanidines, an organochlorine compound, a tertiary amino compound, a primary alcohol and a secondary alcohol.'}"
+CCOP(=O)(CCCC(O)CNc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)OCC,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is decane having a phosphocholine moiety attached to the primary amino part of the guanidine moiety. It has a role as an epitope and a hapten. It is a member of guanidines, an organic phosphate, a member of chlorobenzenes and a phosphoethanolamine. It derives from a decane.'}"
+O=c1ccn(CC2(CO)CCCC2)c(=O)[nH]1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid.'}
+Cc1cn(CC2(CO)CCC2)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-(hydroxymethyl)piperidine-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 4-(hydroxymethyl)piperidine-2-carboxylic acid.'}
+O=[N+]([O-])c1cccnc1NCC1(CO)CC(Cc2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-hydroxyethyl group at the 1-position as well as N-methylpiperidinium-1-yl and 3-nitropropyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It is a member of piperidines, a C-nitro compound and a primary alcohol.'}"
+Nc1nc(Cl)cc(OCC2(CO)CCCCC2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrosarcinapterins that is 1,2,3,4-tetrahydrosarcinapterin which is substituted by a 2-chloroethyl group at position 1 and by a methyl group at position 3. It is a metabolite of the drug tetrahydrosarcinapterin. It has a role as a marine xenobiotic metabolite. It is a member of tetrahydrosarcinapterins, a tertiary amino compound and an organochlorine compound.'}"
+CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(N)=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N-oxides. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a prodrug, a bronchodilator agent, a prodrug, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester and a member of phenylethanolamines. It derives from a terbutaline.'}"
+CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(N)=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the mono-N-tert-butyl ester of 2-[(2-hydroxy-1-oxo-1,3-dihydrofuran-2-yl)amino]ethylmethylcarbamic acid. A fungicide having strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of furans, a tertiary alcohol, a secondary alcohol and a carbamate fungicide.'}"
+NC(=O)C(N)Cc1ccc(O)cn1,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropan-1-ol. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid amide, a primary amino compound, a secondary alcohol and a pyrrolecarboxamide.'}"
+NC(Cc1ccc(O)cn1)C(=O)O,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid that is the N-hydroxy derivative of 4-hydroxypiperidine. It has a role as a metabolite. It is a monocarboxylic acid and a N-hydroxy-alpha-amino-acid. It derives from a piperidine.'}
+CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is terbutaline in which the pro-R hydrogen at position 2 is substituted by a hydroxy group, while the N-acyl group is substituted by a 3-hydroxy-2-methylpropanoyl group. It is a secondary alcohol, a dicarboxylic acid monoester, a hydroxy monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a terbutaline.'}"
+NC(Cc1ccc(O)cn1)C(=O)NC(C(=O)O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a urea that is the N-carbamoyl derivative of sarcosine. An orphan drug used to treat a deficiency in the enzyme N-acetylglycine synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acylurea and a dicarboxylic acid monoamide. It derives from a sarcosine.'}"
+CC(NC(=O)C(N)Cc1ccc(O)cn1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxy-2-oxopropyl group. It is a pyrrolecarboxylic acid, a secondary alcohol, a hydroxyaldehyde and a primary amino compound.'}"
+N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a 2,4-dihydroxybenzoyl group and at the 4-position by a 6-carboxypentyl group. It is a nitrile, a member of resorcinols and a monocarboxylic acid amide. It derives from a 2,4-dihydroxybenzoic acid.'}"
+N#CC(=Cc1cc(O)c(O)c(I)c1)C(=O)NCCCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a 4-[(2-iodo-4-hydroxyphenyl)methyl]butyl group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of pyrans, a nitrile, an organoiodine compound, a tertiary alcohol and a monocarboxylic acid amide. It derives from a succinimide.'}"
+O=[N+]([O-])c1cc([N+](=O)[O-])c(-[c-]2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2=O)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of 1,3,4,5,7,8-hexahydro-8-(metheno)-naphthalene-2,7-disulfonic acid with one equivalent of nitric acid. The chain length (n) of this polyazo compound is variable and can be linear or branched. It has a role as a histological dye and a fluorochrome. It is an organic nitrate salt and an organochlorine compound. It contains a 1,3,4,5,7,8-hexahydro-8-(metheno)-naphthalene-2,7-disulfonate.'}"
+O=S(Nc1ccccc1)c1ccccc1Oc1ccccc1,CI,0,{'generated_text': 'The molecule is an indole molecular entity consisting of a pyrrolidine core with amino substituents at positions 2 and 3. It is a sulfone and an indole alkaloid.'}
+N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1cccs1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by a 2-(2,4-dihydroxy-6-methyl-1,3-oxazol-5-yl)phenyl group at position 2 and by a trifluoromethyl group at position 5. It is a fungicide used for the control of rice blast. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of 1,3-oxazoles, a member of resorcinols, a member of 1,3-oxazoles and an organofluorine compound.'}"
+N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-hydroxy-4-methyl-1,3-dioxo-2,5-dihydropyrimidin-4-yl groups at positions 4 and 6 respectively. It is a phosphorodiamide and a nitrile.'}"
+CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dioxo-4-(propan-2-yl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-acetoxy-2-oxoethyl)nitrilo groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a GABA-gated chloride channel antagonist. It is a member of acetamides, a nitrile, an aryl sulfide, an aromatic ether, a pyrazole insecticide, a member of acetamides and an organofluorine compound.'}"
+CC(=O)OCC1OC(N2C(S)=C(C#N)C(c3ccco3)C(C(C)=O)=C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CM,1,"{'generated_text': 'The molecule is a thioester that is the 1-acetoxyethyl ester of cloransulam. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has a role as a herbicide safener and an agrochemical. It is an acetate ester, an organosulfur heterocyclic compound, a thioester and a methyl ester. It derives from a cloransulam.'}"
+COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(C)=C2C(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing additional cyano and 4-methoxyphenyl substituents at positions 4 and 5 respectively. It is a nitrile, a member of phenols, an aromatic ether, a thiazolidinone and a nitrile. It derives from a hydride of a 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one.'}"
+CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyrimidine substituted by a 4-(acetoxycarbonyl)-2-oxoethyl group at position 3, a thiocarbonyl group at position 1 and a 1-[(carboxymethyl)oxy]ethoxy group at position 2. It is a thienopyrimidine, an acetate ester, an organic sulfide, a tertiary amino compound, a thienopyrimidine and a thienopyrimidine.'}"
+CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolothiazine that is 1,7-dihydropyrazolo[3,4-b][1,3]thiazine substituted by a 5-(acetoxymethyl)-2-oxo-2,5-dihydrofuran-3-yl group at position 4 and by a (2-acetoxy-6-methyl-1,2,4-triazin-3-yl)ethyl group at position 3. It is a metabolite of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It has a role as a venom, an antimicrobial agent and an antineoplastic agent. It is a pyrazolothiazine, a member of acetamides, a nitrile, an acetate ester and an aromatic ketone.'}"
+N#Cc1cc2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-(hydroxymethyl)-2-oxo-1,3-dihydro-2H-isoindol-2-yl group. It is an azabicycloalkane, a member of ureas, an organosulfur compound and a pyrrolopyrazine.'}"
+CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3sccc32)C(Br)C1OC(C)=O,CI,0,{'generated_text': 'The molecule is the anion formed by removal of a proton from the carboxylic acid group of cefotetan. It is a conjugate base of a cefotetan.'}
+CC#[N+][Rh+2]1234[O+]=C5N(C(=O)Cc6ccccc6)CC(C(=O)OC)[NH+]5[Rh+2]1([N+]#CC)([O+]=C1N(C(=O)Cc5ccccc5)CC(C(=O)OC)[NH+]12)([O+]=C1N(C(=O)Cc2ccccc2)CC(C(=O)OC)[NH+]13)[NH+]1C(=[O+]4)N(C(=O)Cc2ccccc2)CC1C(=O)OC,CM,1,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of oxidized Cypridina luciferin arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxidized Cypridina luciferin.'}
+COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is 2,5-dioxo-1,2,5,6-tetrahydropyrrolo[3,4-c]pyridine in which the hydrogen at position 3 is substituted by a methoxycarbonyl group. It is a pyrrolopyridine and a methyl ester.'}"
+CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of N-(2,6-difluorobenzyl)-2-(trifluoromethyl)ethanolamine. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a member of piperidines, an organofluorine compound and a carbamate fungicide.'}"
+CNC(N=C1N(C)C(C)(C)P(=O)(O)N1C)NC,CI,0,{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a 2-(dimethylamino)ethyl group. It is a phosphonic acid and a secondary amino compound. It derives from a phosphonic acid.'}
+CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC(=N)N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphoramidates that is ethyl diethylphosphoramidate in which the hydrogen attached to the phosphoramidite is replaced by a 2,3,5,6-tetrafluoro-4-(1,1,2,2-tetrafluoroethoxy)-3-methylbutyl group. It is a phosphoramidate ester, a member of phosphoramidates and an organofluorine compound.'}"
+C=C1C(=O)OC2CC3(COC(C)=O)C=COC=C(COC(=O)C(C)C)C3CC12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1 and a 3,4-dimethyl-1,2-oxazol-5-yl group at position 3. It is an acetate ester, an ethyl ester, a member of isoxazoles and a member of cyclopropanes.'}"
+C=C1C(=O)OC2CC(C=O)=CC3OC3C(COC(=O)C(C)C)=CCC12,CI,0,"{'generated_text': 'The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.'}"
+COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)c3ccccc3c(=O)n21,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the carboxy group of oxalic acid with the hydroxy group of the adjacent hydroxy group of 1,3-dihydro-2H-pyran-2-one. It is an acetal, a cyclic acetal, an organic heterotricyclic compound, an oxacycle and a pyranobenzodioxin. It derives from a 1,3-dihydro-2H-pyran-2-one.'}"
+CCCCCCCCCCCCCCCCNc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,5-diiminomorpholine-3,6-dione substituted at position 4 by a tetradecyl group. The configuration at positions 2 and 5 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines, a tertiary amino compound, a tertiary alcohol and a morpholine fungicide.'}"
+CC(CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)[Si](C)(C)C,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2,2-dimethylpropyl)piperidine-4-carboxylic acid with the amino group of 5-(tert-butylimino)-2-methylpropan-1-ol. It is a member of piperidines, a sulfoxide, a monocarboxylic acid amide, an organosilicon compound and an olefinic compound.'}"
+CC(=O)N1CC[N+](C)(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.[I-],CI,0,{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a 3-(dimethylaminopropyl) group at the N-10 position and a methyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a tertiary amine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}
+CC(C)(C)c1ccc(O)c(C(O)c2ccccn2)c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a hydroxy group and at positions 2, 3, and 4 by methyl, tert-butyl, and hydroxy groups respectively. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone.'}"
+Cc1cccc(C(O)c2ccccn2)c1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 1-phenylcyclohexane carrying three hydroxy substituents at positions 1, 2 and 4. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic and a neurotoxin. It is a cyclic ketone and a secondary alcohol.'}"
+Cc1cccc(C(O)c2ccncc2)c1O,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a hydroxy group. It is a cyclic ketone and an enone.'}
+CC(NNC(=O)c1ccncc1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridazines that is pyridazin-1(2H)-one substituted by a methyl group at position 6 and a (2-methylpropyl)nitrilo group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.'}"
+CC(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(N)=O,CI,0,"{'generated_text': 'The molecule is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a hepatitis C protease inhibitor, a peptidomimetic and an antiviral drug. It is a tripeptide and a member of ureas.'}"
+CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Zn-4]314([n+]3ccccc3-2)[n+]2ccccc2-c2cc(SC)cc([n+]21)-c1cccc[n+]14.[O-][Cl+3]([O-])([O-])[O-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.'}
+CC(c1ccccc1F)=[N+]1[N-]C(SCc2ccccc2)=[S+][Pd-2]12[S+]=C(SCc1ccccc1)[N-][N+]2=C(C)c1ccccc1F,CI,0,{'generated_text': 'The molecule is a thio(triphenyl)phosphonium compound having a trifluoromethyl subsitituent at the 2-position. It has a role as a fluorochrome. It is a thio(triphenyl)phosphonium and a member of (trifluoromethyl)benzenes.'}
+CC(c1ccccc1F)=[N+]1[N-]C(N)=[S+][Pt-2]12[S+]=C(N)[N-][N+]2=C(C)c1ccccc1F,CI,0,"{'generated_text': ""The molecule is a sulfonium compound that is the 15-sulfonaphthalene derivative of methyl (1,1'-biphenyl-4,4'-diyl)bis(diazonium). It has a role as a fluorochrome. It is a sulfonium compound and an organic cation.""}"
+O=C(O)C=CC(=O)O.[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)CC1,CI,0,"{'generated_text': ""The molecule is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).""}"
+N#Cc1nc(-c2cccs2)oc1N,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a thioxo group at position 5. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of 1,3-oxazoles, a gamma-lactone and an aromatic amine.'}"
+O=C(O)c1ccccc1CC1Cc2ccc3c(c2C1=O)CCC3,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyclohexyl group at position 3, a hydroxy group at position 1 and an oxo group at position 6. It has a role as an anti-inflammatory agent. It is a cyclic ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+COC(=O)c1cc2c(c3c1CC(Cc1ccccc1)C3=O)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is valinamide in which one of the hydrogens attached to the carbon bearing the allylic hydroxy group has been replaced by a methoxy group. It has a role as a bacterial metabolite. It is a member of cyclopropanes, a monocarboxylic acid amide, an aromatic ether and a member of phenols. It derives from a valinamide.'}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine-3,7-dione carrying two additional guanidino substituents at positions 4 and 7. It is a pyrrolopyridine, a sulfonamide and a pyrrolopyridine.'}"
+N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine which is substituted by a 4-[(2-aminoethyl)sulfonyl]phenylnitrilo group and a cyclopropyl group at positions 4 and 5, respectively. It is an active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an orphan drug, a platelet aggregation inhibitor, an antihypertensive agent and a drug metabolite. It is a member of pyrazolidines, a sulfonamide, a member of cyclopropanes and a tertiary amino compound.'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is naloxone in which the oxo group is replaced by a [(1,3-dioxolan-2-yl)amino]methyl group. Used (as its hydrate) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of azetidines, a lactam, an organic heteropentacyclic compound, a member of cyclopropanes and a sulfonamide. It derives from a naloxone.'}"
+N=C(N)NS(=O)(=O)c1ccc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolo[2,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-amino-2-oxoethyl group at the 5-position. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrrolopyrimidine and a sulfonamide.'}"
+NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc23)cc1,CI,0,"{'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 (1-methylpyrazol-4-yl)phenyl, 4,5-dihydro-1H-pyrazol-1-yl, and methylsulfonyl groups, respectively. It is a sulfone, a member of pyrazoles, a sulfonamide, a member of pyrazoles and a sulfonamide antibiotic.'}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(NNc4ccc(C(=O)O)cc4)c4ccccc4nc23)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 5-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid which is substituted at position 1 by a methyl group and at position 6 by a p-carboxybenzylidene group. It is an inhibitor of various glutamine-utilising enzymes. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and an antihypertensive agent. It is a pyrazolopyridine, a member of benzamides, a D-alanine derivative, a monocarboxylic acid and a sulfonamide antibiotic.'}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(NNc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by (5-carboxy-4-chloro-1H-indol-3-yl)amino and sulfo groups respectively. It is an inhibitor of various glutamine-utilising enzymes. It has a role as a bacterial metabolite, an analgesic, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and an antibacterial agent. It is a member of pyrazines, a member of indoles, an organosulfonic acid and a sulfonamide.'}"
+CSc1nnc(SCc2nn3c(=O)cc(C)nc3s2)s1,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a methylsulfanyl group at position 3 and an ethyl group at position 6. It is a metabolite of the agrochemical metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of triazoles and a triazolothiadiazole.'}"
+CC1=NN2C(=N)C(=Cc3ccco3)C(=O)N=C2S1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing a methyl substituent at position 3 and a 2-furyl group at position 5. It has a role as a metabolite. It is a pyrazolopyrazole and a furopyrazole.'}"
+N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a 2,4-dihydroxybenzoyl group. It is a nitrile, a beta-hydroxy ketone and a member of guanidines. It derives from a 2,4-dihydroxybenzoic acid.'}"
+CCC1(O[N+](=O)[O-])CN([N+](=O)[O-])C1,CI,0,{'generated_text': 'The molecule is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.'}
+c1ccc(CNC23C4C5CC6C7C5C2C7C(NCc2ccccc2)(C64)N3Cc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is an alkaloid that is the N-methyl derivative of ergoline. It is an alkaloid and a tertiary amino compound. It derives from a hydride of an ergoline.'}
+O=C1OC(c2ccccc2)(c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the methyl ester of (1,2,4,4-tetrahydro-5,6,7,8-tetrahydro-1H-cyclopropa[e]azulene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic antagonist and an antiparkinson drug. It is a cyclopropanecarboxylate ester and a member of cyclopropanes. It derives from an aspirone.'}"
+Cc1ccc(C2CC(=O)CC(c3ccc(C)cc3)C23C(=O)c2ccccc2C3=O)cc1,CI,0,"{'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 isopropenyl group at position 2 (the (2R,5S)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.'}"
+COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)c2ccccc2C3=O)cc1,CI,0,"{'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 cyclohexanones, an aromatic ether and a cyclic ketone.'}"
+OC1CC(c2ccccc2)C2(C(O)c3ccccc3C2O)C(c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 10, a methyl group at position 2 and a prenyl group at position 3. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols and a cyclic ketone.'}"
+COc1ccc(Nc2cc(O)nc(O)n2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a methoxy group at position 6. It has a role as a human xenobiotic metabolite. It is an aromatic ether, a pyrimidine N-oxide and a hydroxypyrimidine.'}"
+CC1(C)CCCC2CC2CCC(C)(C)C1=O,CI,0,{'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.'}
+CC1(C)CCCCCCCCCC2CC2CCC(C)(C)C1=O,CI,0,{'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.'}
+O=C(NCC(F)([N+](=O)[O-])[N+](=O)[O-])N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a pentanitroum salt that is the tetrakis(N-oxide) of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-).'}
+NC(=O)SCC(=O)NNc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monothiocarbamic ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a trimethylsulfanyl 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 hydrazone, a monothiocarbamic ester and an aryl sulfide.'}"
+[O-][n+]1ccccc1SSc1cccc[n+]1[O-],CI,0,{'generated_text': 'The molecule is a organic disulfide that results from the formal oxidative dimerisation of 2-sulfanylcyclohexanecarboxylic acid. It is an organic disulfide and a member of sulfamate oxoanion.'}
+COc1cccc(SSc2cccc(OC)c2OC)c1OC,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(2-methoxyphenyl)ethanethiol. It is an organic disulfide and a member of (2-methoxyphenyl)ethanes.'}
+Nc1c(SSc2ccc3ccccc3c2N)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).'}"
+Cc1cc(SSc2cc(C)c3ccccc3n2)nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).'}"
+c1ccc(-c2ccccc2SSc2ccccc2-c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 4-tert-butylcyclohexane-2-thiol. It has a role as a human metabolite.'}
+O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NC(=O)Nc1ccc(F)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of NSC 23766. It is an organic disulfide, a member of ureas, a member of imidazoles, a carbamate ester, a trifluoroacetamide and a secondary carboxamide. It derives from a NSC 23766.'}"
+CCCCn1c(N)c(N=O)c(=O)n(CCCC)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine.'}"
+O=c1cc(-c2ccccc2)oc2ccc(Oc3nnnn3-c3ccccc3)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted at position 2 by a 1-phenylcyclohexyl group and at position 3 by a pyridin-4-yl group. It is a member of oxolanes, a member of pyridines, a member of cyclohexanols and a tertiary amino compound.'}"
+C=CCC1(OCc2ccccc2)C(=O)C(=O)OC1C1COC(C)(C)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a hydroxy group at position 6 and a pent-3-en-1-yl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and a member of phenols. It derives from a 3,4-dihydroisocoumarin.'}"
+COc1cc(CNNC(N)=S)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is 1,3,4-thiadiazole substituted at positions 2 and 5 by methoxy groups. It has a role as an anticonvulsant, a neuroprotective agent and a drug allergen. It is a member of dithiocarbamic acids, a member of methoxybenzenes and a hydracid. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+CCOc1c(OC)cc(CNNc2nccs2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a 2-(ethoxymethyl)-1,3,4-thiadiazol-2-yl group. A fungicide used for the control of soil fungi, nematodes, filamentous fungi and bacterial diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of hydrazines, an organosulfur compound and a tertiary amino compound. It derives from a hydrazine.'}"
+COc1ccc(OC)c(-c2cn3c(n2)sc2ccccc23)c1,CI,0,"{'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-(2-methoxyphenyl)-3-(2-methoxyphenyl)propyl group. It is a member of triazoles, a member of benzenes and an aromatic ether.'}"
+COc1cc(C)cc2c(-c3c(OC(C)=O)cc(OC(C)=O)c4c3CC(C)N(C(C)=O)C4C)cc(-c3cc(-c4c(OC(C)=O)cc(OC(C)=O)c5c4CC(C)N(C(C)=O)C5C)c4cc(C)cc(OC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a cyclodepsipeptide isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a cyclodepsipeptide, a member of phenols, an aromatic ether and a tertiary alcohol.'}"
+C=C(CC1CCCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.'}
+CCOC(=O)C1CCC(=O)N1C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione substituted by an ethoxycarbonyl group at position 3 and by a methyl group at position 5. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a pyrrolidinone and a methyl ester.'}"
+CC(=O)Oc1cc(C)c(OC(C)=O)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is the acetate ester of cycloartenol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a diterpenoid, an acetate ester and a cyclic terpene ketone. It derives from a cycloartenol.'}"
+CCC1CCC2C(CCC3(C)C(O[N+](=O)[O-])CCC23)C1C(C)=O,CI,0,{'generated_text': 'The molecule is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.'}
+CCc1n[nH]c(=O)n1-c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethyl ether. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a member of 1,3-dihydroimidazole-2-thiones and a monocarboxylic acid amide.'}"
+CN1C(=O)CC2CCC(=O)N2c2cccnc21,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 1,2,3,5,6-hexahydropyrrolo[1,2-a]pyrazine with oxo groups at positions 4 and 7. It has a role as a metabolite. It is a pyrrolopyrazine and a cyclic ketone.'}"
+CC(=O)OCC1OC(n2c(-c3cccs3)c3c(c(C#N)c2=S)-c2ccccc2CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyrimidine substituted by a 2-[(carboxymethoxy)carbonyl]-3,5-dimethyltetrahydrofuran-2-yl group at position 2. It is a thienopyrimidine, an acetate ester, a thienopyrimidine and a member of ureas.'}"
+CC(=O)OCC1OC(n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2-(2,4-dichlorophenyl)ethyl hydrogen carbonate and the hydroxy group of 4-hydroxy-2-(hydroxymethyl)-5-methyl-2-(propan-2-yl)-1,3-benzothiazol-2-amine. It is a carboxylic ester, a member of benzothiazoles, an ether and a nitrile.'}"
+COc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+O=C1C=CCC(C=CCC(O)CC(O)C=Cc2ccccc2)O1,CI,0,{'generated_text': 'The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.'}
+COc1nn(Cc2ccccn2)c2ccc([N+](=O)[O-])cc12,CI,0,"{'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 morpholin-4-yl, methyl and 3-nitrophenyl groups, respectively. It is an active metabolite of sapropterin. It has a role as an antifungal agent and a fungal metabolite. It is a member of morpholines, a member of pyrazoles, a C-nitro compound and a tertiary amino compound.'}"
+Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1F,CI,0,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(5-fluoroindol-3-yl)ethyl group at position 5. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, an antispasmodic drug and a GABAA receptor agonist. It is a 1,4-benzodiazepinone, an organofluorine compound and a member of piperidines.'}"
+CN(CC(=O)Nc1ccccc1C(=O)O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is N-methylisophthalamide in which the hydrogen attached to the nitrogen is replaced by a cyclohexyl group. It has a role as an antiemetic, a sedative, a TRPV1 agonist, a nicotinic acetylcholine receptor agonist and a drug allergen. It is a member of cyclohexanones and a dicarboxylic acid monoamide. It derives from an isophthalamide and a cyclohexanecarboxylic acid.'}"
+CCOc1ccc2nc3nc(O)nc(C)c3c(NCCCN(CC)CC)c2c1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyranoindolizinoquinolines that is 9H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline substituted by a 3-(diethylamino)propyl group at position 4 and a methoxy group at position 7. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an ether, a pyranoindolizinoquinoline, a tertiary amino compound, a secondary amino compound and a member of guanidines.""}"
+CC1(C)C=C(S(=O)(=O)c2ccccc2)Oc2ccccc2O1,CI,0,"{'generated_text': ""The molecule is a sulfone resulting from the oxidation of the sulfur atom of 4,4'-dimethyl-5-[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)oxy]-6-methylchromane. It is a sulfone, an aromatic ether, a member of phenols and a cyclic ketone.""}"
+C[Si](C)(C)C1=C([Si](C)(C)C)C(Cl)(Cl)C1=O,CI,0,{'generated_text': 'The molecule is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant.'}
+CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CC3C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has a role as a second generation antipsychotic, a dopamine agonist and a serotonergic antagonist. It contains a cariprazine(1+).'}"
+Oc1nnc(NCCc2ccccc2)c2nnn(Cc3ccccc3)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a (2-methylphenyl)(1H-pyrazol-1-yl)methyl group at position 5. It is a member of pyridines, a hydrazone and a pyridazinone.'}"
+O=C(NCCn1ccnn1)Nc1ccccc1,CI,0,"{'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.'}"
+C=CN(C=C)C(=O)Cn1cc(-c2ccccc2)nn1,CI,0,"{'generated_text': 'The molecule is an amino acid amide resulting from the formal condensation of the carboxy group of 4-amino-2-methylpyridine-3-carboxylic acid with the amino group of pyridine. It is an amino acid amide, a member of pyridines and a monocarboxylic acid amide.'}"
+COCCOC(=O)NCn1cc(-c2ccccc2)nn1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.'}"
+O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine which is substituted at position 2 by a cyclohexyl group and at position 5 by a methyl group. A fungicide used to control 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 pyrrolopyrimidine, a tertiary amino compound, a carbohydrazide and an olefinic compound.'}"
