diff --git "a/data2/hiv/test.csv" "b/data2/hiv/test.csv"
new file mode 100644--- /dev/null
+++ "b/data2/hiv/test.csv"
@@ -0,0 +1,4114 @@
+smiles,activity,HIV_active,molt5
+CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2,CI,0,{'generated_text': 'The molecule is a pyridinium ion obtained by protonation of both tertiary amino groups of esomeprazole. It is a conjugate acid of an esomeprazole.'}
+S=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen on the imino group is replaced by a methyl group. A fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a member of guanidines, an imine, an aryl sulfide and a pyrimidone.'}"
+CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is the cyclic anhydride of 4,5-dihydroxy-2,5-dihydrofuran-3-carboxylic acid. It has a role as an allergen. It is a cyclic ketone, an oxo monocarboxylic acid and a hydroxy monocarboxylic acid.'}"
+CCCC(O)CNCc1ccc(N(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-hydroxybutan-2-yl group and a 2-(dimethylamino)ethyl group. It is a secondary amino compound, a tertiary amino compound and an ethanolamine. It derives from a hydride of an ammonia.'}"
+Nc1ccc(S(=O)(=O)Nc2ccccc2)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. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.'}
+C=C(C)c1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a cyano group at position 7, a propan-2-ylidene group at position 3 and an allyl group at position 5. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, an alicyclic ketone and a nitrile.'}"
+O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a procarbazine(1+).'}"
+O=c1ssc(=Nc2ccccc2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1 and a trimethylsulfanediyl group at position 3. It is a metabolite of the agrochemical pyrazole. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a member of benzenes and a sulfide.'}"
+CCCN=c1ssc(=O)n1CCC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted by a propyl group at position 3. It has a role as a metabolite. It is a member of pyrroles and a thioester.'}"
+O=c1ssc(=Nc2ccc(Cl)cc2)n1-c1ccc(Cl)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 1, 3 and 4 are replaced by N-(p-chlorophenyl)ethyl, methyl and cyclohexyl 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 and an olefinic compound.'}"
+CCCCCCCN=c1ssc(=O)n1CCCCCCC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted at positions 1 and 2 by octyl and hexyl groups respectively. It has a role as a metabolite. It is a member of pyrroles, a sulfoxide and a tertiary amino compound.'}"
+NS(=O)(=O)c1cc(O)nc(O)n1,CI,0,{'generated_text': 'The molecule is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.'}
+CS(=O)(=O)c1cc(O)nc(O)n1,CI,0,"{'generated_text': 'The molecule is a sulfone that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a methylsulfonyl group. It is a sulfone, an oxazolidinone and a sulfone.'}"
+CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1, 1, and 2 by ethoxycarbonyl, methyl, and but-2-enoyl groups, respectively. It is a carboxylic ester, an enol, a tertiary amino compound, a member of cyclohexanones and an ethyl ester.'}"
+CCC(CS(=O)(=O)O)[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-nitroethyl group. It has a role as a nitric oxide donor. It is a C-nitro compound and an alkanesulfonic acid.'}
+CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,CI,0,{'generated_text': 'The molecule is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite.'}
+CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.'}"
+CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)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.""}"
+c1cnc2c(c1)ccc1cccnc12,CI,0,{'generated_text': 'The molecule is a member of the class of methylindoles that is 1H-indole substituted by methyl groups at positions 3 and 5. It derives from a hydride of a 1H-indole.'}
+O=C(NN=Cc1ccc(Cl)cc1Cl)c1ccccc1SSc1ccccc1C(=O)NN=Cc1ccc(Cl)cc1Cl,CM,1,"{'generated_text': 'The molecule is a 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 a disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol.'}"
+OCC1OC(n2cnc3c(Cl)ncnc32)C(O)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 vasodilator agent and an antihypertensive agent. It contains a dantrolene sodium (anhydrous).'}
+O=Nc1ccc2ccccc2c1O,CI,0,{'generated_text': 'The molecule is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.'}
+c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2,3,5-tetrahydro-H-pyrazolo[3,4-b]quinoline substituted by a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrazoloquinoline and a tertiary amino compound.'}"
+CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,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, a hydroxy group at position 2 and a dimethylamino group at position 3. It has a role as a metabolite. It is a member of thianthrenes, a tertiary amino compound and a thiol.'}"
+CC(=NN=C(C)C1CC(CC(=O)O)C1(C)C)C1CC(CC(=O)O)C1(C)C,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid that is 3,4-dihydro-1H-pyrrolizine-1-carboxylic acid which is substituted at positions 3, 4, and 5 by 4,5-dihydro-1H-pyrrolidin-2-yl, methyl, and tert-butyl groups, respectively. It is a tricarboxylic acid, a tertiary alcohol and a member of pyrrolidin-2-ones.'}"
+Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,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 sulfooxy group at position 6, a methyl group at position 3 and a 1-hydroxyethyl group at position 2. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a member of 1-benzofurans, a sulfofuran and a member of phenols.'}"
+CC[N+]12CN3CN(CN(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of ethyl N-methyl-1,3,5-triazine-2,4-diamine. The major species at pH 7.3. It is a conjugate acid of an ethyl N-methyl-1,3,5-triazine-2,4-diamine.'}"
+O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,CI,0,"{'generated_text': 'The molecule is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).'}"
+O=S(c1ccccc1O)S(=O)c1ccccc1O,CM,1,{'generated_text': 'The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy 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.'}
+Cc1cc(O)n2cnnc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by an ethyl 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 pyrazolopyrimidine and a member of pyrazoles.'}"
+Nc1c2ccccc2nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a cyclohexyl group at position 1. It has a role as a histamine antagonist, a muscarinic antagonist, an antiparkinson drug and a radical scavenger. It is a member of cyclohexanols, a member of benzimidazoles and a cycloalkane.'}"
+[O-][N+]1=c2c([nH]c3ccccc23)=[O+][Cu-3]12[O+]=c1[nH]c3ccccc3c1=[N+]2[O-],CI,0,"{'generated_text': 'The molecule is a nitrate salt obtained by reaction of equimolar amounts of nitric acid and tetracycline. It has a role as an antihypertensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a sympatholytic agent. It contains a nitrate(1-) and a tetracycline(1+).'}"
+C[n+]1ccccc1C=NO,CI,0,{'generated_text': 'The molecule is an organic cation that is 1-pyrroline bearing an N-hydroxymethyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.'}
+CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(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 dimethylamino group. It is a phosphorus oxoacid, a member of phosphonic acids and a tertiary amino compound. It is a conjugate acid of a methylphosphonate(1-).'}"
+C=CS(=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.'}
+C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCC12CCCCC2,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.'}"
+CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,CM,1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.'}"
+NNC(=O)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.'}"
+COc1ccc2c(c1OC)C(=O)OC2c1c2c(c(OC)c3c1OCO3)C(C1OC(=O)c3c1ccc(OC)c3OC)N(C)CC2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methyl-5-oxopyrrolidin-2-yl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a member of pyrrolidines and a tertiary amino compound.'}"
+CSSC(SC)SC,CI,0,"{'generated_text': 'The molecule is an organic disulfide having methyl and thiomethyl as the two organic groups. It has a role as a plant metabolite, a volatile oil component and a human metabolite. It is an organic disulfide and a methyl sulfide.'}"
+CC(=O)Oc1ccc2c(oc(=O)c3nc(C)oc32)c1C,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of -1,4-dihydro-2H-furo[2,3-h]chromen-2-one. It is a furanocoumarin and an acetate ester.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1CCO,CI,0,{'generated_text': 'The molecule is a primary alcohol that is ethanol substituted by a naphthalen-1-yl group at position 2. It has a role as a mouse metabolite.'}
+COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2-hydroxy-4-methoxy-3-oxopropyl)nitrilo group at position 2. It is an aromatic ether, a monocarboxylic acid, a tertiary alcohol and a member of phenols. It derives from an oxoacetic acid.'}"
+CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydroisoquinolines that is anhydroisoquinoline substituted by a hydroxy group at position 3, a methyl group at position 4, a prenyl group at position 5 and a 6-hydroxy-4-methyl-2-