+Cc1c(CN)c(C)c(CN)c(C)c1CN.Cl,CI,0,"{'generated_text': ""The molecule is a hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexyl)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a rosanilin(1+).""}"
+C=CCCC1(O)C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O,CI,0,"{'generated_text': 'The molecule is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.'}"
+CNc1nc(S)nc2sc3c(c12)CCCC3,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a methyl group at position 3 and a thio group at position 6. 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 triazolothiadiazole and a member of thiadiazoles.'}"
+Sc1nc(Nc2ccccc2)c2c3c(sc2n1)CCCC3,CI,0,"{'generated_text': 'The molecule is a pyrazolothiadiazole that is 1,2,3,4-tetrahydropyrazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by pyridin-4-yl and methyl groups, respectively. It has a role as a TRP channel blocker. It is a pyrazolothiadiazole and a member of pyridines.'}"
+O=C1NC(=S)NC1=Cc1ccc(Sc2ccccc2C(=O)O)s1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted at positions 4 and 5 by hydroxy and (2-carboxyethyl)sulfanyl groups, respectively. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.'}"
+COC(=O)c1cncc2c1CC1C3(C(=O)OC)C=NC(C4C(CO)=CCC43)C21C,CI,0,"{'generated_text': 'The molecule is an acetate ester, a member of quinolines, a methyl ester and a cyclopropanecarboxylate ester. It has a role as a metabolite.'}"
+CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a methanesulfonate salt obtained by reaction of equimolar amounts of tetrindole and methanesulfonic acid. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The main active metabolite of dopaminergic drugs given in the management of parkinsonism. It has a role as an antiemetic and a dopaminergic antagonist. It contains a tetrindole(1+).'}"
+CCOC(=O)CCCc1cc(O)c2c(C)c3[nH]c4ccc(Cl)cc4c3c(C)c2n1.CS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a methanesulfonate salt obtained by reaction of equimolar amounts of tetrindole and methanesulfonic acid. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains a tetrindole(1+).'}"
+CCOC(=O)CCc1c(C)nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c1O,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a 2-(2-oxopropyl)-3,6,9-trimethyldodecahydro-2H-pyran ring fused across positions 10a and 12a. It is isolated from the Fijian red alga Callophycus serratus and exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a bridged compound, a tertiary alcohol, a cyclic ether and a secondary alcohol.'}"
+O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4,10,10a-hexahydroacridine substituted by nitro groups at positions 1, 2, 4 and 10 respectively. It is a member of acridines and a C-nitro compound.'}"
+CC1(C)OCC(COC(=O)C=[N+]=[N-])O1,CI,0,"{'generated_text': 'The molecule is a 2-nitropropanol in which the nitroso group is attached to a 2-(2,4-dimethylphenoxy)ethyl group. It is a 2-hydroxypropanol, a C-nitro compound and an ethyl ester.'}"
+O=C1CC23CC4CC(CC(C4)C2O1)C3,CI,0,"{'generated_text': 'The molecule is a steroid lactone that is 17-hydroxyestra-1,3,5(10)-triene substituted by a cyclopropyl group at position 3. It has a role as a metabolite. It is a steroid lactone and a member of cyclopropanes.'}"
+[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCN1CCN(Cc2ccc(C(=O)c3ccc(CSCC(N)C(=O)O)cc3)cc2)CC1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[2-(1H-indol-3-yl)ethyl]aminoethane-1-thiol. It is an organic disulfide, a member of pyrroles, a member of indoles, a tertiary amino compound and a sulfur-containing amino acid.'}"
+CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted by a methoxycarbonyl group at position 2 and an ethoxycarbonyl group at position 3 respectively. It has a role as a metabolite. It is a cyclohexanone, a diester and a methyl ester.'}"
+C=CCOc1ccc(C2C(C(=O)OCC)C(=O)CC(C)(O)C2C(=O)OCC)cc1OC,CI,0,"{'generated_text': 'The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-methoxyethyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.'}"
+CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 3, a propan-2-ylidene group at position 2 and a methoxycarbonyl group at position 5. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a cyclic ketone, an ethyl ester and a member of phenols.'}"
+COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(N(C)C)cc1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of terephthalic acid with methanol. It is a methyl ester and a member of terephthalates. It derives from a terephthalic acid.'}
+CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(N(C)C)cc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-2-[(dimethylamino)(oxo)acetyl]cyclohexanecarboxylic acid with ethanol. It has a role as a proherbicide. It is a member of cyclohexanones, a tertiary amino compound, an ethyl ester and a tertiary alpha-hydroxy ketone.'}"
+COC(=O)n1c(C)c(C=O)c2ccc(OC)cc21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-methoxy-3-oxocyclohexane-1-carboxylic acid)ethyl]sulfanylmethyl)phenyl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an enol ether, a member of cyclohexanones, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+COC(=O)c1c[nH]c2c1-c1cc(C(=O)OCc3ccccc3)n(S(=O)(=O)c3ccc(C)cc3)c1C(=O)C2=O,CI,0,"{'generated_text': 'The molecule is a benzoate ester that is the methyl ester of alansulfonic acid. It is a benzoate ester, a sulfonic acid ester and an alanine derivative. It derives from an alansulfonic acid.'}"
+Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 2,4-dicyano-2-methylbuta-1,3-dien-1-yl group at position 2. It is a nitrile and a member of pyridines. It derives from a hexanenitrile.'}"
+Cc1ccc(S(=O)(=O)n2cc(C=O)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3C=O)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 1,3-dioxo-1,3,4-triazin-2-yl group, while the 5-pro-S-hydrogen is substituted by a 4,6-dioxocyclohexyl group. It is an inhibitor of BRAF and other kinases. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a sulfone, a member of 1,3-oxolanes and a pyrrolidin-2-one.'}"
+CC(C)[Si](OC1=C(c2ccccc2)C(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)CCC1)(C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is a spiro compound that is 1-oxa-7-azaspiro[4.5]decan-2-one carrying additional tert-butyl and 1-hydroxy-2-methylpropyl substituents at positions 4 and 8 respectively. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a lactam, an olefinic compound, a spiro compound and a tertiary alcohol.'}"
+O=C(O)C(NCc1ccccc1)C(NCc1ccccc1)C(=O)O,CI,0,{'generated_text': 'The molecule is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).'}
+N#CCCC(C=O)(CCC#N)CCC#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-cyanophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a nitrile.'}"
+c1ccc(C2=NCCc3cc4c(cc32)OCO4)cc1,CI,0,"{'generated_text': 'The molecule is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a methyl substituent at position 2. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of phenols.'}"
+N#Cc1nsnc1-c1nc(-c2nsnc2C#N)nc(-c2nsnc2C#N)n1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyantraniliprole in which the hydrogens at positions 1, 4, and 5 are replaced by a methyl, cyano, amino, and oxo groups, respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a nitrile, a member of pyridines, a nitrile and a primary amino compound. It derives from a cyantraniliprole.'}"
+CC(C)(C)c1cc(C2COC(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CO2)cc(C(C)(C)C)c1O,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a hydroxy group at position 8, a 3-hydroxy-3-methylbutyl group at position 4 and a 2-methylbut-3-en-2-yl group at position 1. Isolated from the culture broth of Penicillium citrinum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of phenols, a epoxide and a tertiary alcohol.'}"
+CC1=C(C2=C(C)C(=O)C(=O)c3cc(C)ccc32)c2ccc(C)cc2C(=O)C1=O,CI,0,"{'generated_text': 'The molecule is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.'}"
+CCOC(=O)C1=C(C)NC(c2ccco2)=C(C#N)C1c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-(p-nitrophenyl)phenyl and cyano groups, respectively. It is a nitrile, a member of pyrroles and a C-nitro compound. It derives from an acetonitrile.'}"
+CN(C(=O)C12C3C4C1C1C2C3C41C(=O)O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 8 and a tert-butyl group at position 11. It is a member of azetidinecarboxylic acids, an organic heterotetracyclic compound and a tert-butylcarboxylic acid.'}"
+CC(C)N(C)C(=O)C12C3C4C1C1C2C3C41C#N,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]isoquinoline which is substituted by a cyano group at position 1 and by an isopropyl group at position 3. It is a nitrile, a bridged compound, an organic heterotetracyclic compound and a tertiary carboxamide.'}"
+CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)C,CI,0,{'generated_text': 'The molecule is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a dermatan.'}
+O=C(O)C12C3C4C1C1C2C3C41C(=O)O,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a carboxy group at position 3. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.'}"
+COC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)CC(=O)O,CI,0,"{'generated_text': 'The molecule is an N-acylglycine that is the N-carbamoyl derivative of glycine. It has a role as a metabolite. It is a N-acylglycine, a member of cyclopropanes and a methyl ester. It derives from a glycine and a N-carbamoylglycine.'}"
+CC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41NC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is an acetate ester, a member of cyclopropanes and a tertiary amino compound. It has a role as an antihypertensive agent and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.'}"
+CC(C)N(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an alpha-acetyl group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heteropentacyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+COC(=O)C12C3C4(C(=O)OC)C1C1(C(=O)OC)C2C3(C(=O)OC)C41C(=O)N(C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is methyl ester of cyclodopa. It has a role as a metabolite. It is an organic heteropentacyclic compound, a methyl ester, an enone, an oxacycle and a cyclic terpene ketone. It derives from a cyclodopa.'}"
+CC(C)N(C(=O)C12C3(C(=O)OC(C)(C)C)C4C5(C#N)C3C1(C(=O)OC(C)(C)C)C5C42C(=O)OC(C)(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by an isopropyl group at position 8, and by an N-(tert-butoxycarbonyl)amino group at position 3. It has a role as a plant metabolite. It is an alkaloid, a carboxylic ester, a cyclic ether, a cyclic ketone, an alkaloid ester and a bridged compound. It derives from a hydride of an ent-pimara-9(11),15-diene.'}"
+CN(C(=O)C12C3C4(C(=O)O)C1(C(=O)N(C)C(C)(C)C)C1C2(C(=O)O)C3(C(=O)N(C)C(C)(C)C)C14C(=O)N(C)C(C)(C)C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an azetidinecarboxylic acid that is azetidine-7-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and tert-butyl groups at positions 3 and 8, respectively, of the azetidine ring. It is a member of acetamides, a N-acylpiperazine, a tertiary carboxamide, a tertiary carboxamide, a member of ureas and a tertiary carboxamide.'}"
+O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(On3nnc4ccccc43)N3CCCCC3)O2)cc1F,CI,0,"{'generated_text': 'The molecule is an organic phosphoramidate obtained by formal condensation of the phosphate group of 5-fluoro-N-2-[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino-3-hydroxy-1,4-dioxotricyclo[3.3.1.0(2,4)]nonane with the amino group of 2,3-diamino-6-(morpholin-4-yl)methyl-2-oxotricyclo[3.3.1.0(2,4)]nonanecarboxamide. It has a role as a P450 inhibitor. It is an organic phosphoramidate, a member of morpholines, an organofluorine compound, a tertiary amino compound, a secondary amino compound and a member of 1,4-oxotricyclopropanes.'}"
+Cc1c2c(Cl)c3c(c(Cl)c2c(C)c2c(Cl)c4c(c(Cl)c12)C(c1ccccc1)(c1ccccc1)C4(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)C3(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclolanine-based polycyclic arene antibiotic which displays strong and broad-spectrum in vitro activity against both gram-positive and gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a cyclolanine-based polycyclic arene, an organochlorine compound and a member of oxolanes.'}"
+O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1nc(-c2ccc3c(c2)CCCC3)cs1,CM,1,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-thioxanthene. It has a role as an Arabidopsis thaliana metabolite. It is an organic disulfide and a member of thioxanthenes. It derives from a 2-thioxanthene.'}
+Cc1cc(CN(Cc2ccccc2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of nintedanib and hydrogen chloride. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It contains a nintedanib(1+).'}
+Cc1cc(O)nc2cc(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc12,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the bis-(N-1-[(2,4-dioxoimidazolidin-1-yl)carbonyl]aminoethyl) ester of N-(2,4-dioxoimidazolidin-1-yl)ethanimidoylbenzamide. A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as an antifungal agrochemical. It is a carbamate ester, a dicarboximide, a carbamate fungicide and a quinone outside inhibitor. It derives from a N-(2,4-dioxoimidazolidin-1-yl)ethanimidoylbenzamide.'}"
+O=c1ccn(C2CC2CO)c(=O)[nH]1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.'}
+CCc1ccc(C=CC(=O)C2CN(CC)CCC2(O)C=Cc2ccc(CC)cc2)cc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of tilorone and hydrogen chloride. A synthetic anti-fungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an antifungal drug. It contains a tilorone(1+).'}"
+CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)O)O2)c(=O)n1,CA,1,{'generated_text': 'The molecule is a phosphosphingolipid that is the sphinganine derivative of hexadecasphinganine. It derives from a hexadecasphinganine. It is a conjugate acid of a hexadecasphinganine 1-phosphate(1-).'}
+CCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(CO)O2)c(=O)n1,CA,1,{'generated_text': 'The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of AMP-Kdo2-lipid A; major species at pH 7.3. It is a conjugate base of an adenosine phosphate.'}
+COC(=O)OCC1C=CC(n2cnc3c(Cl)ncnc32)CC1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-chloro-3-fluoropyridin-2-yl)ethyl]aminooxy)methyl]methoxycarbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyridines, a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+NC(=O)CCN(CCC(N)=O)CCC(N)=O,CI,0,"{'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.'}"
+OC(c1ccccc1)(c1cccnc1)C(O)(c1ccccc1)c1cccnc1,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a propan-2-yl group at position 1 and a 2-(cyclopropylmethoxy)ethyl group at position 3. It has a role as a human xenobiotic metabolite. It is an epoxide and a member of cyclopropanes.'}
+O=[N+]([O-])c1cccc2nnccc12,CI,0,"{'generated_text': 'The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of nitric acid and tetrahydropyridine. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a hepatotoxic agent. It contains a nitrate.'}"
+Cc1cc(C)c2cc(N)c(Cl)nc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a chloro group at position 5, a methyl group at position 3 and a 2-methylpyrrolidin-1-yl group at position 2. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyrroles, a member of pyridines, an organochlorine compound and an aliphatic sulfide.'}"
+CC(CNC(=O)c1ccccc1)(CNC(=O)c1ccccc1)[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a tertiary carboxamide in which the carboxy group is attached to a 2-(1,2,4-triazol-1-yl)ethyl group and the four amino groups are bound to a central nitrogen. It is a tertiary carboxamide and a C-nitro compound.'}"
+CCOP(=O)(OCC)C(C#N)=Cc1cccn1CC(C)C,CM,1,"{'generated_text': 'The molecule is an organic phosphate that is the isobutyl ester of phosphocholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug and an antiparkinson drug. It is an organic phosphate and a nitrile.'}"
+Cc1cc(O)nc(-n2[nH]c3c(c2=O)CCCC3)n1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 1,2,5,6-tetrahydropyrrolo[1,2-a]pyrazine substituted by a cyclohexyl group at position 3 and an oxo group at position 6. It has a role as a metabolite. It is a pyrrolopyrazine and a cyclic ketone.'}"
+CCc1c(O)n(Cc2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine-2,4-dione substituted by a hydroxy group at position 4 and a (1-methyl-1H-pyrazol-4-yl)methyl group at position 5. It is a member of thiazolidines, a tertiary alcohol and a member of pyrazoles.'}"
+O=c1c(Cc2ccccc2)c(O)n(-c2ccccc2)c(=S)n1Cc1nc2ccccc2[nH]1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-carboxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, a member of phenols and a C-nitro compound.'}"
+Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[OH+][Pd-2]23[N+](C)(C)CC[N+]2(C)CC[N+]3(C)C)cc1,CI,0,{'generated_text': 'The molecule is a pyridinium salt that is the monosodium salt of sulfocyanine acid. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a sulfocyanine(1+).'}
+Nc1cc(O)nc(N)n1,CI,0,"{'generated_text': 'The molecule is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a hydroxy group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a 1,2-dihydroxy-3-mercaptopropanoic acid.'}"
+CCCCc1ccc(Nc2nc(Cl)c3ccn(C4CC(Oc5ccc(C)cc5)C(COc5ccc(C)cc5)O4)c3n2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by (E)-nonyl, methyl, p-chlorophenyl, and ethyl groups, respectively. It derives from an alloxanthine.'}"
+CC1(C)C(C(=O)O)N2C(=O)C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2S1(=O)=O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of thiamine(1+) monophosphate. It contains a thiamine(1+) monophosphate(1-).'}
+Fc1ccc(-c2sc(-c3cccs3)cc2Cc2cccs2)cc1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-pentan-2-ylidene group. It is a thienopyridine and a member of octahydronaphthalenes.'}"
+Cc1ccc(S(=O)(=O)N2CCN(CCO)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(CCO)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which N-(2,4-dimethylpiperazin-1-yl)ethanesulfonamide is substituted by a 2-(2-hydroxyethyl)ethyl group at the nitrogen atom. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a sulfonamide and a member of piperazines.'}"
+Cl.Oc1ccccc1CNCc1nc2ccccc2[nH]1,CI,0,{'generated_text': 'The molecule is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.'}
+Cc1ccnc2c1ccc1nc3ccccc3n12,CI,0,"{'generated_text': 'The molecule is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.'}"
+Cc1ccnc2nc3[nH]c4ccccc4c3cc12,CI,0,"{'generated_text': 'The molecule is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotetracyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.'}"
+CC(=O)Nc1ccc2c(C)c3c(nc2n1)[nH]c1ccccc13,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by acetoxy, methyl, and cyclopropyl groups, respectively. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-methoxyethyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, an organofluorine compound and a carboxylic ester.'}"
+CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced by ethoxycarbonyl and methyl groups, respectively. It is a member of benzimidazoles, an ethyl ester, a carbamate ester and an organofluorine compound.'}"
+C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(C)=O)CC1O,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[b,f]oxocine-8,13-dione substituted at position 2 by a 2-hydroxy-4-methoxyphenyl group. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, an acetate ester, a tertiary alcohol and a delta-lactone.'}"
+[N-]=[N+]=NC1=C(C(=O)c2ccccc2)C(=O)c2cccc3cccc1c23,CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of methyl-1,3-dihydro-2H-1,4-benzoquinone. It has a role as an antimicrobial agent, an antiseptic drug and a topoisomerase IV inhibitor. It contains a methyl-1,3-dihydro-2H-1,4-benzoquinone(1-).'}"
+Cn1c(N=[N+]=[N-])c([N+](=O)[O-])c(=O)n(C)c1=O,CI,0,"{'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.'}"
+O=c1c2nc(-c3ccccc3)oc2n(-c2ccccc2)c(=O)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by a cyclopropyl group at position 18. It is a small molecule inhibitor of ALK and ROS1 kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of cyclopropanes, a cyclic ether and an organic heterobicyclic compound.'}"
+CN1C(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a primary arylamine and an organochlorine compound.'}"
+Cn1c(=O)c2nc(-c3ccccc3)oc2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoindolizinoquinolines that is 1,3-dihydro-2H-pyrano[2,3-c]quinoline-5,10 dione which is substituted by a cyclohexyl group at position 4 and by an isopropyl group at position 5. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thioacetals. It has a role as an oxidising agent. It is a pyranoindolizinoquinoline, a delta-lactam and a tertiary alcohol.'}"
+Cc1nc2c(O)nc3ccc(Cl)cc3c2o1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3H-cyclopenta[1,3]cyclohexa-2,5-dien-1-one substituted by a chloro group at position 5 and a methyl group at position 3. It is a cyclic ketone, an organochlorine compound and a secondary alcohol.'}"
+COC(=O)c1ccc(NCC2=CC(=O)c3ccccc3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a quinoline derivative, a beta-diketone and an aromatic ketone.'}"
+COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N)cc43)[nH]c2c(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is an aromatic amide, an organochlorine compound, a member of pyrroloindoles, a tertiary carboxamide and a member of thioester.'}"
+C1CCC2(CC1)OCC1OC(OC3OC4COC5(CCCCC5)OC4C4OC5(CCCCC5)OC34)C3OC4(CCCCC4)OC3C1O2,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is spirost-5-en substituted by a [6.4.1.2(2,7).0(3,6)]dodec-10-yl]oxy group at position 3. It is an oxaspiro compound, an organic heteropentacyclic compound and a cyclic acetal.'}"
+Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).'}"
+COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.'}
+C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(C(=O)C=Cc6ccc(O)cc6)C(C)(C)C5CCC43C)C12,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a cyclic terpene ketone, a member of phenols, a tertiary alcohol and a cyclic terpene ketone.'}"
+CCc1n[nH]c(=O)n1NC(=O)CCCC(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminohexanoic acid with one of the carboxy groups of glutaric acid. It has a role as a metabolite. It derives from a glutaric acid. It is a conjugate acid of a N-(2-carboxylatoethyl)glutamate.'}"
+CCCCNC(=S)Nc1nc(C(=O)NNC(=S)Nc2ccccc2)cs1,CM,1,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which a hydrogen attached to the amino group has been replaced by an ethyl group and in which the hydrogen attached to the thiocarbamic acid moiety has been replaced by a thiocarbazol-1-yl group. It is a thiocarbamic ester and a member of dithiocarbamic acids.'}
+[N-]=[N+]=NCc1cccc(Nc2cc(O)nc(O)n2)c1,CM,1,{'generated_text': 'The molecule is a guanidinium ion resulting from the protonation of the guanidino group of guanadrel. It is a conjugate acid of a guanadrel.'}
+N#CC(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and 2,4-di(prop-2-yn-1-yl)butan-2-yl. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a tertiary amine.'}"
+CC(C#N)(c1ccccc1)N(CCc1ccccc1)C(=O)Oc1ccccc1,CI,0,"{'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 and a 2,2-bis(3-oxopropyl) group. It is a tertiary amino compound, an aromatic ether, a monocarboxylic acid and a tertiary carboxamide. It derives from a p-methoxybenzylamine.'}"
+CCC(C#N)(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-cyano-3,3-diphenylpropyl group. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a tertiary amine, a nitrile and an aliphatic nitrile.'}"
+C=CCn1c(N)c(C#N)c(C#N)c1CCC,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dioxo-2,5-dihydro-1H-imidazol-4-yl group. It is a nitrile, a member of imidazoles and a nitrile. It derives from a cyanamide.'}"
+CCOC(=O)C1C(C(C)C)C2(C#N)C(=N)OC1(C)C2(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexane-1,3-dicarbonitrile substituted by an ethyl group at position 2 and by a 2-cyano-2-propanoyl group at position 5. It is a cyclic ketone, a nitrile, an aromatic ether and an ethyl ester.'}"
+COC1(OC)NC(=N)C2(C#N)C(C)=C3NCN(C)N=C3C12C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 1,2,4-triazol-1-yl group at position 2, amino groups at positions 4 and 7 and a methoxy group at position 6. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of triazoles, a nitrile, an aromatic ether, a member of triazoles and a nitrile.'}"
+CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane substituted by a cyano group at position 2 and a 2-isopropylethyl group at position 3. It has a role as a metabolite. It is a member of chromanes, a nitrile and a cyclic ether.'}"
+CON=C1c2sccc2C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organosulfur compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.'}"
+Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Cl)ccc1C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexyldihydropyridine that is a metabolite of the antiplatelet drug clofibrate. It has a role as a drug metabolite. It is a cyclohexyldihydropyridine, a nitrile and a pyridinium ion.'}"
+Cc1cc2c(cc1C)N1C(Cl)=C3CCCCC3=C(C#N)C1N2,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an oxo group at position 2, a methyl group at position 3, and a cyano group at position 6. It is a pyrroloquinoline, a nitrile and a primary amino compound.'}"
+N#Cc1c2c(c(Nc3ccc(F)cc3)n3c1nc1ccccc13)CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a trifluoromethyl group at position 6 and a cyclohexyl group at position 1. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a nitrile, an organofluorine compound and a member of cyclohexanols. It derives from a hydride of a 9H-beta-carbolin-2-ium.'}"
+OCCO[P+]1(OCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt composed of 1-(4-[2-(1-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-diyl]bis[(morpholin-4-yl)methyl]methylenecyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. It contains a cis-vaccin.'}"
+CCN1CCC(O)(c2ccc(Oc3ccccc3)cc2)C(C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of karetazan and hydrogen chloride. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a karetazan(1+).'}
+Cc1ccc(S(=O)(=O)N2CCN(CCN(C)CCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-methylpiperazin-1-yl)pentan-2-yl and 3-(m-(trimethylsulfonyl)propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is a member of sulfamides, a N-alkylpiperazine, a N-arylpiperazine and a sulfonamide antibiotic.'}"
+N=c1ccn(C2CCC(CO)O2)c(=S)[nH]1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of guanadrel. It is a conjugate base of a guanadrel.'}
+C[N+](C)(CCNC(=O)c1cccc2cc3ccccc3nc12)Cc1ccc([N+](=O)[O-])cc1.[Br-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.'}"
+c1ccc2c(c1)ncn2C1CCCCO1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+CC1(c2nc3ccccc3[nH]2)CCC(CO)C(C)(C)O1,CI,0,"{'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-hydroxy-2-methylpropyl 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.'}"
+Cc1cc2nnn(C3CCCCO3)c2cc1C,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterotricyclic compound and an organonitrogen heterocyclic compound.'}"
+c1ccc2nn(C3CCCCO3)nc2c1,CI,0,"{'generated_text': 'The molecule is a pyrrolo[2,3-b]pyridin that is 1-methylpyrrolo[2,3-b]pyridine which is substituted at position 4 by a hydroxymethyl group. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It is a pyrrolopyridine and a tertiary alcohol.'}"
+Clc1cc2nn(C3CCCCO3)nc2cc1Cl,CI,0,"{'generated_text': 'The molecule is a dibenzodoazepine substituted with chloro and piperidinium methyl groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperidines and an organochlorine compound.'}"
+COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+O=C1Nc2cc([N+](=O)[O-])ccc2NC1=CC(=O)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterobicyclic compound and a member of caprolactams. It derives from a paullone.'}"
+O=C1Oc2ccccc2NC1=CC(=O)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methyl group at position 3 and a 3-nitrophenyl group at position 5. Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a C-nitro compound and a member of indolones.'}"
+Nc1ccccc1C(=O)NN=C1C(=O)Nc2ccccc21,CI,0,"{'generated_text': 'The molecule is a tripeptide composed of glycine, glycine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a glycine and a L-proline.'}"
+Cc1ccc(C(=O)C=C2Nc3ccc([N+](=O)[O-])cc3NC2=CC(=O)c2ccc(C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotricyclic compound and a member of caprolactams. It derives from a paullone.'}"
+c1ccc(-c2cc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)nn2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 3,4-dihydro-2H-pyrazole which is substituted at positions 1, 3, and 5 by 2,4-dimethylphenyl, cyclohexylamino, and amino groups, respectively. A member of pyrazoles, a member of cyclohexanols, a tertiary amino compound and a cyclopropanecarboxylate ester.'}"
+CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a bromo group. It is an organobromine compound and a cyclic ketone. It derives from a hydride of a tetralin.'}"
+COC(=O)C(Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-],CA,1,{'generated_text': 'The molecule is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organic phosphonate.'}
+Cn1cc[n+]([Pt-2]2([n+]3ccn(C)c3)[n+]3ccccc3-c3cccc[n+]32)c1.[O-][Cl+3]([O-])([O-])[O-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a pyrinium.'}
+COc1ccc(-c2oc3c(CC(=O)O)cccc3c(=O)c2OC)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by a methoxy group at position 7, a methyl group at position 2 and a 3-oxopropyl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heterotricyclic compound, a delta-lactone, an aromatic ether, an enone and a cyclic ketone.'}"
+COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)C=NCCNCCNCCN=C2,CI,0,"{'generated_text': 'The molecule is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a hydride of a 1,2,3,4,4a,7,8,8a-octahydropyrido[2,1-b]indole.'}"
+CNc1ccccc1S(=O)(=O)c1ccccc1Br,CI,0,{'generated_text': 'The molecule is a member of the class of sulfamides that is N-methylsulfuric diamide substituted by a bromo group at position 2. It is a metabolite of the agrochemical bromfenac. It has a role as a marine xenobiotic metabolite. It is a sulfamide and an organobromine compound.'}
+CC1=C(C#N)C2C(=C(N)Oc3ccccc32)C(=N)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazole substituted by a methyl group at position 3 and a (cyano)methyl group at position 5. It is a benzoxazole and a nitrile.'}"
+Cc1ccc(O)c(C(c2ccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)cc2)c2cc(C)ccc2O)c1,CI,0,"{'generated_text': 'The molecule is a hydroxytricyclic compound that is 2,3-dihydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 6, a methyl group at position 2 and a 4,6,8-trimethyldodeca-2,4,6,8-tetraen-1-yl group at position 3. It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a hydroxytricyclic compound, a cyclic ketone, a secondary alcohol and a polyphenol.'}"
+CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': ""The molecule is a hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has a role as a plant metabolite. It is a hydroxyflavan and a medium-chain fatty acid. It derives from a hydride of a (2S)-flavan.""}"
+O=C(NC1CCC(CC2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)CC1)c1cc(O)c(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of 2,5-dihydroxy-6-(2-hydroxyphenyl)piperidin-4-one with the amino group of 2,6-diamino-2,3,4,5-tetrahydro-1H-pyrrolizin-1-one. It is a piperidinecarboxamide, an aromatic amide and a tertiary alcohol.'}"
+CC(=O)OCC1=C(C)CC(C(COC(C)=O)C2CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC23C)OC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone and diether that is a dihydrofurano[3,2-b]pyrano[3,2-g]chromene derivative in which the hydroxy groups at positions 4 and 10 have been converted to the corresponding 2-acetoxyethyl and methyl ether respectively. It has a role as a pyrethroid ester insecticide. It is a cyclic ketone, a diether, a tertiary amino compound, an acetate ester and an aromatic ether.'}"
+C=CCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1,CI,0,"{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by 2-(1,2-dihydroxypropyl)pentanoic acid. It has a role as a flavouring agent. It is a triglyceride, a diol and a tetrol.'}"
+C=CCCCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1,CI,0,{'generated_text': 'The molecule is a 2-alkylglycerol in which glycerol is linked to 2-undecylglycerol via an ether-bond at position 2. It is a 2-alkylglycerol and a diol.'}
+C=CCCCCOC1C=CC(O)C(CO)O1,CI,0,"{'generated_text': 'The molecule is a guaiacyl lignin that is tetradec-9-ene substituted by a hydroxy group at position 1 and a 1-hydroxydec-9-en-2-yl group at position 5. 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 guaiacyl lignin, a member of phenols and a primary alcohol.'}"
+C=CCCCCCCCCCOC1C=CC(O)C(CO)O1,CI,0,{'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 undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.'}
+N#CC1(C#N)NC(c2cccnc2)C(C#N)(C#N)NC1c1cccnc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dicyano-2-propyl group and a 5-cyanopyridin-2-yl group. It is a nitrile, a member of pyridines and a nitrile. It derives from a cyanamide.'}"
+Fc1cccc(F)c1C1SCc2nc3cc4ccccc4cc3n21,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-fluorobenzoyl group. It is a thienopyridine, a member of monofluorobenzenes and a thienopyridine.'}"
+O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.'}"
+O=C1C2=Cc3ccccc3OC2(O)Oc2cc(O)ccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. 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 organic heterotricyclic compound.'}"
+O=C1C2=Cc3ccccc3OC2(O)Oc2ccc(O)cc21,CI,0,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.'}"
+CC(C)(C)N1C(=O)c2ccccc2C1(O)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline-3-carboxylic acid substituted by a tert-butyl group at position 2 and a fluoro group at position 4. It is a metabolite of the drug terbutylamine. It has a role as a marine xenobiotic metabolite. It is a member of quinolones, an organofluorine compound and a tert-butyl ester.'}"
+CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by ethoxycarbonyl and trifluoromethyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of benzimidazoles, a carboxylic ester and a member of (trifluoromethyl)benzenes.'}"
+COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 3-(trifluoromethyl)pyrrolo[1,2-a]indole in which the pyrroloindole moiety has been substituted at positions 2 and 3 by carboxy and trifluoromethyl groups, respectively. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops. It has a role as an antifungal agrochemical. It is a member of pyrroloindoles, a monocarboxylic acid, an organofluorine compound, an olefinic compound, a glycine derivative, an aromatic ether, a tertiary amino compound, a conazole fungicide and a triazole fungicide.'}"
+O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 1,3-dihydro-2H-indazole which is substituted at positions 1, 4, and 5 by cyclopropyl, trifluoromethyl, and p-fluorophenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of indazoles, a member of cyclopropanes, a ketone, an organofluorine compound and a secondary amino compound.'}"
+CCOc1cc2c(cc1O)C(=NOC)CC1C2CCC2(C)C(O)CCC12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.'}
+CC1=[O+][Co-4]23(NCC[N+]2(CCCl)CCCl)([O+]=C(C)[C-]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[O+]=C(C)[C-](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=[O+]3.[O-][Cl+3]([O-])([O-])[O-],CI,0,"{'generated_text': 'The molecule is an organic nitrate salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of ethambutol. 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 nitrate salt and an organic nitrate salt. It contains an ethambutol(1-).'}"
+CCOC(=O)P(=O)(O)c1ccc(N(C)Cc2ccccc2)cc1.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of ethyl phosphonate. Used as a contact herbicide for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It contains an ethyl phosphonate.'}
+Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1N,CI,0,"{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 2-amino-2-oxoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-amino-2-oxoethyl)phosphonic acid zwitterion.'}"
+OC1(c2ccccc2)CSc2ncnn21,CM,1,"{'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 methyl group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.'}"
+Cc1ccc2c(C=Cc3ccc(N(C)C)cc3)ccc(C(C)C)cc1-2,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-phenylpropan-2-yl group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is a tertiary amino compound and an azaspiro compound.'}"
+CC1=Nc2nc3ccccc3n2C(C)(C)C1,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a tert-butyl group at position 11. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tert-butyl ester.'}"
+CN1CC=C(c2cccn2C)CC1.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a monohydroxypyridine that is 2-hydroxypyridine substituted by a methyl group at position 3, a methyl group at position 4 and a carboxy group at position 5. It has a role as a plant metabolite. It is a monohydroxypyridine, a monocarboxylic acid and a member of methylpyridines.'}"
+CC(=O)OC12C3OC4(O)CC5(C)C(c6ccoc6)OC6(C(C)C)CC5C(C4)(OC1(O)C(C)=CC3(C)C)C2O6,CI,0,"{'generated_text': ""The molecule is an organic heterohexacyclic compound that is 3H,7H,9H-pyrano[3',4',5'',6'']-pterocarpene substituted by acetoxy groups at positions 4 and 7, a hydroxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an acetate ester, an organic heterohexacyclic compound, a member of phenols and a cyclic ether.""}"
+CC1(C)CCCC2(C)C1CCC1(CO1)C2C=CC(C=O)CC=O,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a member of chromanes, an olefinic compound and a member of cyclohexenones.'}"
+CNC1=Nc2ccccc2C(=O)N2CSCC12,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,3-thiazole-5-carboxylic acid with the amino group of 2-(methylsulfanyl)-1,3-thiazol-2-amine. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is a member of 1,3-thiazoles, a N-acylpiperazine, a thiazole insecticide, a monocarboxylic acid amide, an organic sulfide and a secondary carboxamide.'}"
+CN(C)CCNC1=Nc2ccccc2C(=O)N2CSCC12,CI,0,"{'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, a member of tetramic acids and an oxaspiro compound.'}"
+CN(C)CCNC1=Nc2ccccc2C(=S)N2CSCC12,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by methyl and dimethylamino groups respectively. It has a role as a xenobiotic, an environmental contaminant and a xenobiotic. It is a member of thiadiazoles, a tertiary amino compound and a thiocarbonyl compound.'}"
+O=C1c2cc(Cl)ccc2N=C(NCCCl)C2CSCN12,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-dichlorophenyl, and p-chlorophenyl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a diol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug.'}"
+Cc1sc2c(c1C)C(=O)c1cccn1-2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,4,5,6,7,8-octahydro-1H-benzo[b]thiophene substituted at position 1 by a methyl group and at position 3 by a cyclohexyl group. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an organic heterobicyclic compound, an organosulfur heterocyclic compound, a cyclic ketone, a tertiary amino compound and an alkaloid.'}"
+C1CN2CN3CN4CCN5CN6CN1[Cu-5]524([SH+]c1nnc6s1)[SH+]c1nnc3s1,CI,0,"{'generated_text': 'The molecule is the cationic form of a C3 cyanine dye having 1,3-benzothiazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a member of quinolines, a cyanine dye and a benzothiazolium ion.'}"
+O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.'}
+COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,CI,0,"{'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.'}"
+O=S(=O)(c1ccccc1)n1ccc2ccccc21,CM,1,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted by a [(4-methylphenyl)sulfonyl]nitrilo group at position 3. It is a member of indoles, an aryl sulfide and a cyclic ketone.'}"
+Cc1cc(C)cc(N(C2C3CCC(C)(C2O)C3(C)C)S(=O)(=O)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.1]octane-2-sulfonic acid carrying additional phenyl and 1-methylsulfonyl substituents at positions 3, 6 and 8 respectively. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a sulfonamide, a member of ureas, an azabicycloalkane and a sulfone antibiotic. It is a conjugate acid of a sulcodamine(1-).'}"
+Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,CI,0,"{'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.'}"
+CCc1nc2ccc(N=NN(C)C)cc2[nH]1,CM,1,{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.'}
+CC(CCc1ccccc1)NCC(O)n1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C,CI,0,"{'generated_text': 'The molecule is a triazolopyrazole that is [1,2,4]triazolo[1,5-a]pyrazole which is substituted at positions 3, 4, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-methylpropyl)nitrilo groups, respectively. A potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a triazolopyrazole and a member of ureas.'}"
+Cn1c(=O)cc(NCc2ccc(Cl)cc2)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is N-methylpyrrolidin-2-one which is substituted at positions 3 and 5 by chloro and ethyl groups, respectively. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrrolidin-2-ones, a tertiary amino compound, an organochlorine compound and a biaryl.'}"
+COc1ccc(CNc2cc(=O)n(C)c(=O)[nH]2)cc1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydrocaffeic acid. It is a conjugate base of a dihydrocaffeic acid.'}
+CC(=O)Nc1ccc(Nc2cc(=O)n(C)c(=O)[nH]2)cc1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dimethylacetohydroximic acid. It is a conjugate base of a dimethylacetohydroximic acid.'}
+O=[N+]([O-])c1ccc(N(CCCl)CCCl)s1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.'}"
+CCN(CC)C1=[S+][Co-4]23(Nc4ccc(N(CCCl)CCCl)cc4N2)([S+]=C(N(CC)CC)[SH+]3)[SH+]1.[O-][Cl+3]([O-])([O-])[O-],CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of ethidium homodimer. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ethidium homodimer.'}
+CC(=O)NC1C(OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCNC2c3ccccc3Nc3cccc([N+](=O)[O-])c32)C(N)=O)C(C)C)C(O)C(CO)OC1(C)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-valyl and L-prolyl 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 and in which the C-terminal carboxy group of the tetrapeptide unit via an amide linkage. Used for the treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a member of morpholines and an epoxide.'}"
+CC(=O)NC1C(OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c23)C(N)=O)C(O)C(CO)OC1(C)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-lysyl and L-phenylalanyl 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 via an amide linkage. Used for the 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.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1CCCN1C(=O)c2cccc3cccc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a hydroxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a N-acylindole, a tertiary carboxamide and a member of phenols. It derives from an entinostat.'}"
+Nc1cc(O)nc([S-])n1.[Cl-].[Pt],CI,0,"{'generated_text': 'The molecule is a platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.'}"
+CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NN(C(C)=O)S(=O)(=O)c1ccc(C=C2NC(=O)NC2=O)cc1)OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazole insecticide that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dioxo-4-(propan-2-yl)phenyl, dimethylamino, and hydroxy groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a pyrazole insecticide, a sulfone, a member of acetamides, a sulfone and an acetate ester.'}"
+O=C1c2ccccc2-c2nc(-c3ccccc3)cc3c2c1nc1ccccc13,CI,0,"{'generated_text': 'The molecule is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.'}"
+CCN(CC)CCC(=O)c1ccc(Oc2ccc(C)cc2)cc1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.'}"
+CCN(CC)CCC(=O)c1ccc(Oc2ccccc2)cc1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine.'}"
+O=C(NCCNCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.'}"
+O=C1CCOc2cc(ccc2O)CCN1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-hydroxyethyl 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.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)OC(C)(C)C)c5)c5cc(Cl)c(O)c(C(=O)OC(C)(C)C)c5)CCC4(C)C3CCC12C,CI,0,"{'generated_text': ""The molecule is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid.""}"
+c1ccc(C2SCc3nc4cc5ccccc5cc4n32)cc1,CI,0,{'generated_text': 'The molecule is a thioxanthene that is thioxanthene in which the hydrogens at positions 1 and 3 have been replaced by phenyl groups. It has a role as a mutagen. It is a member of thioxanthenes and a thiocarbonyl compound.'}
+CC(=O)O.Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azetidines that is 1,3,4,5-tetrahydroazetidine-2,4-dione in which the hydrogen attached to the nitrogen at position 1 is replaced by an acetyl group and the hydrogens at position 6 are replaced by a cyclohexyl group and an acetoxy group. It has a role as a metabolite. It is a member of azetidines, a member of cyclohexanols, an acetate ester and a tertiary amino compound.'}"
+Nc1ncnc2c1N=C(c1ccccc1)CC(c1ccccc1)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-phenylphenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of cyclohexanols. It is a conjugate base of a PF-670462 free base(2+).'}"
+N#Cc1nc(C2CC2)oc1N,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of cyclopropanecarboxylic acid with the hydroxy group of 1,2-cyclopropanecarboxylic acid. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. It has a role as an antifungal agrochemical. It is an aliphatic nitrile, a cyclic acetal, a lactam, a tertiary amino compound and an olefinic compound.'}"
+Cc1cc2c(c(C(=O)NCCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)O)S2,CI,0,"{'generated_text': 'The molecule is a dipeptide that is Glu-N(6)-(L-gamma-glutamyl)-L-alanine in which the amino group at position 6 of the lysine has been acylated by formal condensatio with the carboxy group of 2-hydroxy-1-benzothiophene-2-carboxylic acid. It is a dipeptide, a member of 1-benzothiophenes, a secondary alcohol and a diol. It derives from a Glu-N(6)-(L-gamma-glutamyl)-L-alanine and a 2-hydroxy-1-benzothiophene-2-carboxylic acid.'}"
+COC(=O)CNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCC(=O)OC)S2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino group of methylamine. It is a N-acylpiperazine, a N-alkylpiperazine, a methyl ester, a member of benzamides and a tertiary carboxamide.'}"
+Cc1ccsc1C=NNc1ccccn1,CI,0,"{'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.'}"
+Cc1ccsc1C=NNc1cnccn1,CI,0,"{'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.'}"
+Cc1ccc(C=NNc2ccccn2)s1,CI,0,"{'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, methyl group and cyclopropyl group, respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyrazoles, a tertiary amine and an olefinic compound.'}"
+Cc1ccc(C=NNc2cnccn2)s1,CI,0,"{'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-3-yl group, chloro group and an ethyl group, respectively. A fungicide used to control 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 tertiary carboxamide and an organosulfur compound.'}"
+COC(=O)C=C(C)n1nc2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by an acetyl group at position 1 and a 3-methoxy-4-oxopyrimidin-2-yl group at position 3. It is a metabolite of the drug selexipag. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of pyrazoles and a monomethoxybenzene.'}"
+CCn1c(=O)ccc2ccc(N(CCO)CCO)nc21,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is 2,3-dihydropyrrolo[1,2-a]pyridine which is substituted by a 2-hydroxyethyl group at position 1 and by a (2-hydroxyethyl)nitrilo group at position 5. It is a metabolite of the analgesic drug, esmolol. It has a role as a marine xenobiotic metabolite. It is a pyrrolopyridine, a tertiary amino compound, a primary alcohol and a diol.'}"
+Cc1ccc(C=c2c(=O)[nH]c3nc4ccccc4c(=O)n23)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.'}"
+NC1=C(N2CCCCC2)C(=O)NC2=NC(=Cc3ccco3)C(=O)N21,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is 2-[5-(piperidin-4-yl)pyrazol-3-yl]aminopyrimidine-2,4-dione bearing two additional ethyl substituents at positions 4 and 5. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a pyrrolopyrimidine, a member of piperidines, a pyrrolopyrimidine and a tertiary amino compound.'}"
+NNC1=NC(=Cc2ccco2)C(Cl)=N1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(hydroxymethyl)phenyl, chloro, and methylamino groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an organochlorine compound and a pyridazinone.'}"
+NCCCCC(N)C(=O)NCCNc1ccc(NCCNC(=O)C(N)CCCCN)c2c1C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-methylpyrrolidin-2-yl)pyrrole-3-carboxamide in which the amide hydrogen is replaced by a 5-aminohexyl group. It is a member of pyrroles, a monocarboxylic acid amide, a member of ureas and a member of pyrroles.'}"
+O=C(OCc1ccccc1)C1OC1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a (4-ethoxyphenyl)(methoxy)methyl group. It is an epoxide, an ether and an oxacycle.'}"
+CS(=O)(=O)N1CC(CCl)c2ccc(SSc3ccc4c(c3)N(S(C)(=O)=O)CC4CCl)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2,6-dimethyl-1,3-benzothiazole in which the hydrogens at the 2 and 6 positions are replaced by N-(methylsulfonyl)phenyl and 2-(ethanesulfonyl)ethyl groups, respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a sulfone, a member of benzothiazoles, a sulfone, a member of benzamides and an organochlorine compound.'}"
+CS(=O)(=O)N1CC(CCl)c2ccc(S)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the hydrogens attached to the nitrogen are replaced by methyl and p-chlorophenyl groups. It has a role as a reducing agent, a platelet aggregation inhibitor and a hepatotoxic agent. It is a sulfonamide, a member of tetrahydrothiophenes and a member of monochlorobenzenes.'}"
+O=c1ccn(-c2ccccn2)c(=O)n1-c1ccccn1,CI,0,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.'}
+CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F,CM,1,"{'generated_text': 'The molecule is an oligopeptide that is an adenosine isostere; the cyclic ketone and peptide fragments of the arene hexapeptide are as follows: a D-Phe-His molecule, a D-Phe-His molecule, a D-alpha-amino acid amide and a member of acetamides.'}"
+CCOC(=O)C1(C)CC(O)C(=O)N1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione substituted by an ethoxycarbonyl group at position 4 and a propanoyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of pyrrolidin-2-ones, a ethyl ester and a carbonate ester.'}"
+CN1C(=O)C(O)CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a hydroxy group at position 4 and a methyl group at position 3. It has a role as a metabolite. It is a member of morpholines and a tertiary amino compound.'}"
+CCOC(=O)C1CC(O)C(=O)N1C,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-hydroxy-4-methyl-5-oxoproline with ethanol. It has a role as a proherbicide, a proinsecticide, an agrochemical, a xenobiotic, an environmental contaminant, a herbicide, an agrochemical, a xenobiotic and an insecticide. It is a member of pyrroles, a cyclic ketone, a methyl ester and a member of pyrroles. It derives from a 2-hydroxy-4-methyl-5-oxoproline.'}"
+Cc1ccc(S(=O)(=O)NNCNC(=O)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by an ethyl group at position 4 and a cyclohexyl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide and a sulfonamide.'}
+Cc1ccnc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a trifluoroacetamide resulting from the formal condensation of the amino group of 5-[(2,6-difluorophenyl)(trifluoromethyl)amino]-1,2-oxazole-3-carboxylic acid with trifluoroacetic acid. It is a member of isoxazoles, a trifluoroacetamide and a secondary carboxamide.'}"
+CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester.'}"
+COc1cccc(N(CN2CC=CC2=O)C(C)=O)c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-methoxy-3-oxo-1,2-dihydropyridine-3-carboxylic acid with the amino group of 1-(2-oxoethyl)-2,3-dihydropyridine. It is a member of pyridines, a monocarboxylic acid amide, an aromatic amide and a tertiary amino compound.'}"
+CC(=O)N1CN2C(=O)CCC2c2ccccc21,CI,0,{'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.'}
+COc1ccc(OC)c2c1C1CCC(=O)N1CN2C(C)=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-methoxy-1-methyl-2H-pyrrolo[2,3-b]pyridin-3-amine with the amino group of morpholine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of morpholines, an aromatic amide, a monocarboxylic acid amide and an aromatic ether.'}"
+COc1ccc2c(c1)N(C(C)=O)CN1C(=O)CCC21,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 4, and 5 by ethoxymethyl, oxo, and carboxamide groups, respectively. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a tertiary amino compound, an aromatic ether and a carboxylic ester.'}"
+CC(=O)N1CN2C(=O)CCC2c2cc(C)ccc21,CI,0,{'generated_text': 'The molecule is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.'}
+O=C1CCC2c3ccccc3NCN12,CI,0,"{'generated_text': 'The molecule is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterotricyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.'}"
+O=S(=O)(O)NCC1OC2OC3C(CNS(=O)(=O)O)OC(OC4C(CNS(=O)(=O)O)OC(OC5C(CNS(=O)(=O)O)OC(OC6C(CNS(=O)(=O)O)OC(OC7C(CNS(=O)(=O)O)OC(OC8C(CNS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.'}"
+CC(CCCN1CCN(C)CC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of alectinib and hydrogen chloride. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an alectinib(1+).'}"
+N#CCc1nc(-c2cc3ccc(O)cc3oc2=O)cs1,CI,0,"{'generated_text': 'The molecule is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.'}"
+Cc1nc(-c2cc3ccccc3oc2=O)cs1,CI,0,"{'generated_text': 'The molecule is a monoterpenoid that is the 4a-methyl derivative of dihydrosanguinarine. It has a role as a metabolite. It is a monoterpenoid, a thiol and a member of p-quinones. It derives from a dihydrosanguinarine.'}"
+CN(C)c1ccc(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1,CI,0,{'generated_text': 'The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.'}
+N=c1oc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,6-dichlorophenyl)-4-oxo-1,2-dihydropyridine-3-carboxylic 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 member of pyridines, a member of cyclopropanes, a monocarboxylic acid amide, an aromatic amide and a dichlorobenzene.'}"
+COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-methoxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diamine. 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 acetals, a cyclic acetal and an epoxide.'}"
+CCN(CC)c1ccc2cc(C(=O)NCc3ccccc3)c(=N)oc2c1,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a tetrahydropyridine group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid and a member of pyridines.'}"
+COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1C(c1ccccc1-n1c(C)ccc1C)C=C3,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 4, and 5 by cyclohex-2-en-1-yl, methyl, and isobutoxy groups, respectively. It is a broad-spectrum antifungal drug used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a pyrazolopyrimidine, an aromatic ether, a member of cyclopropanes and an enol ether.'}"
+CC(=O)Oc1c(OC(C)C)cc(=O)n2ccsc12,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxylic acid that is pyrrolidine-2-carboxylic acid which is substituted at position 3 by a (2-acetoxyethyl)thio group. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a pyrrolidinecarboxylic acid, an olefinic compound, a thioacetamide and an acetate ester.'}"
+COc1ccccc1C(=O)c1c(N2CCCCC2)c(=O)c1=O,CM,1,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidine-2,5-dione substituted at position 3 by a 3-(hydroxymethyl)-4-oxocyclohexyl group. It has a role as a metabolite. It is a pyrrolidinone, a cyclic ketone and an olefinic compound.'}"
+O=C(c1ccccc1)C1C(c2ccccc2)N1S(=O)(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine which is substituted at positions 2, 3, and 5 by methyl, sulfooxy, and (2-methylpiperidin-1-yl)methyl groups, respectively. It is a sulfone, a member of pyrrolidines, an enamine and a sulfone.'}"
+Cc1c(NC(=O)CSC(=S)N(C)C)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a thioxo group. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a pyrimidone, an organosulfur compound and a thiocarbonyl compound.'}"
+C=C(C)c1nc(C#N)c(N)o1,CI,0,{'generated_text': 'The molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.'}
+CC1=[O+][Co-4]23(NCCN2CCNC(=O)c2cccc4nc5ccccc5nc24)([O+]=C(C)[C-]1C)[O+]=C(C)[C-](C)C(C)=[O+]3.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt composed of diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzoxazole-2,5-diyl)methylenesulfanediyl]bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an alcian yellow cation.'}"
+CS(=O)(=O)N1CC(CCl)c2ccc(NO)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(hydroxymethyl)piperidin-1-yl group at position 2. It is a member of isoxazoles, a sulfonamide and an organochlorine compound.'}"
+CC(=NN=Cc1ccccn1)C(C)=NN=Cc1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,4-dihydro-1H-pyrazol-3-yl group at position 4. It is a member of pyrazoles and a member of pyridines.'}"
+CC(=NN)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN=C(C)C(C)=NN,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,4-dimethyl-1-(1,2,4-triazol-1-yl)phenyl, isopropyl, and methyl groups at positions 3, 4, and 5, respectively. It is a member of pyrazoles, a member of triazoles, a hydrazone and a tertiary amino compound.'}"
+CC(=O)NCc1nc(C#N)c(N)o1,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is substituted by a 2-cyano-1-(ethyl)-1H-imidazol-5-yl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of imidazoles. It derives from an acetamide.'}"
+CC(CCc1nc(C#N)c(N)o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a 3-cyano-1-cyclopentylethyl group and at the 5-position by a 4-methyl-5-oxohexyl group. It is a nitrile, a member of cyclopentanes and a ketone.'}"
+CC(=O)c1nc(C#N)c(N)o1,CI,0,{'generated_text': 'The molecule is a hydroxynitrile that is acetonitrile in which one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a metabolite. It is a hydroxynitrile and a one-carbon compound. It derives from an acetonitrile.'}
+CC(=O)OCCOCN1C(=O)CC(=O)NC1=O,CI,0,{'generated_text': 'The molecule is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-acetamidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of acetamides.'}
+CC(=O)NCC1OC2COC(c3ccccc3)OC2C2N=C(c3ccccc3)OC12,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a 3-acetamido-4-phenoxyphenyl group at position 4 and a methyl group at position 2 which in turn is substituted by a 2-(acetylamino)ethoxy group at position 2. It is an acetate ester, a member of morpholines, a methyl ketone, a secondary amino compound and an aromatic ether.'}"
+NC(Cc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 4-(1,3-benzodioxol-5-yl)-N-methyl-L-phenyl groups at the amino nitrogen atom. It has a role as a bacterial metabolite. It is a phosphorodiamide, a member of benzodioxoles and a N-acyl-L-phenylalanine. It derives from a 1,3,2-oxazophosphinan-2-amine.'}"
+Cc1nc2c(O)nc3ccccc3c2o1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a hydroxy group at position 2. It is a member of morpholines and a delta-lactam.'}
+O=C(CCc1ccccc1)ON1C(=S)NC(c2ccccc2)(c2ccccc2)C1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-thienyl group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a xenobiotic. It is a member of thiazolidines and a member of benzenes.'}"
+O=c1[nH]c(=O)n(C2OC(CO)C(O)C(F)C2O)cc1F,CM,1,"{'generated_text': 'The molecule is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an hydroxy group, respectively. It has a role as a metabolite. It is a benzoylpyrazole, a member of monofluorobenzenes, a N-acylpyrazole, a benzoate ester and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole.'}"
+Cc1nn(C2OC(CO)C(O)C(F)C2O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted at positions 1, 3, 5, and 6 by hydroxy, oxo, and fluoro groups, respectively. It is an oxazolidinone, a member of benzoic acids, a beta-hydroxy ketone and a primary alcohol.'}"
+Cc1cc2oc(=N)c(C#N)c(C)c2cc1C,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of cyclopropanecarboxylic acid with the hydroxy group of 1,2-dimethylcyclopropanecarboxylic acid. 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 cyclic acetal, a nitrile, an oxabicycloalkane, a member of cyclopropanes and an aliphatic nitrile.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monofluorobenzenes and a member of pyrazoles. It derives from a pyraflufen.'}"
+O=C(O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperidin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-acylpiperidine and a quinolone antibiotic.'}"
+CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of cyclohexylpenicillin and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug and a mucolytic. It contains a cyclohexylpenicillin(1+).'}"
+COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=NO)c2O)c(C)c1O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxy-5-(hydroxymethyl)furan-2-one with methanol. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and an Aspergillus metabolite. It is a methyl ester, a member of phenols, a methyl ester and a dihydroxyfuran.'}"
+CC(=O)c1c2n(n(-c3ccccc3)c1=O)C(=O)c1nccnc1-2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]pyridine which is substituted at positions 4, 5, and 7 by methyl, oxo, and (2-acetamidoethyl)nitrilo groups, respectively. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a cyclic ketone, a member of acetamides, a member of pyridines, an organic heterotricyclic compound and a ketene acetal.'}"
+CC(=O)O.CC(=O)OC(=C(C#N)C#N)c1nccnc1C(C)=O,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine substituted by a cyano group at position 3 and an acetyloxy group at position 6. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and a teratogenic agent. It has a role as a c-Jun N-terminal kinase inhibitor and an antineoplastic agent. It is a tetrahydropyridine, a nitrile and a member of acetamides.'}"
+CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an acetyl group. The active metabolite of the prodrug tensyuic acid, tensyuic acid B. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a tensyuic acid, an acetate ester and a nitrile.'}"
+N#CC1(C#N)C(=O)c2ccncc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone, an aliphatic nitrile and a cyclic ketone.'}"
+CCOC(=O)C1(C#N)OC(=O)c2cnccc21,CI,0,"{'generated_text': 'The molecule is an amino acid ester that is the ethyl ester of 3-(cyclopropylmethoxy)-4-(propan-2-yl)pyridine-3-carboxylic acid. It is a nitrile, a member of pyridines and an amino acid ester.'}"
+N#CC1C(=O)N(c2ccccc2)NC12OC(=O)c1ccncc12,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted at position 1 by a [(2,6-dioxopiperidin-3-yl)carbonyl]amino group and at position 5 by a cyclohexyl group. It is an oxazolidinone, a member of piperidines and a carbamate ester.'}"
+Nc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a methyl substituent at the 1-position, a nitrile group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative. It is a triazolobenzodiazepine and an organochlorine compound.'}"
+COc1ccc(C2=C(N)c3c(Cl)cccc3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a methoxy group at position 3, a methyl group at position 2 and a 4-chlorobenzyl group at position 5. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of pyrroles, a member of monochlorobenzenes and an aromatic ether.'}"
+c1cc2cc(Cc3ccc4[nH]ccc4c3)ccc2[nH]1,CI,0,{'generated_text': 'The molecule is a cationic C1 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion.'}
+CCCN1C(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethylsulfonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a member of monochlorobenzenes.'}
+CC(C)(C)OC(=O)N(CCCN)CCCCN,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl 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.'}"
+CC(C)(C)OC(=O)N(CCCCNC(=O)c1ccccc1)CCCNC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the bis(N-methylcarbamoyl) derivative of ethyl 4-(trimethylammonio)butanoate. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of benzamides and a tertiary carboxamide. It derives from an ethyl 4-(trimethylammonio)butanoate.'}"
+CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a (furan-2-ylmethyl)sulfanyl group at position 2. It is a metabolite of the herbicide fenofibrate. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an aryl sulfide and an organochlorine compound.'}"
+CC(=O)OCC1OC(Sc2nc(-c3ccccc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a cyclic ether.'}"
+COc1ccc(-c2nc(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1,CI,0,"{'generated_text': 'The molecule is a cyanine dye and an organic heterotricyclic compound. It has a role as a fluorochrome. It derives from a 1,3,5-trihydroxy-2-methyl-4-oxo-1,3-dihydro-2-benzothiazepine.'}"
+CC(=O)OCC1OC(Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an oxacycle and a cyclic ether.'}"
+N#Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c1=O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).'}
+CCOC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is an ethyl ester, a pyrazolopyrimidine and an organic hydroxy compound.'}"
+O=C(O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-(trifluoromethyl)pyrrolo[1,2-a]pyridine in which the hydrogen attached to the nitrogen is replaced by an oxo group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a pyrrolopyridine, a member of oxindoles, an organofluorine compound, a ketone, a tertiary amino compound, a secondary amino compound and an olefinic compound.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+O=C(O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-difluorocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(trifluoromethyl)propyl]cyclopentanecarboxylic acid. A prodrug for teriflunomide, teriflunomide is used for the treatment of various cancers. It has a role as an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a prodrug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboxylic acid and a difluorobenzene. It derives from a hydride of a 1,3-difluorobenzene.'}"
+CN1CC=C(OP(=O)(NCc2ccccc2)N(CCCl)CCCl)CC1.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of ethyl nile blue. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It contains an ethyl nile blue(1+).'}"
+CN(C(=O)CCC(=O)O)c1ccccc1C(=O)O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is a derivative of butyric acid having a methyl substituent at the 2-position and a 3-carboxypropanoyl group at the 4-position. It has a role as a hapten. It is a dicarboxylic acid monoamide and a tertiary carboxamide. It derives from a butyric acid.'}
+[N-]=[N+]=N[IH2]1OC(C(F)(F)F)(C(F)(F)F)c2ccccc21,CI,0,"{'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 and at position 3 by an iodo group. It is an organoiodine compound, a member of triazoles and a hydracid.'}"
+COC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2-methoxypyrrole-3-carboxylic acid which is substituted at position 5 by a 2-chloro-5-(methoxycarbonyl)-4-oxobut-1-en-3-yl group. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organochlorine compound, a member of pyrroles, an aromatic ketone, a carboxylic ester, an ether and a methyl ester.'}"
+CC(CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a fatty acid ester that is the ethyl ester of tetracosanoic acid. It has a role as a metabolite. It is a fatty acid ester, a member of phenols and an ethyl ester. It derives from a tetracosanoic acid.'}"
+COC(=O)CCCC(=O)C(=NNc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-yl)pentane-1-carboxylic acid with the hydroxy group of pentanol. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a carboxylic ester, a member of triazoles, a benzamide fungicide and a dichlorobenzene.'}"
+COc1ccc(-c2nc(N3CCCC3)no2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen at position 1 is replaced by a methoxy group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent. It is a member of imidazoles, a secondary amino compound and an aromatic ether. It derives from a hydride of a 1H-imidazole.'}"
+O=c1onc2c3ccccc3ncn12,CI,0,"{'generated_text': 'The molecule is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a methyl group. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nucleoside analogue and a member of adenosines. It derives from an adenine.'}"
+CC(C=O)=NNc1cc(C)c2ccccc2n1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-methylpropanoyl group at position 5. It is a member of pyrazoles and a monoterpenoid.'}
+COc1ccc2nc(NN=CC(C)=NNc3cc(C)c4cc(OC)ccc4n3)cc(C)c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 2,5-diisocyano-4-(4-methoxyphenyl)naphthalen-1-yl, dimethylamino, and trifluoromethyl groups, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of pyrazoles, a member of benzenes, a member of morpholines, a tertiary amino compound, a secondary amino compound and an aromatic ether.'}"
+COc1ccc2[nH]cc(C(=O)C(=O)NC34CC5CC(CC(C5)C3)C4)c2c1,CI,0,"{'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 4-(5,5-dioxocyclohexyl)-3-(2-methoxyphenyl)propyl group. It has a role as a metabolite. It is an azaspiro compound, a member of pyrroles, a member of piperidines, a cyclic ketone, an ether and a 3-oxo monocarboxylic acid amide.'}"
+CN(C)N=Cc1cn(C)c(=O)n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted by an oxo group at position 4. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a member of pyrazoles and a monocarboxylic acid amide. It derives from an antipyrine.'}"
+O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-amino-N,N-dimethylethanolamine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid.'}"
+O=C(O)CCC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a (2S)-2-(2-carboxyethyl)-4-oxobutyl]nitrilo group at position 3. It is a pyridinemonocarboxylic acid, a dicarboxylic acid monoamide, a nitrile and a member of acetamides.'}"
+O=C(O)CC1NC(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O,CI,0,{'generated_text': 'The molecule is a cyclic ketone. It has a role as an antihypertensive agent and a vasodilator agent. It derives from a hydride of a cyclohexane.'}
+Nc1ccc2c3c1cccc3c(=O)n1c3ccc(Cc4ccc5c(c4)nc4c6ccc(N)c7cccc(c(=O)n54)c76)cc3nc21,CI,0,{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.'}
+CCOC(=O)NC(=S)N(C)P(=S)(OCC)N(C)C(=S)NC(=O)OCC,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a phosphoramidate ester and a carbamate fungicide. It derives from a 1,2-phenylenediamine.'}"
+C(#CP(c1ccccc1)c1ccccc1)P(C#CP(c1ccccc1)c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a tertiary phosphine in which phosphane is substituted with three phenyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tertiary phosphine and a member of phosphinic acids.'}
+CC(CO)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a 3-hydroxy-3-methylbutyl group at position 4'. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone.""}"
+CC(C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc2c(c1O)CCC1C(C)(C)CCCC21C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-methylbutyl group at position 2, a methylidene group at position 5 and a trimethylsilyl group at position 2. Isolated from the marine sponge Acanthodendrilla, it exhibits cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, a member of phenols and an olefinic compound.'}"
+CN1C(=O)C(O)CC1c1ccccc1F,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all three hydrogens are replaced by methyl groups. It has a role as a food additive.'}"
+CN1C(=O)C(O)CC1c1cccc(F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups. It has a role as a food additive.'}"
+CN1C(=O)C(O)CC1c1ccccc1C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-dione substituted at position 2 by a 2-(trifluoromethyl)phenyl group. It is a member of cyclopropanes, a member of cyclopropanes and an organofluorine compound.'}"
+CN1C(=O)C(O)CC1c1cccc(C(F)(F)F)c1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a trifluoromethyl group at position 2 and a methyl group at position 3. It has a role as a metabolite. It is a member of morpholines and an organofluorine compound.'}
+Cl.O=C(NCCc1ccccn1)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.'}
+O=c1oc2cc(O)ccc2c(O)c1C(c1ccc2ccccc2c1)c1c(O)c2ccc(O)cc2oc1=O,CI,0,"{'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 an organic molecular entity, a member of methoxybenzenes, a member of phenols and a cyclic ketone.'}"
+O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)cc(O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an aromatic amine.'}"
+COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 9H-purine substituted by a methoxy group at position 9 and a methyl group at position 2. It is isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of oxopurines, a tertiary amino compound, an aromatic ether and a secondary alcohol.'}"
+CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(1,3-benzothiazol-2-yl)ethyl group. It is a member of oxindoles and a member of benzothiazoles.'}"
+COc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 3-(1,3-dioxopropyl)-7H-purine-2,6-dione bearing additional methyl and chloro substituents at positions 4 and 6 respectively. It has a role as a bacterial metabolite. It is a member of oxopurines, a dichlorobenzene, a cyclic ketone and an olefinic compound.'}"
+CSc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.'}"
+COc1ccc(C2=Nc3c(O)nc(OC)nc3NC(c3ccccc3)C2)cc1,CI,0,"{'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-methoxy-2-oxoethyl group at position 1 and by a pyridin-4-yl group at position 5. It is an active metabolite of riociguat and a soluble guanylate cyclase. It has a role as an apoptosis inducer, an antiviral agent and a marine metabolite. It is a pyrazolopyridine, a member of pyridines, a carbamate ester and an aromatic ether.'}"
+COc1ccc(C2=Nc3c(O)nc(SC)nc3NC(c3ccccc3)C2)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of thienotriazolodiazepines that is the methyl ester of [1,1'-bi(cyclohexyl)-2,5-dihydro[1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. 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 thienotriazolodiazepine, a member of cyclohexanols, a member of pyridines, a tertiary alcohol, a secondary amino compound and an olefinic compound.""}"
+CSc1nc2c(c(=O)n1C)N=C(c1ccc([N+](=O)[O-])cc1)CC(c1ccccc1)N2,CI,0,{'generated_text': 'The molecule is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiocyclam. It is a conjugate base of a thiocyclam.'}
+NNC(=O)c1c(SCc2ccccc2)nc2c3ccccc3ccn12,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-pyrrol-2-one with the amino group of 1,3-diazepane. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV agent. It is a member of pyrroles and a carbohydrazide.'}"
+CCOC(=O)c1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c3ccccc3ccn12,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the ethyl ester of (1,2,4-triazanonyl)sulfide. It is a prodrug for (1,2,4-triazanonyl)sulfide. It has a role as a prodrug. It is an organic sulfide and a C-nitro compound. It derives from a (1,2,4-triazanonyl)sulfide.'}"
+CCOC(=O)c1nnsc1NN,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of ethylsulfonic acid with ethanol. A proherbicide for ethyl isoxazole, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a 1-(ethyl)sulfcarbamate ester, an ethyl ester and an ethyl ester. It derives from an ethylsulfonic acid.'}"
+COc1cc2c(cc1OC)CN1CCc3ccccc3CC1C2,CI,0,"{'generated_text': 'The molecule is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.'}"
+COc1cc2c(cc1OC)CC(=O)c1cc(OC)c(OC)cc1C=C2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is (4R)-7-methoxy-1,3-dihydrocyclopentanone substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Aloe barbadensis and exhibits antimycobacterial, antifungal and anti-inflammatory properties. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of cyclopentanones, a dimethoxybenzene, a member of methylnaphthalenes and a biaryl.'}"
+COc1cc2c(cc1OC)CCc1cc(OC)c(OC)cc1CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 3,4-dimethoxyphenyl group at position 2 and a 3-(3,4-dimethoxyphenyl)propyl group at position 5. It is a member of oxolanes, a dimethoxybenzene and an ether.'}"
+CC(C)NC(=O)N(Nc1ccccc1)C(C)(C)C,CI,0,"{'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 an isopropyl group, while a hydrogen attached to the other nitrogen is replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of thiazoles and a member of ureas.'}"
+CC(C)n1c(=O)[nH]n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is an N-oxide that is N-methylpyrrolidinone in which the pyrrolidine nitrogen has been replaced by a neopentyl (2,2-dimethylpropyl) group. It has a role as a human metabolite. It is a N-oxide and a member of pyrrolidin-2-ones.'}"
+O=c1onc(Nc2ccccc2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2,4-diaminophenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a tertiary amino compound and an aromatic amine. It derives from a hydride of a 1H-imidazole.'}"
+CCOC(=O)N(NC(=O)NC(C)C)c1ccccc1,CI,0,{'generated_text': 'The molecule is a carbamate ester that is the mono-N-isopropyl derivative of carbamic acid. It has a role as a herbicide and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a carbamate ester and a member of acetamides. It derives from a carbamic acid.'}
+COc1cc2c(cc1O)C1C(O2)c2cc3c(cc2OC1(C)C)OC(C)(C)CC3,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-(tert-butyloxy)propyl group at position 3 and a dimethylpyran ring fused across positions 7 and 8. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.'}"
+CC1(C)CCc2cc3c(cc2O1)OCC1c2cc(O)c(OCc4ccccc4)cc2OC31,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a 3-methylbutyl group at position 2 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.'}"
+CCc1c(O)cc(=O)oc1-c1ccc(OC)c(OC)c1,CI,0,{'generated_text': 'The molecule is a furan carrying two hydroxy substituents at positions 2 and 5. It is a member of furans and a diol.'}
+CCc1nnc(CC)n1NCCCC(=O)O,CI,0,"{'generated_text': ""The molecule is a tricarboxylic acid that is a Good's buffer substance, pKa = 6.6 at 20 °C. It is a dicarboxylic acid, a member of phosphonic acids and a tricarboxylic acid. It derives from a hydride of a tricarboxylic acid.""}"
+S=C(Nc1ccc2c(c1)oc1ccccc12)c1cccs1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is 1,4,7,8-tetrahydrodibenzo[b,d]furan substituted by a methylnitrilo group at position 4 and a methylsulfanyl group at position 2. It is a metabolite of the drug sulfanyl. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of dibenzofurans, a thiocarbonyl compound and a sulfoxide.'}"
+O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1,CI,0,"{'generated_text': 'The molecule is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.'}"
+Cc1c(C(=O)NNc2ccccc2)n2c(=S)[nH]nc2c2ccccc12,CI,0,"{'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 N-(cyclopropyl)amino, thioxo and p-sulfanylphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organic sulfide and a member of cyclopropanes.'}"
+Cc1cc(C)c(P2C(=C(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)C2(c2ccccc2)c2ccccc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by methyl groups and a hydrogen attached to one of the methyl groups is replaced by a 2,4,6-trimethylcyclohex-1-en-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclohexenes and an organosilicon compound.'}"
+CCOC(=O)c1[nH]cc(C)c1-c1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.'}"
+CCOC(=O)c1[nH]cc(C)c1-c1ccn(-c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-methyl-4-(propan-2-yl)piperidine-4-carboxylic acid with ethanol. It has a role as a proherbicide. It is a member of piperidines, an ethyl ester, a tertiary amino compound and an organic heterobicyclic compound.'}"
+c1ccc(C(NCC2CCO2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ether that is 3,4-dihydronaphthalene substituted by methyl groups at positions 1, 1, 4 and 5 respectively. It has a role as a metabolite. It is a cyclic ether and a member of oxolanes. It derives from a hydride of a 1,4,4-trimethylonaphthalene.'}"
+CSc1[nH][nH]c(=N)c1C(=O)Nc1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion.'}"
+CC(C)(C)c1cc(-c2cc(C(C)(C)C)n(-c3ccccc3)n2)nn1-c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of tetramic acids that is tetramic acid in which the hydrogens attached to the nitrogens have been replaced by methyl groups. It has a role as a bacterial metabolite. It is a member of tetramic acids and a tertiary amine. It derives from a tetramic acid.'}
+CC(=O)OC12C3C4C1C1C2C3C41OC(C)=O,CI,0,{'generated_text': 'The molecule is an acetate ester and an organic heterotetracyclic compound. It has a role as a metabolite.'}
+N#C[IH2]1OC(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is an iodoarene that is the 3,4-dihydro derivative of iodoarene. It is a benzoindole and an iodoarene.'}"
+CCOCCOCCOCc1nc(C#N)c(N)o1,CI,0,"{'generated_text': 'The molecule is a 2-amino-1,3-oxazolidine that is 2-amino-1,3-oxazolidine which is substituted at position 4 by a cyano group. It is an ether, a 2-amino-1,3-oxazolidine and a nitrile.'}"
+N#Cc1nc(C(CO)N(Cc2ccccc2)C(=O)O)oc1N,CI,0,{'generated_text': 'The molecule is a benzoic acid derivative having a hydroxymethyl group at the 2-position and an N-(hydroxymethyl) substituent. It is a member of benzoic acids and a non-proteinogenic alpha-amino acid.'}
+N#Cc1nc(COCCOCc2ccc(F)cc2)oc1N,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(difluoromethyl)propyl group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of morpholines and a tertiary amino compound.'}
+O=C(CNc1ccccn1)Nn1cnc2ccc(S(=O)(=O)Nc3ccccn3)cc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 2,4-diaminoanilino, cyclohexyl, and 3-(piperazin-1-yl)propyl groups, respectively. It is a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is a member of pyrazoles, a N-sulfonylpiperazine, a N-arylpiperazine and a sulfonamide antibiotic.'}"
+Cc1ccc(C(=O)O)cc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-).'}"
+O=C(c1ccco1)C1CC(c2ccc3ccccc3c2O)=NN1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.'}"
+CC(=O)N1N=C(c2ccc3ccccc3c2O)CC1C(=O)c1ccco1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an acetyl group at position 4 and a hydroxy group at position 2. It has a role as a metabolite. It is a member of acetamides, a pyridazinone, a lactam and a member of phenols.'}"
+COc1ccc(C2SCC(=O)N2NC2=NC(=O)CC(=O)N2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dioxo-2-furyl groups, respectively. It derives from a uracil.'}"
+Oc1nc(-c2ccccc2)nc2c1sc1nc3ccccc3n12,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is the methyl ester of [1-(1-benzothiophen-2-yl)cyclohexyl]sulfonic acid. 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 benzenes, an organic sulfide and a benzathiophene.'}"
+Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(benzyloxy)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides.'}"
+O=c1[nH]c(=O)n(COCCO)c2ccc(Br)cc12,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by a 3-bromopropoxybenzyl group at position 4 and a hydroxymethyl group at position 5. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an organobromine compound, a pyridazinone, a primary alcohol and a tertiary amino compound.'}"
+O=[N+]([O-])c1nc(Br)n(F)c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an N-nitro compound that is nitromethane in which the hydrogens attached to the nitrogens have been replaced by a methyl group and a 2,4-dinitro-5-oxidopyrimidin-4-yl group. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a member of N-nitro compound, a N-oxide, an organofluorine compound and a member of pyrimidines.'}"
+CN(C)c1cc(CNCCc2c[nH]cn2)nc(CNCCc2c[nH]cn2)c1,CI,0,"{'generated_text': 'The molecule is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-(dimethylamino)propyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a tertiary amino compound, a tertiary amino compound and an azamacrocycle. It derives from a spermine. It is a conjugate base of a spermine(4+).'}"
+CN(C)CCCNCc1cc(N(C)C)cc(CNCCCN(C)C)n1,CI,0,"{'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 methyl and 3-(dimethylamino)propyl groups. It is a member of guanidines, a tertiary amino compound and a monocarboxylic acid amide. It derives from a p-methoxybenzylamine.'}"
+CN(C)c1cc(CNCCS)nc(CNCCS)c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride that is the monohydrochloride salt of ethylenediamine. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains an ethylenediamine.'}"
+CN(C)c1cc(CN(CCSS(=O)c2ccccc2[N+](=O)[O-])S(=O)c2ccccc2[N+](=O)[O-])nc(CN(CCSS(=O)c2ccccc2[N+](=O)[O-])S(=O)c2ccccc2[N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by the removal of two protons from each of the sulfonic acid groups of helvolic acid. It is a conjugate base of a helvolic acid.'}
+COC(=O)C(CCSC)NCc1cc(N(C)C)cc(CNC(CCSC)C(=O)OC)n1,CI,0,"{'generated_text': 'The molecule is a dipeptide derivative that is N-(2,6-dimethylpropanoyl)-L-methionyl-L-methionine in which the hydrogen of the carboxy group has been replaced by a 2-(methoxycarbonyl)ethyl group. It is a dipeptide, a methyl ester and a carbamate ester.'}"
+CC1=CC(=O)c2c(O)cccc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 6, a methyl group at position 2 and an oxo group at position 1. It has a role as an antibacterial agent, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a cyclic ketone, a member of phenols and an aromatic ketone.'}"
+CCCCC1=NNC(=O)C1,CI,0,{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.'}
+O=c1c2c3c(sc2nc2n1N=CN(c1ccc(F)cc1)C2)CCCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional cyclopropyl, methyl and 2-(trifluoromethyl)phenyl substituents at positions 1, 6 and 8 respectively. A fungicide used for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines, an aromatic amine, a member of cyclopropanes, an organofluorine compound and a tertiary amino compound.'}"
+Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccccc1)C3,CI,0,"{'generated_text': 'The molecule is a triazoloquinoline that is [1,2,4]triazolo[3,4-b]quinoline bearing an additional oxo substituent at position 2. It has a role as a metabolite. It is a triazoloquinoline and an organoosulfur compound.'}"
+COc1ccc(N2C=Nn3c(nc4sc(C)c(C)c4c3=O)C2)cc1,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-methoxy-4-(2-oxoimidazolidin-1-yl)phenyl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in the glioblastoma cells. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a member of imidazoles, an imidazolidinone, a member of benzenes, a triazolothiadiazole and an aromatic ether.'}"
+Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccc(Cl)cc1)C3,CI,0,"{'generated_text': 'The molecule is a triazoloquinoline that is [1,2,4]triazolo[3,4-b]quinoline substited at positions 1, 5 and 8 by methyl groups and at position 2 by a 3-chlorophenyl group. A fungicide used mainly in ornamental crops to control canker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a triazoloquinoline, a N-acylpiperazine, a quinolone antibiotic and a triazoloquinoline antifungal agent.'}"
+Cc1ccc(S(=O)(=O)c2[nH]cc(-c3c[nH]c(S(=O)(=O)c4ccc(C)cc4)c3C3CCCCC3)c2C2CCCCC2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the sulfonamide nitrogen is substituted by a 1-ethyl-7-cyclohexylhepta-1,3,5-trien-1-yl group and in which the hydrogens at position 4 are substituted by methyl groups. It is an antiviral drug used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug, an anti-HIV-1 agent and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is a sulfonamide, a member of cyclohexanones and a sulfonamide antibiotic.'}"
+CCOC(=O)C1=[N+]([O-])OC2=C(O)CCCC21,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazolone derivative having an ethoxy substituent at the 2-position and an acetoxy substituent at the 5-position. It has a role as a metabolite. It is a member of 1,3-oxazoles and an ethyl ester.'}"
+CC(C(=O)ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)s1,CI,0,"{'generated_text': 'The molecule is a butenolide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione substituted by a methyl group at position 3 and an oxo group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a cyclic ketone, an enone, a butenolide and a tertiary alpha-hydroxy ketone.'}"
+Cc1cc(NCC(O)C(O)C(O)CO)c(Sc2cc(O)nc(O)n2)cc1C,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is oxoacetic acid which is substituted by a [(3,5-dihydroxypyridin-2-yl)methyl]sulfanediyl group at position 2. It is an oxo monocarboxylic acid, a member of pyridines, an olefinic compound, a primary alcohol and a secondary alcohol.'}"
+CC1C=C2C3CC(C)(C(=O)O)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CCC3(C)C12,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by methyl groups at positions 3, 5, 10, and 10, and by a 3-carboxypropan-2-yl group at position 12, a methylidene group at position 11 and an oxo group at position 12. It is a bridged compound, a cyclic terpene ketone, a monocarboxylic acid and a cyclic terpene ketone.'}"
+CC1C(OCc2ccccc2)COC(=O)N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is oxazolidine which is substituted by a cyclohexyl group at position 2. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of oxazolidines and a cyclohexylalkane.'}"
+O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCC(CO)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of indoles, a member of 1,3-thiazoles and a primary alcohol.'}"
+O=C1C(=Cc2ccccc2)NC(=S)N1CN1CCOCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by morpholin-4-yl groups, while those at positions 2 and 5 are replaced by morpholin-4-yl groups. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, a member of benzimidazoles, a thiocarbonyl compound and an aromatic ether.'}"
+COc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-methoxyphenyl and (1,3-benzothiazol-2-yl)methyl groups respectively. It has a role as a nematicide and a xenobiotic. It is a member of thiadiazoles, a member of benzenes, a member of pyridines, a thiadiazole and a monomethoxybenzene.'}"
+Cc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 2-[(5-oxo-4,5-dihydro-1H-pyrimidazol-2-yl)methyl]pyridin-2-ol carrying additional ethyl, methyl and furyl substituents at positions 3, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a pyrimidopyridazine, a member of furans, an olefinic compound, a sulfone and a tertiary amino compound.'}"
+O=C1C(=Cc2cccs2)NC(=S)N1CN1CCOCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by morpholin-4-yl groups, while that at position 2 is replaced by a 2-(morpholin-4-yl)ethyl group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, a member of benzimidazoles, a thiocarbonyl compound and an ether.'}"
+CCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O,CM,1,"{'generated_text': 'The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 1-(2-ethoxy-1,3-dihydro-2-benzofuran-4-yl)-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid. It is a conjugate base of a 1-(2-ethoxy-1,3-dihydro-2-benzofuran-4-yl)-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid.'}"
+CSc1ncc2c(C#N)c3[nH]c4ccccc4n3c(=O)c2n1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by ethyl, cyano, and methyl groups, respectively. It is a quinolone, a nitrile, a monocarboxylic acid, an organic heterotricyclic compound, a thiol and a tertiary amino compound.'}"
+COC(=O)C(C1CCC(OCc2ccccc2)C1(O)COCc1ccccc1)C(C)(O)CCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 3, a 2-hydroxypropan-2-yl group at position 2 and a methoxy group at position 6. It is isolated from the whole plant of Ballota limbata (Synthetic). It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, an ether, a member of phenols and a cyclic ketone.'}"
+CC12CC(=O)C3C(C(=O)C1)C32C,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional methyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.'}"
+COC(=O)C=CCOCC1C2CCC(=O)C21,CI,0,"{'generated_text': 'The molecule is the methyl ester of cyclohexa-2,5-dienoic acid It has a role as a metabolite. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexa-2,5-dienoic acid.'}"
+CC1(C=CCCSc2ccccc2)CC(=O)C2CC1C2(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropanecarboxylate substituted by a 3-(2-methyl-2-thienyl)prop-1-en-1-yl group at position 2. It has a role as a metabolite. It is a member of cyclopropanes, a member of thiophenes and an olefinic compound.'}"
+O=C(NCC(O)COc1ccccc1)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a secondary amino compound that is N-(2-hydroxyethyl)glycine in which one of the hydrogens attached to the nitrogen is replaced by a cyclohexylmethyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a member of phenols and a secondary amino compound.'}"
+CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by phenyl and p-(2-amino-1,3-thiazol-4-yl)phenyl groups, respectively. A fungicide, it is used for the control of a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight. It has a role as an antifungal agrochemical. It is a member of thiadiazoles, a member of 1,3-thiazoles, a biaryl, an aromatic amine and a tertiary amino compound.'}"
+Br.CC12CC(c3ccccc3O1)N1CCSC1=N2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-bromopropyl group a the N atom. It is a member of morpholines and an organobromine compound. It derives from a morpholine.'}
+Br.CC12CC(c3ccccc3O1)N1CCCSC1=N2,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a member of thioxanthenes and a member of piperidines.'}"
+CCN(CC)C1C(=O)NC1C#Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of 4-cyano-1,2-dihydropyridine-3-carboxylic acid with the primary amino group of N-ethylpiperidine. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug and a beta-adrenergic agonist. It is a piperidinecarboxamide, a tertiary amino compound and a tertiary carboxamide.'}"
+c1ccc2c(c1)sc1nccc3ccnc2c31,CI,0,{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a bromo group at position 10. It has a role as a metabolite. It is a member of phenothiazines and an organobromine compound. It derives from a hydride of a 10H-phenothiazine.'}
+CC(C)C(=O)NCCC(CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of 3-(isopropyloxy)-4-methylbutanoyl. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester, a volatile organic compound and a carbamate ester.'}"
+NC(=O)c1ncn2c1CNC(=O)C2,CI,0,"{'generated_text': 'The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.'}"
+CCOc1ccc(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2ccc(OCC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[(4-ethoxy-3-oxocyclohexyl)carbamoyl]phenyl group. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an anti-HIV-1 agent. It is a member of quinazolines, a member of cyclohexanones, an aromatic ether, a secondary amino compound, a tertiary amino compound and an olefinic compound.'}"
+CNc1ncnc2c1cnn2CCCCO,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.'}"
+O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)C1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-(2-hydroxyethyl)pyrrolidin-2-one in which the amide hydrogen is replaced by a [2-(1,3-benzothiazol-2-yl)ethyl]amino group. 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 member of pyrrolidin-2-ones, a member of benzothiazoles, an aromatic amine and a benzamide fungicide.'}"
+O=C(c1ccco1)N(C(=S)OCc1ccccn1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-sulfonylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 1,2-dithiolan-3-yl group, while a hydrogen attached to the other nitrogen is replaced by a 3-(pyridin-2-yl)propyl group. It has a role as an antineoplastic agent. It is a member of N-sulfonylureas and a member of pyridines.'}"
+CN1CCc2c(sc3nc(Nc4ccccc4)n(N)c(=O)c23)C1,CI,0,"{'generated_text': 'The molecule is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a 1-methylpyrazol-4-yl group and in which the amino substituent at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding bicyclic ketone. A potent inhibitor of midasin which is used (as its hydrochloride salt) for the treatment of pulmonary hypertension. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an antihypertensive agent. It is a member of pyrazoles and a triazinoindole. It is a conjugate base of an aprazidine(1+).'}"
+Cc1ccc(Cl)c2c(=O)c3ccc([N+](=O)[O-])cc3sc12,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.'}"
+OCC1(C(F)(F)F)OC(n2cnc3c(O)ncnc32)CC1O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,2-difluoro-1,3-oxazolidine-3-carboxylic acid substituted by a 3-hydroxy-3-(trifluoromethyl)propyl group at position 5. It is a member of oxazolidines, a secondary alcohol, a member of phenols and a tertiary alcohol.'}"
+Br.C(=Cc1ccc(-c2cn3cc(C=CC=NNC4=NCCCN4)ccc3n2)cc1)C=NNC1=NCCCN1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethyl]phenyl groups, respectively. It is a member of quinazolines, a member of piperidines, a member of pyridines, a member of toluenes and a member of guanidines.'}"
+Cl.N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.'}"
+COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCC4)cc1,CI,0,"{'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-methoxy-2-oxoethyl group at position 1 and by a pyridin-4-yl group at position 3. It is an active metabolite of riociguat and a soluble guanylate cyclase activator. 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 pyridines, a biaryl and an aromatic ether.'}"
+N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCCCC3,CI,0,"{'generated_text': 'The molecule is a triazolotriazolium ion that is [1,2,4]triazolo[1,5-c][1,3,5]triazolo[3,4-a][1,3,5]triazine with a methyl substituent at position 2. 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 triazolotriazolium ion and a triazolotriazolium ion.'}"
+N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCCCC3,CI,0,"{'generated_text': 'The molecule is a triazolotriazolo[4,3-a][1,4]benzodiazepine having a methyl substituent at the 1-position, a cyclohexylmethyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.'}"
+Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCCC4)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by cyclohexyl, methyl and cyclohexyl groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an aromatic amine and a member of cyclohexanols.'}"
+O=C1c2cccnc2S(=O)(=O)N1c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a methyl and bromo groups, respectively. It is a sulfone, an organobromine compound and a member of phthalazines.'}"
+CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)ethylamine with the amino group of acetamide. It is a member of acetamides, a dichlorobenzene and a carboxamide. It derives from a 1-(2,4-dichlorophenyl)ethylamine.'}"
+CN(C)C=Cc1ccncc1,CI,0,{'generated_text': 'The molecule is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.'}
+CSc1nncc2[nH]cnc12,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole substituted by a methylsulfanyl group at position 4. It has a role as a metabolite. It is a member of imidazoles and a sulfoxide.'}
+O=C(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is an optically active form of naphthalene having 1,2-benzoxazol-3-yl and 2,4,5,6-tetrahydropyridin-3-yl groups at positions 1 and 4 respectively. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a member of 1,2-benzoxazoles, a tertiary amino compound and an aromatic ketone.'}"
+O=C(CN1CCCCC1)c1ccc2[nH]c(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a pyrrolate ester obtained by formal condensation of the carboxy group of 5-(piperidin-1-yl)pyrrole-3-carboxylic acid with the hydroxy group of pyrrolidine. It has a role as a vasodilator agent, a platelet aggregation inhibitor, an antihypertensive agent and a cardiovascular drug. It is a member of pyrroles, a member of piperidines, a pyrrolecarboxylic acid and a tertiary amino compound.'}"
+O=c1[nH]c2ccc(CC(=S)N3CCCCC3)cc2s1,CI,0,{'generated_text': 'The molecule is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by mercapto groups. It has a role as a metabolite. It is a sulfoxide and a member of pyrroles.'}
+O=c1[nH]c2ccc(CC(=S)N3CCN(c4ccccc4)CC3)cc2s1,CM,1,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-thiocyclohexyl group. It is a thienopyridine, a thienopyridine and a thienopyridine.'}"
+COc1cc(C=C2CCC(C)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC,CI,0,"{'generated_text': ""The molecule is a methoxyisoflavanone that is isoflavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 2'. It is a methoxyisoflavanone and a member of hydroxyisoflavanones. It derives from an isoflavanone.""}"
+CC1CCC(=Cc2ccc(F)cc2)C(=O)C1=Cc1ccc(F)cc1,CI,0,"{'generated_text': ""The molecule is an aromatic ketone that is 2-fluoro-4'-methylcyclohexa-1,3-diene in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-methyl-hept-5-en-2-yl group. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of monofluorobenzenes and an aromatic ketone.""}"
+COc1ccc(C=C2CCC(C)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is decahydronaphthalene substituted by methoxy groups at positions 2 and 9, methyl groups at positions 4 and 8 and a hydroxy group at position 1. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a diterpenoid, a member of methoxybenzenes and a member of phenols.'}"
+CC1CCC(=Cc2ccc(N(C)C)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1,CI,0,"{'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 methyl and 2,2,4-trimethylpentan-3-yl groups. A histamine H1 antagonist. It has a role as a H1-receptor antagonist. It is a tertiary amino compound, a tertiary carboxamide and a member of pyridines.'}"
+COC(=O)C1CC([Se]c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of selenomethionines resulting from the formal condensation of the carboxy group of 3,4-dimethylselenomethionine with methanol. It is a member of selenomethionines and an organoselenium compound.'}"
+CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridinemonocarboxylic acid that is 4-(dimethylamino)-2-pyridine-3-carboxylic acid which is substituted at position 5 by a 3,5-dimethylhydrazinyl group and at position 6 by a 4,5-dihydro-1H-imidazol-2-yl group (the 5S-enantiomer). It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.'}"
+CCSC1=NC(=Cc2ccccc2O)C(=O)N1,CI,0,{'generated_text': 'The molecule is a thioxanthene derivative having a hydroxy substituent at the 2-position and a 2-hydroxypropyl substituent at the 10-position. It has a role as a central nervous system depressant and a sedative. It is a member of phenols and a thioxanthene derivative.'}
+COC(=O)C(C)Sc1nc2cc(Cl)ccc2s1,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is 2-(aminomethyl)-2-methylpropane-1-sulfonamide in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-4-methoxyphenyl group. It is an organochlorine compound, an organosulfur compound, a methyl ester and a member of monochlorobenzenes.'}"
+Cc1cc(C)n(-c2nc(O)c3ccccc3n2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4,5-tetrahydropyrazine substituted at position 1 by a cyclohexyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazines and a cyclohexylalkane.'}"
+CC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 1-acetoxypropan-2-yl group and at position 4 by a p-acetylphenyl group. A pro-herbicide (by hydrolysis of the ethyl carbonate group to afford the corresponding 2-hydroxypyridazinone), it is used as a pre- or post-emergence control of broad-leaved weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridazinone, a member of acetamides and a tertiary amino compound.'}"
+CC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a 1-acetyl-2-bromo-3-fluoromethyl group at the 1-position, a methyl group at the 6-position and a methyl substituent at the 8-position. It has a role as a sedative. It is a triazolobenzodiazepine and an organobromine compound.'}"
+CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-oxopropanoyl group at position 3 and by an ethoxycarbonyl group at position 5. It is a pyrazolopyridazine, an ethyl ester, a hydrazone and a pyridazinone.'}"
+CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-oxo-2H-tetrazol-5-yl)nitrilo groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of tetrazoles, a triazole insecticide, an ethyl ester, a tertiary amino compound and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole.'}"
+CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(2-cyano-3,3-dimethylpropyl)amino]methyl-1,2-oxazole-3-carboxylic acid with ethanol. It has a role as a proherbicide. It is a member of isoxazoles, a nitrile, an aromatic ether, a member of pyridines, a tertiary amino compound and an ethyl ester.'}"
+CC(C)Nc1n[nH]c(=O)n1C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has a role as a herbicide. It is a member of triazoles and a carbohydrazide.'}"
+COc1ccc(-n2c(=O)n(C)c(=O)n2-c2ccc(OC)cc2)cc1,CI,0,"{'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-methoxy-2-oxoethyl group at position 1 and by a 4,5-dimethoxy-2-oxoethyl group at position 3. It is an aromatic ether, a member of pyrazolopyridines, a tertiary amino compound, a member of pyrazoles and a biaryl.'}"
+COc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.'}"
+CC(=O)Nc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1,CI,0,{'generated_text': 'The molecule is an N-acetyl-D-amino acid in which the amino acid is D-proline. It is a tautomer of a N-acetyl-D-proline zwitterion.'}
+COc1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)n(C)c(=O)n23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 3-(2-hydroxy-4-methoxyphenyl)-3-oxoprop-1-en-3-yl group. It is a potent inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azabicycloalkane, a member of ureas, an aromatic ether and a tertiary amino compound. It is a conjugate base of a tetrahydropapaverine(1+).'}"
+O=C1N(C2CCCCC2)C(=O)N1C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by cyclohexyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antibacterial agent and a metabolite. It is a pyridone, a cyclic hydroxamic acid and a pyridone antifungal drug.'}"
+N#CCc1nc(C#N)c(N)o1,CM,1,{'generated_text': 'The molecule is a hydroxynitrile that is pyridine substituted by a hydroxy group at position 4. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a hydroxynitrile and a one-carbon compound.'}
+CN(C)CCON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a 2-(dimethylamino)ethyl group at position 6 and a hydroxy group at position 11. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound.'}"
+Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccc([N+](=O)[O-])s4)c3nc12.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetramethylrhodamine ethyl ester(1+) as the counterion. It has a role as a fluorochrome. It contains a tetramethylrhodamine ethyl ester(1+).'}
+N#CC(C#N)=C1CCCS(=O)(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and cyano groups, respectively. It is a nitrile, a member of pyridines, a sulfone and a member of pyridines.'}"
+COc1cc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-(4-methoxy-3-oxo-3,3-dihydro-2H-tetrazol-5-yl)ethyl group and in which the sulfonamide nitrogen is substituted by a 2-(4-methoxy-3-oxopropyl)ethyl group. It is a selective antagonist for ophthalmology. It has a role as a sulfonamide antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sulfonamide, a member of tetrazoles, an aromatic ether, a sulfone and a member of benzenes.'}"
+Cn1c(=O)n2n(c1=O)Cc1cccc3cccc(c13)C2,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2,5,6-tetrahydro-4H-pyrazolo[4,3-c]quinoline which is substituted at position 2 by a methyl group and at position 8 by a cyclohexyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, candidiasis, and sporotrichosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a pyrazoloquinoline, a tertiary amino compound and an olefinic compound.'}"
+CC(C)(C)n1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)n2c1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]pyridine which is substituted at positions 2 and 4 by phenyl and nitroso groups, respectively. It is a metabolite of the anticancer drug, alogliptin. It has a role as a marine xenobiotic metabolite. It is an organic heterotricyclic compound, a lactam, a tertiary amine and an organonitrogen heterocyclic compound.'}"
+CC(C)(C)N1C(=O)[N-][N+](=C(C(c2ccccc2)=[N+]2[N-]C(=O)N(C(C)(C)C)C2=O)c2ccccc2)C1=O,CI,0,{'generated_text': 'The molecule is an organic cation that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.'}
+Cc1cc(C)c(-n2[nH]c(=O)n(C)c2=O)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is pyrimidin-2(1H)-one substituted by a cyclohex-1-en-1-yl group at position 4 and methyl groups at positions 3, 6, and 8. It is a metabolite of the mycotoxin ochratoxin A. It has a role as a marine xenobiotic metabolite. It is a cyclohexene and a member of pyrimidones.'}"
+COC(=O)N1N=C(c2ccccc2)C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(2,6-dioxopiperidin-3-yl)-1H-pyrazol-3-yl]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 member of pyrazoles, a carbamate ester, an enol ether, an enol and a methyl ester.'}"
+CC(C)(C)n1c(=O)[nH]n(C2NN=Cc3cccc4cccc2c34)c1=O,CI,0,"{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of the N-terminal carboxamide group of ivabradine. It is a metabolite of ivabradine. It has a role as a marine xenobiotic metabolite. It is a tetracyclic diterpenoid, a tertiary amine oxide and an organic heterotetracyclic compound. It derives from an ivabradine.'}"
+Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1C,CI,0,"{'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 morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.""}"
+CN=C(n1ccnc1)n1ccnc1,CI,0,{'generated_text': 'The molecule is a tetramine that is tetramine in which the hydrogens attached to the nitrogens are replaced by methyl groups. It has a role as a metabolite. It is a tetramine and a member of methylpyridines.'}
+Cc1ccc(NC(=O)c2ccccc2)c(=O)o1,CI,0,{'generated_text': 'The molecule is a pyrrolidinemonocarboxylic acid that is isonicotinic acid with an oxo substituent at position 2. It has a role as a metabolite. It derives from an isonicotinic acid.'}
+Cc1cc(C)c(NC(=O)c2ccccc2)c(=O)o1,CI,0,{'generated_text': 'The molecule is a pyrrolidinemonocarboxylic acid that is isonicotinic acid which is substituted by a methyl group at position 2 and by a cyclohexyl group at position 5. It has a role as a plant metabolite. It is a pyrrolidinemonocarboxylic acid and a beta-amino acid.'}
+Cn1ccc(C(=O)N2CCSC2=S)c(OCc2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dioxoimidazolidin-1-yl and cyclohexyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a member of cyclohexanones, a member of thiadiazoles, an imidazolidine-2,4-dione and an olefinic compound.'}"
+O=C(c1cccc(OCc2ccccc2)c1OCc1ccccc1)N1CCSC1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole substituted at positions 2 and 4 by 2,4-difluorophenyl and 4-methoxyphenyl groups respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of 1,3-thiazoles, a member of benzenes and a methyl sulfide.'}"
+O=C(NCCCN(CCCCN(CCCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O)c1cc(S(=O)(=O)O)cc(O)c1O,CI,0,"{'generated_text': 'The molecule is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.'}"
+COc1nc(N(C)C)nc2c1n(C)c[n+]2C.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a 3,7-dimethyl-2,6,7,8-tetramethyl-1,2,3,4-tetrahydropyrimidin-5-ium. It derives from a hydride of a 4H-pyrimidino[2,3,4-kl]acridinium.'}"
+CNc1nc(OC)c2c(n1)[n+](C)cn2C.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt having 3,7-bis(dimethylamino)tetrazolium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)tetrazolium.'}"
+COc1nc(N)nc2c1n(C)c[n+]2C.[Cl-],CI,0,"{'generated_text': 'The molecule is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a 3,6-diamino-7-(dimethylamino)phenothiazin-5-ium.'}"
+COc1ccc(N=C(CS(=O)c2ccc(C)cc2)C(F)(F)F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of isothiocyanates that is 4-methoxyisothiocyanatobutane in which the hydrogens attached to the nitrogen are replaced by methyl and trifluoromethyl groups. It is an isothiocyanate, an organofluorine compound, a sulfone and a member of (trifluoromethyl)benzenes. It derives from a hydride of a propane.'}"
+O=C(Nc1cc2c(=O)oc3ccccc3c2oc1=O)c1cccnc1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam.'}"
+COc1nc2sc3c(c2c(=O)n1CCCSSCCCn1c(OC)nc2sc4c(c2c1=O)CCCC4)CCCC3,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-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-benzothiazole-2-thiol.'}"
+CC1=NNC(=O)C1C(CC(=O)c1c[nH]c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is 5-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by methyl, 4,5-dihydro-1H-imidazol-2-yl, and oxo groups, respectively. It is a major component of venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a pyridopyrimidine, an imidazolone, a monocarboxylic acid and a member of imidazolines.'}"
+CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN(c2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2,3-dihydropyrido[1,2-a]pyrimidine substituted at position 6 by a 1-hydroxy-4-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyridin-3-yl group. It is a pyridopyrimidine, an aromatic amide, a member of pyridines, a ring assembly and a member of cyclopropanes.'}"
+CC1=NNC(=O)C1C(CC(=NO)c1c[nH]c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a 5-membered cyclic hydroxamic acid that is 5-methyl-1H-pyrazol-3-one in which the hydrogens at positions 4 and 5 are substituted by hydroxy and methyl groups, respectively. It is a member of pyrazoles and a 5-membered cyclic hydroxamic acid.'}"
+COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)n(CCCN(C)C)c(=S)n4CCCN(C)C.Cl,CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetramethylrhodamine cation as the counterion. It has a role as a fluorochrome. It contains a tetramethylrhodamine cation.'}
+CN(C)CCn1c(=O)n(CCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of alogliptin and hydrogen chloride. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anti-inflammatory agent, a neuroprotective agent, a nicotinic acetylcholine receptor agonist, a serotonergic antagonist and a vasodilator agent. It contains an alogliptin(1+).'}"
+Br.CC1CCCCN1CC(=O)c1ccc2c(c1)Sc1ccccc1O2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-bromophenyl, methyl, and cyclohexyl groups, respectively. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of 1-benzothiophenes and a N-alkylpyrrolidine. It derives from a hydride of a 1-benzothiophene.'}"
+S=C(Cc1ccc2c(c1)Sc1ccccc1O2)N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-(morpholin-4-yl)-2-(morpholin-4-yl)ethyl group. It is an organosulfur heterocyclic compound, a member of benzothiazoles, a tertiary amino compound, a member of morpholines and an olefinic compound.'}"
+CSC(Cc1ccc2c(c1)Sc1ccccc1O2)=[N+]1CCOCC1.[I-],CI,0,"{'generated_text': 'The molecule is an organic iodide salt that has 3-(trimethylsilyl)-1-ethyl-1,3-benzothiazol-2(3H)-one as the counterion. It has a role as a fluorochrome, an anthelminthic drug and an antibacterial agent. It is an organic iodide salt and a member of 1,3-benzothiazoles. It contains a trimethylsilyl group.'}"
+Fc1ccccc1C=[N+]1N=C(c2ccncc2)[OH+][Cu-3]12[OH+]C(c1ccncc1)=N[N+]2=Cc1ccccc1F,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion consisting of a central nitrogen atom covalently bound to three 3-(trifluoromethyl)phenyl groups. It is a quaternary ammonium ion and a member of pyridazines. It is a conjugate acid of a rosyloxyfolate.'}
+Fc1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(F)c2)c1,CI,0,{'generated_text': 'The molecule is a quaternary ammonium ion consisting of a tetracyclic skeleton with a cyclopropyl moiety at the 1-position and a 4-(dimethylamino)styryl group at the 4-position. It has a role as a fluorochrome. It is an organic cation and a quaternary ammonium ion.'}
+FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Cu-3]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion consisting of a tetramido-N-[(9-cyclopropyl-1,3,5-triazin-2-yl)methyl]trifluoromethyl group bonded to the nitrogen of 1,3,5-triazine. It is a quaternary ammonium ion and an organofluorine compound.'}"
+FC(F)(F)c1cccc(C=[N+]2N=C(c3ccncc3)[OH+][Ni-2]23[OH+]C(c2ccncc2)=N[N+]3=Cc2cccc(C(F)(F)F)c2)c1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion consisting of a mixture of (three)-E- and (threeZ)-fluoro-1,1-dihydro-2H-naphthyridin-2-one ions in a 1:1 ratio. It is a quaternary ammonium ion and an organofluorine compound.'}"
+CCCCCCCCCCCCCCCCCCOP1(=O)OCCO1,CI,0,"{'generated_text': 'The molecule is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octadecyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n  8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octadecyl ether.'}"
+O=C(c1ccccc1)n1cc(-c2ccccc2)c2c(O)ncnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 3,4-dihydroxyphenyl group at position 1 and a 1H-pyrrol-2-yl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of pyrroles, a member of resorcinols and a secondary alcohol.'}"
+CCOC=Nc1[nH]c(C)c(Cc2ccccc2)c1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-cyano and p-tolyl groups. A prodrug that is converted to the active metabolite, p-toluic 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 cyclooxygenase 2 inhibitor and a prodrug. It is a nitrile and a nitrile.'}"
+Nc1ccccc1C(=O)NNC(=O)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a tripeptide composed of glycine, glycine and L-tyrosine residues joined in sequence. It has a role as a metabolite.'}"
+N=c1[nH][nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)nc(S)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole which is substituted at positions 4 and 5 by 2,4-dichloroanilino and methyl groups, respectively. A fungicide, it is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is an aromatic amine, a dichlorobenzene, a member of thiadiazoles, a thiadiazole antifungal agent and a dicarboximide fungicide.'}"
+CSc1c(C#N)c(=O)n(N)c2c1c(C)nn2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methyl(cyano)methyl group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an organic sulfide. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).'}"
+CSc1[nH][nH]c(=N)c1C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, a radical scavenger and an antioxidant. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion.'}"
+CC1(C)C=Cc2c(cc3oc4ccc5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone.""}"
+O=C(Nc1cnc(O)nc1O)c1ccc(S(=O)(=O)F)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of 1,3,5-triazine having a methoxy substituent at the 6-position and a 4-sulfophenyl group at the 3-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of 1,3,5-triazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+COC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O,CI,0,"{'generated_text': 'The molecule is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enoate ester, a tertiary alcohol and a carbamate ester.'}"
+COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)N2CCCC2C(=O)N1,CI,0,"{'generated_text': ""The molecule is an organic heterotricyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 2 and 3 respectively. An inhibitor of HIV-1 integrase. It has a role as a HIV-1 integrase inhibitor and an antiviral drug. It is a cyclic ketone, a member of pyrroles, a carbamate ester, an organic heterotricyclic compound, a monocarboxylic acid amide, a beta-diketone and a bridged compound.""}"
+COc1ccc(C2C3COC(=O)C3C(C#N)=C3Sc4ccccc4N32)cc1,CI,0,"{'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-methoxyethyl)thio and cyclohexyl groups respectively. It is a beta-lactam, an azabicycloalkane, an ether, an aliphatic sulfide and a tertiary amino compound.'}"
+CC(C)(C)C#C[IH2]1OC(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is an iodoarene that is cyclohex-3-en-1-one substituted by a tert-butyl group at position 4 and a methyl group at position 2 (the 2R,4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an iodoarene, a cyclic ketone and an iodoarene.'}"
+Br.NC1=CN2c3ccccc3N(CC(=O)O)C2C=C1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenoxazines that is 10H-phenoxazine substituted at positions 1 and 3 by carboxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a member of phenoxazines, a beta-amino acid and an aromatic amino acid. It is a conjugate acid of a 10H-phenoxazine-1,3-dicarboxylate.'}"
+CC(=C(C(=O)O)C(=O)O)c1cc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1O,CI,0,"{'generated_text': 'The molecule is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid.'}"
+CCOC(=O)C(=O)CC(=O)C1=C(c2ccccc2OC)CC(c2cccs2)=CC1=O,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted to the its ethyl ester. It is used as a prodrug for the angiotensin-converting enzyme inhibitor licodione (ACE inhibitor) licodione in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a beta-diketone, an aromatic ether, a methyl ketone, a member of thiophenes and an ethyl ester. It derives from a licodione.'}"
+CCOC(=O)C1=C(C)C2C=C(c3cccs3)CC(c3ccc(Cl)cc3)=C2OC1=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(3-chloro-4-methylphenyl)pyridin-2(1H)-one with the hydroxy group of ethanol. It is a pyridinium ion, an ethyl ester and a member of monochlorobenzenes.'}"
+Brc1ccc(C(N=NC(=NSc2ccccc2)c2ccc(Br)cc2)=NSc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(cyclopropylmethyl)phenyl and (1,2,4-triazol-1-yl)ethyl groups. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide. It is a member of cyclopropanes, a member of sulfamides, a member of triazoles, a tertiary amino compound and an olefinic compound. It derives from a sulfamide.'}"
+CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnn(-c6ccc(F)cc6)c5NC4(C)CCC32)C1,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(6-acetoxy-1-methyl-2-oxo-1,2-dihydropyrano[3,4-b]indol-1-yl)propan-2-ol with acetic acid. It has a role as a plant metabolite. It is a member of acetamides, a pyranobenzene, an oxacycle, a member of pyrroles, a tertiary amino compound and an acetate ester.'}"
+CCCCCCOc1ccc(C(=O)NOCc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a hydroxamic acid resulting from the formal condensation of the carboxy group of N-hydroxy-3-methylpentanoic acid with the nitrogen of hydroxylamine. It is a secondary alcohol and a hydroxamic acid.'}
+CNc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC1CO,CI,0,"{'generated_text': 'The molecule is a pyrrolidine N-oxide that is pyrrolidine N-oxide which is substituted by a nitro group at position 2 and by a 2-hydroxyethyl group at position 5. It is a pyrrolidine N-oxide, a C-nitro compound and a primary alcohol.'}"
+COC(=O)C1CC(O)CN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidinones that is N-(methoxycarbonyl)pyrrolidin-2-one which is substituted at positions 3 and 5 by nitro groups. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a member of pyrrolidin-2-ones and a C-nitro compound.'}"
+CNc1cc(N)ccc1C(=O)N1CCCC1CO,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide obtained by formal condensation of the carboxy group of 5-methylpyrrolidine-2-carboxylic acid with the amino group of 1-(2-aminoethyl)-2-methylpropan-1-amine. It is a pyrrolidinecarboxamide, an aromatic amide, a primary amino compound and a secondary amino compound.'}"
+Cn1c2ccccc2n2c3ccccc3c(=S)c(C#N)c12,CI,0,{'generated_text': 'The molecule is a naphthalene compound having a cyano substituent at the 1-position and an alkyne group at the 3-position. It has a role as a carcinogenic agent and an allergen.'}
+CSc1c(C#N)c2n(c3ccccc13)c1ccccc1[n+]2C.Cc1ccc(S(=O)(=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of tetramethylrhodamine sulfonic acid. It is a conjugate base of a tetramethylrhodamine sulfonic acid.'}
+O=[N+]([O-])c1ccc2nc3ccc([N+](=O)[O-])cn3c2c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent. It is a C-nitro compound, a member of isavuconazonium betaine, a tertiary amino compound and an organic sulfate. It is a conjugate base of an isavuconazonium sulfate(1+).'}"
+NC1=CN2c3ccccc3N(CC(=O)N3CCOCC3)C2C=C1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-(morpholin-4-yl)ethyl substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, a member of morpholines, an aromatic ether, an aromatic amine and a delta-lactam.'}"
+CCOC(=O)c1c(C)nn2c1ccc1ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 5,6-dihydro-4H-pyrido[2,3-b]indole which is substituted at positions 2 and 4 by ethoxycarbonyl and methyl groups, respectively. A proinsecticide (by hydrolysis of the ethyl carbonate group to afford the corresponding 2-ene), it was used to control weeds in rice paddy fields. It has a role as a proinsecticide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an organic heterobicyclic compound, an ethyl ester and a gamma-lactam.'}"
+Cc1cn(C2OC(CO)C(CC(N)=O)C2O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 5-(hydroxymethyl)-4-oxo-2-furoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(hydroxymethyl)-4-oxo-2-furoic acid.'}
+CCc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O,CA,1,{'generated_text': 'The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.'}
+CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4cc(O)ccc4n(c1=O)c23,CI,0,"{'generated_text': ""The molecule is an organic heterotetracyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyamino)-5,6,7,8-tetrahydro-1,4-benzodioxin-2-yl]nitrilo group at position 2 and by a trans-4-methylpiperazin-1-yl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has a role as an antineoplastic agent, an apoptosis inducer, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary amino compound, a tertiary amino compound, a naphthodioxine, a primary amino compound and an organic heterotetracyclic compound.""}"
+CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 1, 3, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(2-).'}"
+O=[N+]([O-])C(=Cc1cccs1)C(=Cc1cccs1)[N+](=O)[O-],CI,0,{'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 thiophenes and a C-nitro compound.'}
+COc1ccc(C=C(C(=Cc2ccc(OC)cc2)[N+](=O)[O-])[N+](=O)[O-])cc1,CI,0,"{'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 methoxy group, while the am no group is substituted by a 4-nitrophenyl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat of the next generation of growth. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a C-nitro compound, a secondary amino compound, a substituted aniline and an aromatic ether.'}"
+CCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O)C(C)O)C(C)CC)C(C)CC)C(C)C)C(C)O)C(C)CC)C(=O)NCC(N)=O,CI,0,{'generated_text': 'The molecule is a tetrapeptide that is an arginyl residue in which the amino terminus has been acylated by the fourteen membered peptide Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys. It is a tetrapeptide and a peptide hormone. It derives from an Asp-Asp-Arg-Lys-Pro-Ala-Pro-Arg-Lys.'}
+CCOC(=O)C12C3C=CC(CC3)C1(C(=O)c1ccccc1)C(=O)C(=O)N2c1ccccc1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, ""spirotetramat-enol"") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.'}"
+CC(=O)OCC1OC(OCC2OC(N3C(=S)NC(C(O)C(O)C(O)CO)C3O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thiazolopyrimidine that is the amide obtained from formal condensation of the carboxy group of 2-(2-hydroxypropan-2-yl)-7-oxo-4,7-dihydrothiazolopyrimidine-3-carboxylic acid with the amino group of 3-amino-4,5-dihydroxy-2-(methoxycarbonyl)-7-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-4,9-dihydro-2H-pyrimidin-1-one. Used for the treatment of patients with unresectable or metastatic melanoma. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a thiazolopyrimidine, an aromatic ether, a carboxylic ester, an oxacycle, a member of phenols, an enol ether, a cyclic ketone and a tertiary alcohol.'}"
+CC(=O)c1cc2sc3ccccc3c2[nH]1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a methyl group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to recover. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone and a cyclic ether. It is a conjugate base of a ketotifen(1+).'}"
+CC1OC(=O)C2N=NN(Cc3ccccc3)C12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxadiazoles that is 1,2,4-oxadiazole which is substituted at positions 3 and 5 by phenyl and methyl groups, respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide.'}"
+CCOC1=NC(O)c2cccn2-c2sccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-anilinopyrimidin-4-yl group at position 3. It is a member of pyrazoles, an aromatic ether, a member of pyridines and an organosulfur compound.'}"
+CNC1=Nc2ccccc2C(=S)N2CSCC12,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a methylthio group, at position 6 by a methyl group and at position 7 by a cyclohexyl group. It is a thienopyrimidine, an aryl sulfide and a member of cyclohexanols.'}"
+CC1(C)OC(CO)C(C(O)C(O)C2SCCCS2)O1,CI,0,{'generated_text': 'The molecule is an oxalate ester that is a 1-hydroxy-2-(methylsulfanyl)propanoate that has R configuration. It is a conjugate base of a (R)-pantothenic acid. It is an enantiomer of a (S)-pantothenate.'}
+COC(=O)C(C)(C)OCc1ccc(C2NC(=O)N(c3cccc(Cl)c3)C(=O)N2c2cccc(Cl)c2)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(2,6-dichlorobenzoyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, a pyridinecarboxamide, a dichlorobenzene, a carbamate fungicide and a methoxycarbanilate strobilurin antifungal agent.'}"
+COC(=O)N1CC2C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C21,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heteropentacyclic compound. It derives from a canthin-6-one.'}"
+COc1cc2c(cc1OC)C1C=NC(C2)c2cc(OC)c(OC)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.'}"
+CC12CCC(C(=O)OC1=O)C(C)(C)O2,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CC12CCC(C(=O)O1)C(C)(C)O2,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CCOC(=O)NC1CS(=O)(=O)CC1Cl,CI,0,"{'generated_text': ""The molecule is a Good's buffer substance, pKa = 7.5 at 20 °C. It is a member of ethanolamines, an organosulfonic acid and a TES. It derives from a taurine. It is a tautomer of a N-tris(ethanesulfonyl)methyl-2-ammonioethanesulfonate.""}"
+CC=C1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1=S,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-methyl-5-(trimethylsulfanyl)-1,3-oxazolidine-4-carboxylic acid with methanol. A herbicide used for the control of annual grass weeds in cereals and oilseed rape. It has a role as a herbicide and a synthetic auxin. It is a methyl ester, a member of isoxazoles and a thioester. It derives from a 2-methyl-5-(trimethylsulfanyl)-1,3-oxazolidine-4-carboxylic acid.'}"
+Fc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 2,3,4,9-tetrahydroquinoline which is substituted at position 4 by a 2-chloro-5-methoxy-2-methylphenyl group. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monochlorobenzenes.'}"
+Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NC(c1ccccc1)C(C#N)S2(=O)=O,CI,0,"{'generated_text': 'The molecule is a naphthalenesulfonamide that is naphthalene-1-sulfonamide substituted by a (2-cyano-3,4-dimethylnaphthalen-1-yl)methyl group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a naphthalenesulfonamide, a member of naphthalenes, a nitrile and a member of ureas.'}"
+Cc1ccc(S(=O)(=O)c2ccsc2NC(=O)C(F)(F)F)cc1,CI,0,"{'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 trifluoromethyl group. It is a metabolite of the agrochemical triflufen. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of sulfamides and a tertiary carboxamide. It derives from a sulfamide.'}"
+O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a phosphonium ylide that is 2-(trimethylazaniumyl)ethene in which the nitrogen has been converted to the corresponding carboxylic acid. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a phosphonium ylide and an isopropyl ester. It derives from a 2-(trimethylazaniumyl)ethene.'}"
+O=C(O)C12C3C4(C(=O)O)C1C1(C(=O)O)C2C3(C(=O)O)C41,CI,0,"{'generated_text': 'The molecule is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotetracyclic compound and an oxacycle.'}"
+CCOC(=O)C1C(c2ccc(OC)cc2)c2c(n[nH]c2O)CC1(C)O,CI,0,"{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary hydroxy group of the anti-inflammatory drug, E3040. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an E3040.'}"
+CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(O)OCC,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxy-5-(5-hydroxy-2-methoxyphenyl)pyrrolidine-1-carboxylic acid with ethanol. It is an ethyl ester, a member of pyrrolidines, a tertiary alcohol, a member of phenols and a member of monohydroxypyridines.'}"
+CCOC(=O)C1C(c2ccc(O)c(OC)c2)c2c(n[nH]c2O)CC1(C)O,CI,0,"{'generated_text': 'The molecule is the ethyl ester of timolol. A beta-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of timolols, a tertiary alcohol and an ethyl ester. It derives from a timolol.'}"
+C=CCOc1ccc(C2c3c(n[nH]c3O)CC(C)(O)C2C(=O)OC)cc1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,6H-pyrido[4,3-b]carbazole carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a cyclic ketone, a bridged compound, a tertiary alcohol and a methyl ester.'}"
+CCCCCC=C(c1ccc(OC)c(C(=O)OC)c1)c1ccc(OC)c(C(=O)OC)c1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of o-orsellinic acid with methanol. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a methyl ester and a member of o-orsellinic acids. It derives from an o-orsellinic acid.'}"
+c1ccc(Cc2cccc3cc(-c4ccc(-c5ccccc5)cc4)[nH]c23)cc1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is 6,7-dihydro-14H-pyrido[1,2-a:3,4-b']diindole substituted by methyl groups at positions 3 and 9 and a hydroxy group at position 1. It has a role as a plant metabolite. It is an organic heteropentacyclic compound and a member of phenols.""}"
+CCOC(=O)c1ccc(-c2onc(C)c2Br)[nH]1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyrazine-2-carboxylic acid with ethanol. It has a role as a proherbicide, a proinsecticide and a pronematicide. It is an ethyl ester, a member of pyrazines and a bromoindole. It derives from a pyrazine-2-carboxylic acid.'}"
+CCc1c(Cc2cc(C)cc(C)c2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O,CA,1,{'generated_text': 'The molecule is an organoselenium compound that is alanine in which the hydrogen at position 4 is replaced by a dimethylamino group. It is an organoselenium compound and an alanine derivative.'}
+Cc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O,CM,1,{'generated_text': 'The molecule is an organoammonium salt resulting from the mixture of equimolar amounts of nitric acid and triethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.'}
+CSC1C(=O)Nc2ccc3ccccc3c21,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a methyl group at position 2. It is a metabolite of the drug thienopyridine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of thiophenes, a thienopyridine and a monocarboxylic acid.'}"
+CCOCc1c(C)cc(C)c(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2(C#N)C(=O)OCC)c1C,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is a tetracyclic compound that is 8-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid substituted by a cyano group at position 3 and a methoxycarbonyl group at position 4. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a quinoline alkaloid, a nitrile, an ethyl ester, a tertiary amino compound, an organic heterotetracyclic compound and a nitrile.'}"
+C[n+]1c2ccccc2n2c3ccccc3c(NCCc3ccccn3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).'}
+Cc1ccc(S(=O)(=O)O)cc1.Cn1c2ccccc2n2c3ccccc3c3n[nH]c(=N)c-3c12,CI,0,"{'generated_text': 'The molecule is a sulfonamide. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It derives from a sulfanilamide.'}"
+COc1cccc(CCNc2c(C#N)c3n(c4ccccc4[n+]3C)c3ncccc23)c1.Cc1ccc(S(=O)(=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of equimolar amounts of (S)-eberconazole and nitric acid. It is a conjugate base of a (S)-eberconazole(1+). It is a conjugate acid of a (S)-eberconazole.'}
+COc1cccc(CCn2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)c1,CI,0,"{'generated_text': 'The molecule is a pyrroloindole that is 1,2,3,4-tetrahydro-5H-pyrrolo[3,2,1-ij]indole which is substituted at positions 2, 3, and 5 by hydroxy, methyl, and methoxy groups, respectively. It is a pyrroloindole, a ketone, a C-nitro compound, an aromatic ether and a tertiary amino compound.'}"
+CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1,CI,0,"{'generated_text': 'The molecule is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of octahydronaphthalenes, a tertiary alpha-hydroxy ketone and a tetrapyrrole fundamental parent.'}"
+CC(C)(Oc1ccc(C2CC2Cl)cc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.'}"
+C=CCOC(OCC=C)C(Br)=CC,CI,0,{'generated_text': 'The molecule is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a bromine. It has a role as a lachrymator. It is an ether and an organobromine compound.'}
+COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)Nc1ccccc1I)OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,2-dimethylsilylbutanoic acid with the amino group of 1-(4-methoxyphenyl)ethylamine. It is a monocarboxylic acid amide, an organoiodine compound, an aromatic ether and a tertiary alcohol.'}"
+CN1C(=O)C(CC=O)(C(C)(C)C)c2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-pyrrole-2-one which is substituted at position 3 by a 2-(p-tert-butylphenyl)-2-oxoethyl group. It is a tertiary amino compound and a member of pyrroles.'}
+COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1I)OC,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by methyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1-(p-iodophenyl)ethyl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of benzenes, a cyclic acetal, an organosilicon compound, a carbamate ester, an ether, a conazole fungicide and a triazole fungicide.'}"
+COC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a methyl ester, a tertiary alcohol, a member of phenols, a tetramethoxybenzene and a methyl ester. It derives from a halauxifen.'}"
+COc1nc(O)c2nc(C(OC(C)=O)C(COC(C)=O)OC(C)=O)cnc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a [(3,5-dihydroxy-4-oxo-1,4-dihydro-2H-pyran-2-yl)oxy]methyl group at position 2 and by methoxy groups at positions 4 and 5. It is a member of oxazolidines, an ether and an olefinic compound.'}"
+COC(=O)C(Cc1ccccc1)NC(=O)N(CCNCCNC(=O)OC(C)(C)C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of N-(2,6-dimethylphenyl)-N-(2-acetamidoethyl)carbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of acetamides, a carbamate fungicide and a methyl ester.'}"
+N#CCCN(CCCCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-cyanopyridin-2-yl)amino]hexanoyl groups. It is a tripeptide, a member of ureas and a nitrile.'}"
+Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CN(O)C(N)=O)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrofolic acids that is tetrahydrofolic acid in which the hydrogens at positions 1, 3, 5, and 6 have been replaced by methyl, hydroxy, and amino groups, respectively. It is a member of tetrahydrofolic acids and a tertiary amino compound.'}"
+Cc1cn(C2CC(ONC(N)=O)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-[(4-hydroxy-3-methyl-1,3-oxazolidine-5-carboxylic acid)methyl]-2,4-dimethyl-1,3-oxazolidine in which the hydrogen attached to the nitrogen is replaced by an N-[(5-nitro-2-furyl)methylene]amino group. It has antibacterial and antiprotozoal properties, and is used as a topical antibiotic for the treatment of urinary-tract infections. It has a role as an antibacterial drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines, a nitrofuran antibiotic, an organosilicon compound, a ketone and a ketene acetal.'}"
+CCOC(=O)N1CC2(C)C=CC1C(C(=O)OC)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is ethyl naphthalene-1,3-dicarboxylate substituted by a prop-2-en-1-yl group at position 5. It is a beta-diketone, an azabicycloalkane and a methyl ester.'}"
+COC(=O)C1CC2(C)C=CC1N(C(=O)OCc1ccccc1)C2,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a carbamate ester, a benzimidazole insecticide, an aromatic ether and a methyl ester. It derives from a hydride of a 1H-benzimidazole.'}"
+C=CCN(c1cc(OC)c2[nH]c(C(=O)O)c(C)c2c1[N+](=O)[O-])S(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.1]octane-2-carboxylic acid carrying additional sulfo and 1-nitrophenyl substituents at positions 5 and 6 respectively. It has a role as a bacterial metabolite. It is an azabicycloalkane, a C-nitro compound, an olefinic compound and a nitroso compound.'}"
+COc1ccc2[nH]c(C(O)(Cc3cccnc3)Cc3cccnc3)cc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of dibenzofurans, an ether and a member of phenols.'}"
+O=C(NNC(=O)c1ccccc1Cl)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazole that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by chlorine and hydroxy groups, respectively. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,3-oxazoles, a monocarboxylic acid amide and an organochlorine compound. It derives from a 1,3-oxazol-4(5H)-one.'}"
+CC(C)[Si](OC12CCC(CC1O)CC2CO)(C(C)C)C(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic spiro compound that is 1,2,3,4-tetrahydrocyclopenta[b]pyran substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and an isopropyl group at position 4 respectively. It has a role as a plant metabolite. It is a spiro compound, a cyclic spiro compound and a tertiary alcohol.'}"
+O=C1C=CCC2OC(COC(=O)Cc3ccccc3)CC2O1,CI,0,"{'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.'}"
+CCOC(=O)c1c(C)nc2c3ccccc3c(C#N)c(C)n12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and ethoxy groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organochlorine compound and an imidazobenzodiazepine.'}"
+Cc1c(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'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-(2,4-dioxoimidazolidin-1-yl)ethyl group at position 3. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a pyrazolopyridine, a member of piperidines, a nitrile, an acetylenic compound, a tertiary amino compound and an aromatic ketone.'}"
+COC(=O)c1c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c(C#C[Si](C)(C)C)c1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of o-(trimethylsilyl)benzoic acid with methanol. Isolated from the fermentation broth of an endophytic fungus Penicillium citrinum, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a methyl ester and an organosilicon compound. It derives from an o-(trimethylsilyl)benzoic acid.'}"
+CC(=O)NCCC1CNc2ccccc21,CI,0,{'generated_text': 'The molecule is a tryptamine compound having an acetyl substituent attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine.'}
+CCN(CC)CCOC(=O)c1cc2ccccc2[nH]1.Cl,CI,0,"{'generated_text': 'The molecule is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.'}"
+CCN(CC)CCOC(=O)c1cc2ccccc2n1-c1ccccc1.Cl,CI,0,"{'generated_text': 'The molecule is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.'}"
+O=c1[nH]c(=O)n(Cc2ccccc2)cc1B(O)O,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and bromine, respectively. It is a cyclic hydroxamic acid, an organobromine compound, a pyridone and an organonitrogen compound.'}"
+COCC[N+](CCNC(=O)c1cccc2c(N)c3cccc(C)c3nc12)(CCOC)Cc1ccc([N+](=O)[O-])cc1.Cl.[Cl-],CI,0,{'generated_text': 'The molecule is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.'}
+C1=NCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is an ether derivative of pyrimidine. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of imidazoles, a member of pyrimidines and an ether. It derives from a pyrimidine.'}"
+C1=Nc2ccc(cc2)-c2ccc(cc2)N=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by benzyloxy and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has a role as an EC 2.7.11.3 (non-specific serine/threonine protein kinase) inhibitor. It is a pyridopyrimidine, a member of piperidines, an aromatic ether and a primary alcohol.'}"
+C1=NCCNCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a 4,5-dihydro-1H-imidazol-2-yl group while a second is replaced by a 2-(aziridin-1-yl)ethoxy group. It is an ether, a member of imidazoles, a member of benzenes, an imidazole fungicide and a secondary amino compound.'}"
+CCCCCCCCC[n+]1cccc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c1.[Br-],CI,0,"{'generated_text': 'The molecule is an organic bromide salt that is the monobromide salt of 12-amino-7-(dimethylamino)octyl-2,5-dimethyl-1,3-dioxo-2,5-dihydro-1H-benzo[de]isoquinoline. A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a 12-amino-7-(dimethylamino)octyl-2,5-dioxo-2,5-dihydro-1H-benzo[decyl]isoquinoline.'}"
+Nc1ncnc2c1ncn2C1COC(CO)C1CO,CI,0,"{'generated_text': 'The molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.'}"
+COc1cc(C2c3c(ccc4ccccc34)C(=O)C3CCC(=O)N32)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. 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 and an organic heterotetracyclic compound. It derives from a jerantinine A.'}"
+COc1cc2c(c(O)c1OC)C(=O)C1CCC(=O)N1C2c1cccc2ccccc12,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy group at position 4 and a 3-oxopropyl group at position 3. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterobicyclic compound.'}"
+COc1cc(C2c3cc4c(cc3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1O,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is isolated from Streptomyces sp. A54238. It exhibits antiproliferative properties and induces apoptosis in HT-29 cells. It has a role as a metabolite, an antimicrobial agent and an apoptosis inducer. It is an organic heterotetracyclic compound, a member of phenols, an aromatic ether, a gamma-lactam, a cyclic ketone, an enol and a cyclic ether.'}"
+COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(O)c1O,CM,1,"{'generated_text': 'The molecule is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.'}"
+COc1cc2c(c(O)c1OC)CC1CCC(=O)N1C2c1cccc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a methoxy substituent at position 4 and a 3-(cyclopentyloxy)propyl substituent at position 5. It has a role as a central nervous system depressant and a sedative. It is a member of cyclopentanes, an ether and a member of pyrrolidin-2-ones.'}"
+CC(=O)O.Nc1nc(N)c(C2=CCNCC2)c(O)n1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate of anhydrous sarcosine. It has a role as a sedative. It contains a sarcosine.'}
+COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)c2c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).'}"
+CS(=O)(=O)O.O=c1c2ccccc2n2nnc3ccc(NCCCNCCNCCCNc4ccc5nnn6c7ccccc7c(=O)c4c56)c1c32,CI,0,{'generated_text': 'The molecule is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.'}
+O=C(O)c1cccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxy groups of terephthalic acid with the hydroxy group of amine. It is a dicarboxylic acid monoester and a tertiary amino compound. It derives from a terephthalic acid.'}
+O=C(Nc1sccc1S(=O)(=O)c1ccccc1)c1cccnc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3-sulfonic acid which is substituted at position 2 by a p-(methylsulfonyl)phenyl group. It is a sulfone, a member of pyrrolidines and an olefinic compound.'}"
+COC(=O)CC(=O)Nc1sccc1S(=O)(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfonamide incorporating a thioacetyl group linked to the sulfonamide nitrogen. It is a sulfonamide and a methyl ester.'}
+CC(=O)Nc1sc(Br)cc1S(=O)(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of N-acetyl-beta-D-sulfamoylbenzoic acid with the amino group of 2-(acetylamino)-1-phenylpropan-1-amine. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of acetamides and an organobromine compound.'}"
+CC(=O)Nc1sc([N+](=O)[O-])cc1S(=O)(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-acetylnitrous sulfonatoacetamide in which the sulfonamide nitrogen is substituted by a 1-acetyl-2-chloroethyl group. It is a C-nitro compound, a sulfonamide and a member of monochlorobenzenes.'}"
+Cc1c(S(=O)(=O)c2ccccc2)c(N)n(CCN(C)C)c1C,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by methyl groups. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a sulfonamide, a member of sulfamides and a tertiary amino compound. It derives from a sulfamide.'}"
+CC(=O)Nc1c(S(=O)(=O)c2ccccc2)c(C)c(C)n1CCN(C)C,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-(dimethylamino)-2-methylpropyl substituents and the sulfonyl a 4-methylisobutyl substituent. It is a sulfonamide and a tertiary amino compound.'}
+COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)c3ccccc43)[nH]c2c(OC)c1OC.O=S(=O)([O-])C(F)(F)F,CI,0,{'generated_text': 'The molecule is an organic sulfate salt resulting from the reaction of equimolar amounts of lomitapide and sulfate. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+).'}
+COC(OC)C1OCC(n2cnc3c(N)ncnc32)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a 2-hydroxy-3-(2-methoxyethoxy)propyl group at position 2. It is a member of oxolanes, an aromatic ether, a secondary alcohol and a tertiary alcohol.'}"
+COC(OC)C(O)C1OC=CC1n1cnc2c(N)ncnc21,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-hydroxy-3,3-dimethoxyphenyl group. It is a member of hydroxylamines, an alpha-amino acid ester, a methyl ester, a primary amino compound and a secondary amino compound.'}"
+COC(OC)C1OC(CO)C(n2ccc(=N)[nH]c2=O)C1O,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a 2-(2-methoxyethoxy)ethyl group and at position 5 by a hydroxymethyl group. It is an oxazolidinone, an aromatic ether, a secondary alcohol and a primary alcohol.'}"
+COC(OC)C1OCC(n2cc(F)c(=O)[nH]c2=O)C1O,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 4-hydroxy-3-methoxypyridine-2,5-dione substituted at position 6 by a 1-methoxyethyl group. It has a role as a metabolite. It is an organofluorine compound, a pyridone and an aromatic ether.'}"
+OCC1C(O)C(O)C2SCCN12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole-3-carboxylic acid carrying additional hydroxy and (2-aminoethyl)sulfanyl substituents at positions 5 and 6 respectively. It has a role as an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor. It is a member of 1,2-benzothiazoles, a cyclic ketone, a primary amino compound, a tertiary amino compound and an aliphatic sulfide.'}"
+CCCCCCCCCCCCCCCCCCOCC(CO[PH](=O)O)OCCCCCCCCCCCCCCCCCC,CI,0,"{'generated_text': ""The molecule is a 1-alkylglycero-3-phospho-(1'-sn-glycerol) in which the alkyl group is specified as octadecyl. It is a conjugate acid of a 1-octadecylglycero-3-phospho-(1'-sn-glycerol)(1-).""}"
+Cc1c2ccc(Cl)cc2nc2ccc(OCCNC(=O)C(CCCNC(=N)N)NC(=O)OC(C)(C)C)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the mono-N-(2,3-dichlorobenzoyl) derivative of 2,3-diaminopropane-1,3-diol. 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 carbamate ester, a dicarboxylic acid diamide, a dichlorobenzene, a carbamate fungicide and a secondary carboxamide. It derives from a 2,3-dichlorobenzoic acid and a 1,3-diaminopropane-1,3-diol.'}"
+CC1Cc2c(Br)nc(N)nc2NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of methylindoles that is 1,3-dimethylindole substituted at position 2 by a bromo group. It is a member of indoles and a bromoindole.'}"
+OC(c1ccc(F)cc1)C(F)(F)c1nc2ccccc2o1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a trifluoromethyl group at position 2 and a cyclopropyl group at position 5. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and an organofluorine compound.'}
+Cc1cc(C)c2c(c1)CC1(Cc3cc(C)c(C)cc3C1=O)C2=O,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is lanosta-9(11),24-diene substituted by a oxo groups at positions 3 and 7. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a diterpenoid and a cyclic terpene ketone.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1ccc3ccccc3c1C2=O,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the methyl ester of indole-3-carboxylic acid. It has a role as a plant metabolite. It is an indole alkaloid, a member of indoles and a methyl ester. It derives from an indole-3-carboxylic acid.'}"
+N#Cc1c(N)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a methyl group, while the hydrogen attached to the nitrogen is replaced by a 3,4-dichlorophenyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of pyrazines, an aromatic amine, a tertiary amino compound, a dichlorobenzene and a member of cyclopropanes. It derives from an amiloride.'}"
+CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.'}"
+CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3 and 5 by 4-cyanophenyl, cyano, trimethylallyl and p-tolyl groups, respectively. It is a nitrile, a member of pyrazoles, a nitrile and a member of monochlorobenzenes.'}"
+N#Cc1c(N=CC=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dimethylphenyl)nitrilo groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a tertiary amino compound, a monocarboxylic acid amide and a member of benzenes.'}"
+CC(=O)Nc1c(C#N)c2n(c1C(=O)O)CCC2,CI,0,"{'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 5-acetamido-2-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a propan-2-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-acylimidazole and a member of ureas.'}"
+O=C(O)CN1CCN2CCOCCOCCN(CC1)CCN(CC(=O)O)CC2,CI,0,"{'generated_text': 'The molecule is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound, a diether and a tertiary amino compound.'}"
+O=C(O)CN1CCN2CCCCCCCCN(CC1)CCN(CC(=O)O)CC2,CI,0,"{'generated_text': 'The molecule is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(carbamoylmethyl)amino]ethanethiol.'}"
+O=C(CN1CCNCCN(CC(=O)N2CCCCC2)CCNCC1)N1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-cyclohexylmethyl and a 4-(piperidin-1-yl)butyl group at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.'}"
+O=C(OCc1ccccc1)N1CCNCCNCCN(C(=O)OCc2ccccc2)CCNCC1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(2-phenylethyl)piperazin-1-yl]methylsulfanyl)ethyl]carbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a N-acylpiperazine, a carbamate ester, an ether, a tertiary amino compound, a member of piperazines, a methyl ester and a xanthene dye.'}"
+Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=O)c1ccccc1)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-amino-5-(cyanomethyl)pyrrolo[2,3-d]pyridine-3,6-dione carrying additional cyano, methyl and cyclohexyl substituents at positions 2, 4 and 6 respectively. It has a role as an antineoplastic agent and an EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It is a pyrrolopyridine, a member of cyclohexanones, a nitrile, an aromatic ketone and a tertiary carboxamide.'}"
+N#Cc1c(N=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organoammonium ion, a member of acetamides, a member of cyclopropanes and a tertiary amino compound. It derives from an amiloride.'}"
+Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1ccccn1)C(=CNc1ccccn1)C(=O)C(O)=C2C(C)C,CI,0,"{'generated_text': ""The molecule is a dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a 1,2,4-triazol-1-yl group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of triazoles, a dicarboxylic acid diamide and an organofluorine compound.""}"
+CC(C)=CCCC(C)C1=C(O)C(O)C(C)=C2N=C(c3ccccc3)C(=O)OC21,CI,0,"{'generated_text': 'The molecule is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).'}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(N)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxamide that is p-toluidine in which one of the hydrogens at position 5 is substituted by a methyl group. It is a pyridinecarboxamide, a ketone and a methyl ester. It derives from a p-toluidine.'}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2I)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a iodo group at position 5, a hydroxy group at position 4 and a 2-methyl-6-oxohexan-2-yl group at position 2. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an organoiodine compound, a pyridinecarboxamide, a member of phenols and a cyclic ketone.'}"
+CNC1=C(C)C(=O)C(O)=C(C(C)CCC=C(C)C)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridine alkaloid that is 2,4,6-trimethylpyridine substituted by a 1-hydroxyethyl group at position 3, a methyl group at position 6 and a dimethylamino group at position 2. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of pyridines, a pyridine alkaloid, a monohydroxypyridine and a pyridine alkaloid. It derives from a hydride of a 2,4,6-trimethylpyridine.'}"
+CC(C)=CCCC(C)c1c2nc3ccccc3sc-2c(C)c(=O)c1O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]isochromen-1(3H)-one substituted by a hydroxy group at position 7, a 2-hydroxypropan-2-yl group at position 3 and a methyl group at position 4a. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is an organic heterotricyclic compound, a member of phenols and a cyclic ether.'}"
+CC(C)=CCCC(C)C1=C(Nc2ccccc2F)C(=O)C(C)=C(O)C1=O,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a carboxy group at position 6, a hydroxy group at position 4 and a 2-methyl-6-oxohept-2-en-6-yl group at position 3. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of pyrroles, an aromatic ketone, a methyl ketone and an organofluorine compound.""}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Cl)C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxylic acid substituted by a chloro group at position 3 and a 2-methylhepta-1,5-dien-1-yl and a methyl group at position 2. 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 1.3.3.4 (monoamine oxidase) inhibitor. It is a quinoline alkaloid, an organochlorine compound, a member of phenols and a quinoline alkaloid.'}"
+CC(C)=CCCC(C)c1c2ncc[nH]c-2c(C)c(=O)c1O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxylic acid substituted by a hydroxy group at position 2. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase I. It has a role as a metabolite and an EC 3.2.1.20 (heparanase) inhibitor. It is a quinoline alkaloid, a quinolone, a tertiary alcohol, a monocarboxylic acid and a secondary alcohol.'}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2Br)C1=O,CI,0,"{'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 6-bromo-2-hydroxy-2-methylpropyl and 4-methylpent-3-en-1-yl groups, respectively. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a sympathomimetic agent and a tocolytic agent. It is a member of pyrazolones, a member of bromobenzenes, an organobromine compound, a secondary alcohol and a tertiary amino compound.'}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(NC(C)c2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is quinoline substituted by a hydroxy group at position 2, a dimethylallyl group at position 6 and an isopropyl group at position 4. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase I. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a quinoline alkaloid, a quinolone and a monohydroxyquinoline.'}"
+Cn1c(CNc2ccc(-c3n[nH]c(=S)n3C)cc2)n[nH]c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole substituted at positions 3 and 5 by trimethylsilyl groups. It is a member of thiadiazoles, a member of pyridines and a thioester.'}"
+Oc1c(OCc2nnc(CCCCCCCCc3nnc(COc4ccc5ccccc5c4O)o3)o2)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a hydroxy group, while the remaining hydrogens of the cyclohexyl group are replaced by a methyl group and a 8-hydroxydecyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketal, a tertiary alcohol and a member of oxolanes. It derives from a naloxone.'}"
+CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C,CI,0,"{'generated_text': 'The molecule is a cyclic acetal that is the octamethyl ester derivative of (1R,2S)-3-hydroxy-2-(2,2-dimethylpropyl)-7-(3-hydroxy-2,2-dimethylpropyl)-1,3-dioxolan-4-ol. It is a cyclic acetal, a lactone, a cyclic ketone, an oxacycle and a cyclic acetal. It derives from a (1R,2S)-3-hydroxy-2-(2,2-dimethylpropyl)-1,3-dioxolan-4-ol.'}"
+CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,CI,0,"{'generated_text': 'The molecule is a cyclic acetal isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic acetal, a bridged compound, a member of phenols, an aromatic ether, a cyclic ketone and a polyphenol.'}"
+CC(C)(C)C(O)=Cc1nc2cc(F)c(F)cc2nc1O,CI,0,{'generated_text': 'The molecule is an organofluorine compound that is 4-methylquinolizidine in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a member of quinolines and an organofluorine compound.'}
+O=CC12CCCN1CCC2,CI,0,{'generated_text': 'The molecule is a pyrrolidine alkaloid that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a methyl group. It has a role as a plant metabolite. It is a pyrrolidine alkaloid and a tertiary amino compound.'}
+CCC1(c2ccc(OC)c(OC)c2)CCN(S(=O)(=O)c2ccc(C)cc2)C1,CI,0,"{'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-(3,4-dimethoxyphenyl)ethyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding 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, an ether and a tertiary amino compound.'}"
+CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OCc2ccccc2)ON2OC(C(=O)OC)CC21,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3-diazaspiro[4.5]decan-2-one carrying additional ethyl and 1-[(3,5-dimethoxyphenyl)carbonyl]aminoethoxy substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a methyl ester, a secondary amino compound and an ether. It is a conjugate base of a fenoprofen(1+).'}"
+CCOC(=O)c1c(NC(=O)Nc2ccccc2)c(C(N)=O)c2n1CCCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is ethyl pyrrole in which the hydrogens at positions 1 and 2 are replaced by ethyl and 2-oxo-1,2,3,4-tetrahydropyrrole-2-carbonyl groups, respectively. It has a role as a calcium channel agonist. It is a member of pyrroles, a nitrile and a carbamate ester.'}"
+Fc1cc(-c2ncc(Cl)cc2Cl)c2cccccc1-2,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 4-chlorobenzyl group. It has a role as a proton donor. It is a tertiary amino compound and an organochlorine compound. It derives from a hydride of an ammonia.'}
+CC1(C)SC(CCCCCCCCCCCNC2=NCCCCCCCCCCC2)=NC1C(=O)O,CI,0,"{'generated_text': 'The molecule is a thiazolidinemonocarboxylic acid that is thiazolidine-2-carboxylic acid substituted by a trimethylsulfanyl group at position 5 and a 1-phenylheptyl group at position 1. It has a role as an anti-ulcer drug, a PPARalpha agonist and an antineoplastic agent. It is a thiazolidinemonocarboxylic acid, a sulfide and a tertiary amino compound.'}"
+N=C(N)NC(P(=O)(O)O)P(=O)(O)O.[NaH],CI,0,"{'generated_text': 'The molecule is a hydrate that is the dihydrate of ammonium phosphate. It has a role as a bone density conservation agent, an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor, a chelator and an antidote. It contains an ammonium phosphate.'}"
+Cc1nc(CC2C(CO[Si](C)(C)C(C)(C)C)OC(n3ccc(=O)[nH]c3=O)C2O[Si](C)(C)C(C)(C)C)no1,CI,0,"{'generated_text': 'The molecule is an organosiloxane that is 3,4-dihydro-2H-1,2,4-benzoxadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by morpholin-4-yl groups, hydrogensulfanyl and methyl groups, 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 an organosiloxane, a benzoxadiazine, a member of morpholines, a sulfone and an olefinic compound.'}"
+Cc1cc(C)c(C2=NOC(c3ccccc3)(c3cc(=O)n(-c4ccccc4)s3)O2)c(C)c1,CM,1,"{'generated_text': 'The molecule is a member of the class of 1,2-benzoxazoles that is 1,2-benzoxazole-3-carboxamide which is substituted at positions 2, 3, and 5 by cyclohexyl, p-hydroxyphenyl, and methyl groups, respectively. It is a broad-spectrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of 1,2-benzoxazoles, a member of phenols and a cyclic ketone.'}"
+CC1(C)C2CC1C(C(O)C1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone.'}"
+CSc1nc(=O)c2nc(-c3cccs3)c(-c3cccs3)nc2n1C,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a methylsulfanyl group at position 3 and by a 1-(methylsulfanyl)-1H-indol-3-yl group at position 5. It is a metabolite of the dietary carcinogen 3-methyl-3-oxo-1,4-dihydropyridine. It has a role as a rat metabolite, a marine xenobiotic metabolite and an anti-inflammatory agent. It is a member of triazoles, a triazolothiadiazole and a methyl sulfide.'}"
+COc1c(C(=O)CC2c3c(cc4oc(C)cc(=O)c4c3OC)OC(=N)C2c2nc3ccccc3[nH]2)c(O)c(OC)c2occc12,CA,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and methyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.'}"
+CN(C)CCCSCC(COc1nccc(-c2ccc(-c3ccc(-c4ccnc(OCC(CSCCCN(C)C)SCCCN(C)C)n4)s3)s2)n1)SCCCN(C)C,CM,1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an organosulfur heterocyclic compound, a tertiary amino compound, a tertiary amino compound and a carboxamide.'}"
+CC1=C(C)C2(C#N)C(=O)N3C(=NC(c4ccco4)NC3c3ccco3)C2(C#N)C(c2ccco2)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is 8-methylpyrazolo[1,5-a]pyrimidine substituted at positions 3, 5, and 7 by furan-2-yl, methyl, oxo, and amino groups, 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 pyrazolopyrimidine, a member of furans, a nitrile, a member of oxolanes and an aromatic amine.'}"
+COC(=O)c1ccc(CON=C(c2ccccc2)c2cccnc2)cc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of p-(2,4,6-tetrahydropyridin-2(1H)-yl)benzoic acid with methanol. It is a methyl ester and a member of pyridines. It derives from a p-(2,4,6-tetrahydropyridin-2(1H)-yl)benzoic acid.'}"
+CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC1CO,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylpyrrolidine-3-carboxylic acid with the amino group of (pyrrolidin-1-yl)methylamine. It is a N-alkylpyrrolidine, a member of pyrrolidines and a pyrrolidinecarboxamide.'}"
+CNc1ccc(N)cc1C(=O)N1CCCC1CO,CI,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylpyrrolidine-3-carboxylic acid with the amino group of (pyrrolidin-1-yl)methylamine. It is a N-alkylpyrrolidine, a member of pyrrolidines and a pyrrolidinecarboxamide.'}"
+CNc1cc(Cl)ccc1C(=O)N1CCCC1CO,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (N-methylpiperidin-2-yl)methyl and 2,2-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.'}"
+CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1N=C2,CI,0,"{'generated_text': 'The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole substituted at positions 1 and 2 by (2-chloro-1,3-thiazol-5-yl)methyl and methylsulfanyl groups respectively. It is a triazolobenzothiazole and a methyl sulfide.'}"
+CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1C2O,CI,0,"{'generated_text': 'The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole substituted at positions 1 and 2 by 2-chloro-4-(methylsulfanyl)phenyl and hydroxy groups respectively. It is a triazolobenzothiazole and a sulfoxide.'}"
+CSc1nc(Cl)c2c(n1)Sc1nc3cc4c(cc3n1C2O)OCCO4,CI,0,"{'generated_text': 'The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole substituted at positions 1 and 2 by 2-chloro-4-(hydroxymethyl)-1,3-benzothiazol-2-yl and methylsulfanyl groups respectively. It is a sulfone, a member of triazoles, a triazolobenzothiazole and a member of monochlorobenzenes.'}"
+CCOC(=O)c1sc2nc(SC)nc(N3CCCCC3)c2c1N,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of ethyl 4-(1-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-ol with ethanol. It is an ethyl ester, a member of benzothiazoles, a dimethyl ester and an organosulfur compound.'}"
+Clc1ccc(-c2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 1-cyclopropyl-7-(3-methyl-2-furyl)cyclohexyl group. It has a role as an anti-ulcer drug, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a tertiary amino compound, a member of furans and a cyclopropanecarboxylate ester.'}"
+Cc1cn(CC2=NCCN2)c(=O)[nH]c1=O.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.'}"
+Cc1cn(CC2=NCC(C)N2)c(=O)[nH]c1=O.Cl,CI,0,"{'generated_text': 'The molecule is the monohydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).'}"
+CCOC(=O)C1(CC=CCBr)CCc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzocyclohexadienes that is 9,10-dihydro-1H-2,5-benzocyclohexa[1,2-b]pyran substituted by an ethoxycarbonyl group at position 2 and a bromo group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a benzocyclohexadiene and an organobromine compound.'}"
+CCSc1cc(C(=O)OC)c2n(c1=O)CCCC2,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethylsulfanyl group. It is a dicarboximide, a methyl ester, a tertiary amino compound and an organic sulfide. It derives from a thalidomide.'}"
+Cc1ccc(S(=O)(=O)N2CCc3cc(O)c([N+](=O)[O-])cc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(4-nitrophenyl)sulfonyl]methyl groups, respectively. It is a C-nitro compound, a member of 1,3-oxazoles, a sulfonamide, a member of cyclopropanes and a sulfonamide antibiotic.'}"
+O=C1CCC2SC1CCC2=O,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an oxo group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a cyclic ketone.'}"
+C=C=C(CC(CC(=C)Br)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (2,6-dibromo-4-methoxybenzoic acid) with methanol. It is a methyl ester and an organobromine compound. It derives from a 2,6-dibromo-4-methoxybenzoic acid.'}"
+CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1c(O)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-dichloro-4-(methylsulfanyl)phenyl]nitrilo group. It is a member of 1,3-thiazoles, a sulfoxide and a dichlorobenzene.'}"
+COc1cc(C=Cc2nc(NC(=S)Nc3ccccc3)nnc2C)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is 1,2,4-thianthrene substituted at positions 3, 6 and 7 by morpholin-4-yl, methoxy and vinyl groups 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 morpholines, a member of thianthrenes, an aromatic ether, a member of benzenes and an olefinic compound.'}"
+Cc1nnc(N)nc1C=Cc1c(O)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by a hydroxy group at position 1 and a methyl group at position 4. 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 human metabolite and a mouse metabolite. It is a member of 1,2,4-triazines, a diketone and a member of phenols. It derives from a cadaverine.'}"
+COc1cc(Nc2cnc3cc(F)c(F)cc3n2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-methoxy-3-(2-methoxyethyl)-3-methylbutyl and methyl substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azepinoindole, a member of caprolactams, an aromatic ether and a secondary amino compound. It is a conjugate base of a rucaparib(1+).'}"
+CCOC(=O)c1nc2cc(F)c(F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and methoxy groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.'}"
+CCOC(=O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+O=C(O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperidin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-acylpiperidine, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+CCOC(=O)Cc1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1,CM,1,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-triazabiphenyl substituted by an ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a dihydropyridine, a methyl ester, an ethyl ester and a methyl ester.'}"
+CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(C)c(O)c1c32,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a methyl group at position 2 and by a pentyl group at position 5. It is an aromatic ether, a carbohydrazide and an oxazolidine.'}"
+C1=CSSC=CSS1,CI,0,{'generated_text': 'The molecule is an organic disulfide where the organic group specified is thio. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a metabolite.'}
+COC(=O)C1=C(O)c2ccc(Cl)cc2S(=O)(=O)N1C,CI,0,"{'generated_text': 'The molecule is a benzoate ester that is methyl benzoate substituted by a chloro group at position 2 and a sulfamoyl group at position 5. It is a benzoate ester, a sulfonamide, a methyl ester and a member of monochlorobenzenes.'}"
+O=C1CCC2(CC1CC(Sc1ccccc1)Sc1ccccc1)OCCO2,CI,0,"{'generated_text': 'The molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperidin-1-yl substituents at positions 8 and 10 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a piperidine alkaloid, an organic disulfide, a cyclic acetal and a dibenzothiepine.'}"
+CC(c1ccccc1)N1COC2(C#Cc3ccc4c(c3)OCO4)CCCC12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(2,5-dimethylphenoxy)propyl group at position 5. It is a benzodioxole, an aromatic ether and a tertiary amino compound.'}"
+Cc1cc2ncc3c(=O)n(NS(=O)(=O)c4ccc(N)cc4)ccc3n2n1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-amino-7-methyl-2,4-dioxo-1,2,3,4-tetrahydroisoquinoline with the amino group of 2-aminopyridine. It is a sulfonamide antibiotic, a member of pyridines and a sulfonamide.'}"
+O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a 1-[(1,2,4-triazol-1-yl)carbamoyl]phenylnitrilo group at position 4. It is a pyrazolidine that is substituted at positions 3 and 4 by phenyl groups, and at position 5 by a p-carboxybenzylidene group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of pyrazolidines, a member of triazoles, a biaryl, a member of benzenes, a secondary amino compound and a tertiary carboxamide.'}"
+CCCCc1ccc(N2C(=O)c3cc(C)cnc3S2(=O)=O)cc1,CI,0,{'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 sulfone. It derives from a phenylbutazone.'}
+CC1(C)OC2COC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional hydroxy substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an oxaspiro compound and a cyclic acetal.'}"
+O=C(c1c(O)cc(O)cc1O)c1c(-c2ccc(O)cc2)oc2cc(O)c3c(c12)OC(c1ccc(O)cc1)C(O)C3,CM,1,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)NNC(=S)NC1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by a cyclohexylamino and a bromo group, respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzimidazoles, an organobromine compound, a member of cyclohexanols and a thiocarbonyl compound.'}"
+COC(=O)Cn1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(3,5,6-trifluorocyclohexane-1-carboxylic acid)ethyl]oxymethyl)phenyl]methoxycarbamic acid. 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, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound, a member of cyclohexanones, an organofluorine compound and a carbamate fungicide.'}"
+CNC(=Nn1cnnc1)OC,CI,0,{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.'}
+CC1=CSC(O)(c2ccc(Cl)cc2)c2noc(=O)n21,CI,0,"{'generated_text': 'The molecule is a 1,2-benzothiazole that is 1,2-benzothiazole-3-carboxylic acid substituted by a methyl group at position 2 and a chloro group at position 4. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a 1,2-benzisothiazole, a member of monochlorobenzenes and a gamma-lactam.'}"
+C=CCOc1ccc(Sc2c(O)cc(-c3ccccc3)oc2=O)c(C(C)(C)C)c1,CI,0,"{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylcyclohexane-2,3-dione. It is an organic disulfide and a member of sulfamic acids.'}"
+COc1cc(C=C2SC(c3ccccc3)N(c3cc(Cl)ccc3Cl)C2=O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and a 2-(2,4-dichlorophenyl)-2-oxoethyl group at position 1. It is a member of thianthrenes, a member of pyrroles and a dichlorobenzene.'}"
+COc1cc(C=C2C(=O)N(Cc3ccccc3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine which is substituted at positions 3, 4, and 5 by methoxy, 4,5-dimethoxyphenyl, and oxo groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines, a sulfone, an aromatic ether and a tertiary amino compound.'}"
+O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine which is substituted at positions 2, 3, and 4 by tetrahydrofuran-2-yl, p-chlorophenyl, and methyl groups, 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 pyrrolidines, a sulfone, a member of monochlorobenzenes, a sulfone and an aromatic ketone.'}"
+O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine which is substituted at positions 2, 3, and 4 by tetrahydrofuran-2-yl, p-chlorophenyl, and methyl groups, 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 pyrrolidines, a sulfone, a member of monochlorobenzenes, a sulfone and an aromatic ketone.'}"
+O=C1C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of tetrasulfocyanine acid. It is a conjugate base of a tetrasulfocyanine acid.'}
+COc1ccccc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-diphenylpyrrolidine-3,5-dione carrying additional sulfo and methoxy substituents at positions 4 and 5 respectively. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is a member of pyrrolidines, a sulfone, an aromatic ether and a sulfone.'}"
+COc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,3-dihydro-2H-pyrazin-2-one which is substituted at positions 1, 3, and 6 by methyl, isopropyl, and p-methoxyphenyl groups, respectively, and in which the hydrogen attached to the nitrogen is replaced by a cyclohexyl group. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as its hydrochloride salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is a sulfone, a member of pyrazines, an aromatic ether, a sulfone and a sulfone antibiotic. It is a conjugate acid of a naloxone(1-).'}"
+CC(=O)Nc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)cc1,CI,0,{'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 sulfone. It derives from a phenylbutazone.'}
+CC(=O)Nc1cccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)S(=O)(=O)C2c2ccccc2)c1,CI,0,{'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 sulfone. It derives from a phenylbutazone.'}
+COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)S(=O)(=O)C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine which is substituted at positions 2, 3, and 5 by methyl, sulfinyl, and 2-(methoxycarbonyl)vinyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrrolidines, a sulfoxide and an aromatic ether.'}"
+COc1ccc2c(ccc3c(C(=O)NCCCN(C)CCCNC(=O)c4cn(C)c5c4ccc4cc(OC)ccc45)cn(C)c32)c1,CI,0,"{'generated_text': 'The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic ether, an epoxide, a tertiary amino compound, a member of cyclopropanes and a N-alkylpiperazine.'}"
+O=c1[nH]c(=O)n(COCc2ccccc2)cc1Nc1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is the cyclic anhydride of ethylenediaminetetraacetic acid (EDTA). It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an anti-ulcer drug. It is a cyclic hydroxamic acid, an organic heterobicyclic compound and an organobromine compound. It derives from an EDTA.'}"
+Cc1ccccc1Nc1cn(CCOc2ccccc2)c(=O)n(CCOc2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as an anti-ulcer drug, a H1-receptor antagonist and a cholinergic antagonist. It is a tertiary amino compound, a monocarboxylic acid amide and a member of ethanolamines. It derives from an ammonia.'}"
+Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)n(CCOc3ccccc3)c2=O)c1,CI,0,"{'generated_text': ""The molecule is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-dione which is substituted at positions 3 and 6 by hydroxy groups and at position 4 by a 2-hydroxyethyl group. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a pyrimidopyrimidine, a tertiary amino compound and a dicarboximide.""}"
+O=c1c(Nc2ccccc2)cn(CCOc2ccc(Cl)cc2)c(=O)n1CCOc1ccc(Cl)cc1,CI,0,"{'generated_text': ""The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of 1,2,4-triazole-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It is a carbohydrazide and a dichlorobenzene.""}"
+O=c1ccn(C2OC(CN(O)CCC3C(CO)OC(n4ccc(=O)[nH]c4=O)C3O)C(O)C2O)c(=O)[nH]1,CI,0,"{'generated_text': 'The molecule is a cyclic ether anion that is the conjugate base of safranal, obtained by deprotonation of the carboxy group. It is a conjugate base of a safranal.'}"
+Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CNC(=O)N(O)C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having a 7-(2,3-dimethyl-2-oxo-1,3-dihydro-2-furyl)-2-[(2,4-dimethyl-6-oxo-3,6-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetyl group at the 3-position and a [(2,3-dimethylpropanoyl)oxy](hydroxy)methyl group at the 7-position. It is a conjugate base of a ceftaroline(1+).'}"
+CN1C(=O)CC2CCCN2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones.'}"
+CCOC(=O)N1CCC2(CC1)CC(Sc1ccccc1)(C(C)=O)C(C)O2,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, a carbamate ester and an ethyl ester. It derives from a benazolin.'}"
+CCOC(=O)C=C1SC12C(C)(C)CCCC2(C)C,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of thiochromane with ethanol. A proherbicide for thiochromane, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a sesquiterpenoid, a thiochromane and an ethyl ester. It derives from a thiochromane.'}"
+CC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1C1CCCCC1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(acetyloxy)phenyl]-2-oxoethyl substituents and the sulfonyl a 4-methylcyclohexyl group. It is a sulfonamide and a carbamate ester.'}
+CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12COCc1cc3c(cc12)OCO3,CI,0,"{'generated_text': 'The molecule is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.'}"
+CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OC2CCCC2(c2ccccc2)c2ccccc2)ON2OC(C3OCCO3)CC21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.'}"
+CS(=O)(=O)c1ccc(C(=O)OC2C(=O)N3CCC4OC(O)C2C43)cc1,CI,0,"{'generated_text': 'The molecule is a methanesulfonate ester resulting from the formal condensation of the carboxy group of methanesulfonic acid with the hydroxy group of 6-(hydroxymethyl)-5-methyl-2-oxo-1,2-dihydropyrano[3,4-b]pyran-1-one. It is a proherbicide used for the control of broad-leaved weeds in rice, grass and turf. It has a role as a proherbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is a methanesulfonate ester, a pyranopyranoside, a sulfone and an organic heterotetracyclic compound.'}"
+CC(C)OC(=O)C=CC(=O)OC=C[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the hydroxy group of acrylic acid. It is a C-nitro compound and an enoate ester. It derives from an acrylic acid.'}"
+CC1(C)C2CCC1(C)C(O)C2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropanecarboxylate substituted by a 2-(2,2,5,5,6-tetrafluoroethyl)-2-methylpropyl group at position 1. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes, an organofluorine compound and a tertiary amino compound. It derives from a cyclopropanecarboxylic acid.'}"
+COC(=O)CP1(=O)OC2C(C3CCC2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a phosphinic ester, a L-proline derivative, a member of phosphinic acids and a phosphinic ester.'}"
+CCC(C(=O)C(=O)C(CC)P1(=O)OC(C)(C)CN1C(C)(C)C)P1(=O)OC(C)(C)CN1C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is tenofovir in which the amide hydrogen is replaced by a 3,5,7-trimethyl-2-oxobutyl group. A HIV-1 reverse transcriptase inhibitor, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HIV agent, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a phosphorodiamide, a tertiary amino compound, a phosphorodiamide and a dicarboxylic acid diamide.'}"
+CCC(C=O)P1(=O)OC(C)(C)CN1C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by methyl groups, and one of the hydrogens at the 4 position is substituted by a 2-methylpropyl group. A fungicide, it is used for the control of powdery mildew, particularly in rose culture. It has a role as an antifungal agrochemical. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+CCP1(=O)N(CC(C)(C)C)C(c2ccccc2)CC(c2ccccc2)N1CC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and 2,4-dimethylpiperazin-1-yl. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of piperazines.'}"
+CCP1(=O)OC(C)(C)CN1C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-(p-ethylphosphoranylidene)-1H-pyrazol-5-yl group. A fungicide used to control 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 phosphonic acids and an organophosphonate fungicide. It derives from a phosphonic acid.'}"
+CC(C(=O)COCc1ccccc1)P1(=O)OC(C)(C)CN1C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the ethyl ester of 1-[(1-methylpyrrolidin-2-yl)methyl]-5-methylhexanoic acid. A fungicide used to control rice blast. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a member of pyrrolidines, a phosphonic ester, an ethyl ester and a tertiary amino compound.'}"
+COC(=O)c1cc(C(=O)Nc2cc(Cc3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC,CI,0,"{'generated_text': 'The molecule is a homodetic cyclic peptide that is a dipeptide isolated from Aspergillus sp.M1982-63F1. It exhibits significant cytotoxic activity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of phenols, an aromatic ether and a methyl ester.'}"
+COC(=O)c1cc(C(=O)Nc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester, an organic heteropentacyclic compound and a cyclopropanecarboxylate ester. It has a role as a plant metabolite.'}"
+Cc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of thiocyclam with the amino group of 2-amino-1-(2-methylphenyl)propan-1-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a nitrile, an organosulfur compound and an aromatic amide.'}"
+O=C(C=Cc1ccc(-c2ccccc2)cc1)c1cccs1,CI,0,"{'generated_text': 'The molecule is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a cyclopropyl group, while the hydrogen at position 6 is replaced by a p-(methylsulfanyl)phenyl group. It is a thiochromane and a sulfone.'}"
+COc1ccc(C(=C2C(=O)N(c3ccccc3)C(=O)C2=C(C)C)c2ccc(OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is pyrrole-2,5-dione which is substituted at positions 3 and 6 by p-methoxyphenyl and methyl groups, respectively. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of pyrroles, a monomethoxybenzene, a member of methylpyrroles and a biaryl.'}"
+COc1ccc(C=CC(=O)c2cc(OC)cc(OC)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by a 2-methoxyphenyl group at position 4 and a 3-(3,4-dimethoxyphenyl)prop-1-en-1-yl group at position 5. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of cyclohexenones, an ether and a methyl ester.'}"
+c1csc(-c2cscc2-c2ccsc2)c1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by a 1-methyl-1-(2-methylcyclopropyl)-2-methylpropyl group. It is a member of 1,3-thiazoles and a cyclopropanecarboxylate ester.'}"
+c1cc(-c2ccsc2-c2ccsc2)cs1,CI,0,"{'generated_text': 'The molecule is a member of the class of dihydrothiophenes that is 1,2,3,4-tetrahydrothiophene which is substituted by a methyl group at position 2 and by a 4-methylpent-3-en-1-yl group at position 5. It is a member of dihydrothiophenes and a cyclic acetal.'}"
+Cn1c(-c2ccccc2)cc(-c2cccs2)c1-c1ccsc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-methylstyrene in which the hydrogens attached to the nitrogen are replaced by cyclopropyl, methyl, and cyclopropyl groups. A potent and selective dopamine D2 receptor agonist. It has a role as a dopamine agonist. It is a tertiary amino compound and an organosulfur compound. It contains a cyclopropyl group.'}"
+O=C(C=Cc1ccccc1)c1cccs1,CI,0,{'generated_text': 'The molecule is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene.'}
+CC1(C)CC(=O)C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is cyclohexane-1,3-dione substituted by a methyl group at position 2 and by oxo groups at positions 2 and 6. It is a beta-diketone, an enone, a cyclic ketone and a bridged compound.'}"
+O=C(C=CC(=O)c1cccs1)c1cccs1,CI,0,{'generated_text': 'The molecule is a thiophene substituted at C-2 by a 4-[(2-thienyl)carbonyl]benzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone.'}
+COc1cccc(-c2[nH]c3cc4c(cc3c(=O)c2C(=O)O)OCO4)c1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a monocarboxylic acid, an aromatic ether, a cyclic ketone and a member of phenols.'}"
+Cc1cc2c(C)cc(O)nc2cc1N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino and hydroxy substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of phenols.'}"
+Cc1cc2c(-c3ccccc3)cc(O)nc2cc1N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino and hydroxy substituents at positions 1 and 5 respectively. It is a member of cyclopropanes, a primary amine and a member of phenols.'}"
+OC1=C(c2ccccc2)C2=NCCN2c2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a pyrrolidin-1-yl group at position 5. It is a member of imidazoles and a member of pyrrolidines.'}
+OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCc3ccccc3CN21,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.'}"
+O=C1c2cc3ccccc3cc2C2(c3ccc(Cl)cc3)NCCN12,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloro-9H-indol-3-yl)methyl, 2,2-dimethylhydrazino and cyclohexyl groups, respectively. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of indoles, a tertiary amino compound, a secondary amino compound and an indole alkaloid.'}"
+Oc1ccc(-c2nn3c(CCCCCCCCc4nnc5sc(-c6ccc(O)cc6)nn45)nnc3s2)cc1,CM,1,"{'generated_text': 'The molecule is a cyclic ether that is spirilloxanthin substituted at positions 1 and 8 by tetrazol-5-yl and dihydropyrano[3,4-b][1,4]oxazin-3-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrroles, a member of pyrazoles, a cyclic ether and an organic heterohexacyclic compound.'}"
+O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc(Br)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogens at positions 2 and 5 have been replaced by p-bromophenyl groups. It is a member of benzothiazoles and an organobromine compound.'}"
+CCOC1(OCC)NC(=N)C2(C#N)C3(C(=O)N(C(C)C)N=C3C)C12C#N,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, 3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenylnitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes, an aromatic ether, a nitrile, a substituted aniline, a secondary amino compound, a member of acetamides and a tertiary amino compound.'}"
+FC(F)(Oc1ccccc1)c1nc2ccccc2o1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(trifluoromethyl)phenyl group at position 2. It is an organofluorine compound and a member of morpholines.'}
+FC(F)(Oc1ccc2ccccc2c1)c1nc2ccccc2o1,CI,0,"{'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-fluorochroman-2-yl group. It is an organofluorine compound, a secondary alcohol, a diol and a member of chromanes.""}"
+Cc1cc(OC(F)(F)c2nc3ccccc3o2)cc(C)c1C,CM,1,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(difluoromethyl)phenyl group at position 2. It is a member of morpholines and an organofluorine compound.'}
+CC(C)=CCCC(C)C=CC=C(C)C(=O)CCC1CC[N+]2(C)CCCCC12.[Cl-],CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine.'}"
+CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic acetal that is the octamethyl ester derivative of 1H,3H-pyrano[3,2-g]xanthene-1,3-dione. It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclic acetal, a cyclic ketone, an aromatic ether, a member of phenols and a cyclic acetal.'}"
+CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic acetal that is the octamethyl ester derivative of 1H,3H-pyrano[3,2-g]xanthene-1,3-dione. It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclic acetal, a lactone, an organic heterotetracyclic compound and a cyclic ether.'}"
+Cc1cn(C(Cc2ccccc2)OCCO)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohexyl isobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a cyclohexyl isobutyric acid.'}"
+O=S(=O)(O)c1ccc(O)c2ncc(Cl)cc12,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazole compound having a hydroxy substituent at the 2-position and a 2-chloro-4-(methylsulfonyl)benzyl substituent at the 5-position. It has a role as a metabolite. It is a member of 1,3-oxazoles, a sulfone, a member of monochlorobenzenes and an olefinic compound.'}"
+O=S(=O)(O)c1c(Cl)cc(O)c2ncccc12,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by a methylsulfonyl and a hydroxy group, respectively. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of 1,3-thiazoles, a sulfone and a sulfone. It is a conjugate acid of a sulcofuronate.'}"
+O=S(=O)(O)c1cc(Cl)c(O)c2ncc(Cl)cc12,CI,0,"{'generated_text': ""The molecule is a sulfone that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a sulfone, an organochlorine compound and a member of phenols. It derives from a diclofenac.""}"
+O=S(=O)(O)c1c(Cl)c(Cl)c(O)c2ncccc12,CI,0,"{'generated_text': ""The molecule is a sulfone that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a sulfone and an organochlorine compound. It derives from a diclofenac.""}"
+O=P1(Oc2ccccc2)Cc2cnccc2CN1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-(dimethylamino)ethyl 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.'}
+Cc1cc(OP2(=O)NCc3ncccc3O2)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a cyclic ketal that is 3-hydroxycyclohex-2-en-1-one substituted by a chloro group at position 4 and a methyl group at position 5. It is a cyclic ketal, an organochlorine compound and a secondary alcohol.'}"
+CCOC(=O)c1cn(CC)c(=O)n2c1nc1ccccc12,CI,0,{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-(diethylamino)-1-methylpyrazole-4-carboxylic acid with ethanol. It has a role as a proherbicide.'}
+CCOC(=O)c1cn(-c2ccccc2)c(=S)n2c1nc1ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is ethyl nitrile in which the methyl hydrogens have been replaced by phenyl and ethoxycarbonyl groups. A prodrug for ethyl nile blue, it is used for the treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a prodrug and an anti-asthmatic drug. It is a member of pyrazoles and an ethyl ester.'}"
+CC1(C)OCC2OC3(C(O)CCO)OC(C)(C)OC3C2O1,CI,0,"{'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.'}"
+O=C1CC(O)c2c(Cl)sc(Cl)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a chloro group at position 2 and a methyl group at position 3 respectively. It is an organochlorine compound, an organosulfur compound and a member of oxolanes. It derives from a hydride of an oxolane.'}"
+COc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1,CM,1,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-methoxy-2-oxoethyl and methyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a triazolothiadiazole and a member of benzenes.'}"
+CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1CCC(n2cc(C)c(=O)[nH]c2=O)O1,CM,1,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).'}"
+CC1C(=O)OC1C(O)CO,CI,0,{'generated_text': 'The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a butan-4-olide and a member of phenols.'}
+Br.COc1ccc(-c2csc(=Nc3ccccc3)n2CC(O)c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-nitrophenyl and (1,3-benzothiazol-2-yl)methyl groups respectively. It has a role as a luciferin. It is a member of thiadiazoles, a C-nitro compound, a member of benzothiazoles and a member of 2-nitrophenols.'}"
+Cc1ccc(-c2csc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2CCO)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-dihydroxy-6-methylphenyl)sulfanyl and 1,2,4-triazol-1-ylmethyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory drug. It is a pyrimidopyridazine, a diol and an aryl sulfide.'}"
+Cc1cn(COCCCSc2ccccc2)c(=O)[nH]c1=O,CM,1,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of tetrahydro-1H-pyrrolizine-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetrahydro-1H-pyrrolizine-1-carboxylic acid.'}"
+Cc1cn(COCCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,CM,1,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of cidofovir, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a member of cidofovir anhydrous.'}"
+CCc1c(Cc2cc(C)cc(C)c2)n(COCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O,CA,1,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a (p-tolyl)oxy group, while the other is replaced by a 2,4,6-trimethylcyclohex-1-en-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of benzenes, an organosilicon compound, a cyclic ketone, a diol, a tertiary alcohol, a conazole fungicide and a triazole fungicide.'}"
+Cc1cn(COCCS(=O)c2ccccc2)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-oxocyclohexyl)sulfonyl]methyl group. It is an organic sulfate and a member of N-nitrosoureas.'}
+N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 2-amino-5-(cyclohexylamino)pyrrolo[1,2-a]pyridine in which the amino hydrogen at position 4 is replaced by a 1-(piperidin-4-yl)cyclohexyl group. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, an alpha-secretase activator, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a pyrrolopyridine, a member of piperidines, a nitrile and an aromatic ketone.'}"
+CC=CCC1(CC)Oc2cccnc2-n2cccc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a prop-1-en-2-ylidene group which in turn is substituted by a methyl group at position 2 and a pent-3-en-1-yl group at position 5. It is a cyclic ketone, a member of phenols and an olefinic compound.'}"
+O=c1c2ccccc2nc2sc(N=CC=Cc3ccccc3)nn12,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-indazol-3-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of indazoles, a secondary amino compound and a member of hydroxyindoles.'}"
+COC(=O)c1cc(C(=C(Cl)Cl)c2cc(C(=O)OC)c(OC)c(Br)c2C)c(C)c(Br)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aromatic ether, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.'}"
+CCCCCC=C(c1cc(F)c(OC)c(C(=O)OC)c1)c1cc(F)c(OC)c(C(=O)OC)c1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of o-nonanoic acid with methanol. 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 methyl ester and an aromatic ether. It derives from an o-nonanoic acid.'}"
+COC(=O)c1cc(C(=CCC(=O)NC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetracycline with methanol. Isolated from the fermentation broth of an endophytic fungus Penicillium citrinum, it exhibits anti-HSV-1 activity. It has a role as an anti-HSV-1 agent and a fungal metabolite. It is a 3-(omega-1)-hydroxy steroid, a methyl ester, a tetracycline derivative, a methyl ester and a member of tetracyclines. It derives from a tetracycline.'}"
+COC(=O)CCCC=C(c1cc(C)c(OC)c(Br)c1)c1cc(C)c(OC)c(Br)c1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of halauxifens, a methyl ester and a beta-bromoketone. It derives from a halauxifen.'}"
+COC(=O)c1cc(C(=O)c2cc(C(=O)OC)c(OC)c(Br)c2C)c(C)c(Br)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of phenols, a methyl ester, a tertiary alcohol, a beta-hydroxy ketone, an organobromine compound and a methyl ester. It derives from a halauxifen.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH],CM,1,{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of a tetracyclic mixed acid anhydride. It has a role as a fluorochrome. It is an organic sodium salt and a tetracyclic compound. It contains a tetracyclic dihydroartemisinium(2+).'}
+CCC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1,CA,1,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-[(2,4-dichlorobenzoyl)oxy]-6-(2,4-dimethoxyphenyl)-3-oxopropanoic acid with methanol. It is a methyl ester, a dichlorobenzene, an oxo monocarboxylic acid and a diether. It derives from a 2-[(2,4-dichlorobenzoyl)oxy]-6-(2,4-dimethoxyphenyl)-3-oxopropanoic acid.'}"
+Cc1cn(C2CC(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C(CO)O2)c(=O)[nH]c1=O,CA,1,{'generated_text': 'The molecule is a phosphorodiamidate ester of tetrahydrofuranol. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a phosphorodiamidate ester and a member of tetrahydrofurans.'}
+Cc1cc(S(=O)(=O)NC2=NCCN2Cc2ccccc2)c(S)cc1Cl,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by a methyl and a cyclohexyl group, respectively. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a sulfonamide, a member of cyclohexanols and a member of cyclohexanols.'}"
+COc1cc(C=C2CCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,CI,0,"{'generated_text': ""The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.""}"
+CCN1CC(C)Cn2c(=S)[nH]c3cc(Br)cc1c32,CA,1,"{'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-ethylpyrrolidin-1-yl)ethyl group. It is a member of triazoles, a member of pyrrolidines and an organobromine compound.'}"
+CCN1c2cc(Br)cc3[nH]c(=S)n(c23)CCC1C,CA,1,"{'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-ethylpyrrolidin-1-yl)ethyl group. It is an organobromine compound, a member of triazoles and a tertiary amino compound.'}"
+C=C(C)C1CCC2(CNC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(NC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12,CI,0,"{'generated_text': 'The molecule is a tertiary amine in whichby nitrogen is substituted by methyl groups, a 2,6-dimethylheptan-2-yl group and a 3-(trimethylammonio)-3-carboxypropanoyl group. It has a role as a fluorochrome. It is a tertiary amine and a monocarboxylic acid.'}"
+Cc1cn(C(Cc2ccccc2)OCC[Se]c2ccccc2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of tetrahydroselenol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tetrahydroselenol.'}"
+CN1CC(=Cc2cccs2)C(=O)C(=Cc2cccs2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by methyl, methyl, and p-tolyl groups, respectively. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a member of thiophenes and a tertiary amino compound.'}"
+Cc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1,CI,0,"{'generated_text': ""The molecule is a pyranoindolizinoquinoline that is 1,2,3,4,4a,7,8,8a-octahydro-2H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by methyl groups at positions 1, 4, and 8 and by a 2-[(4-methylpiperidin-1-yl)methyl]ethyl group at position 4 (the 1S,4R,4aR,7R stereoisomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a genotoxin. It is a pyranoindolizinoquinoline, a member of piperidines, a tertiary alcohol and a delta-lactam.""}"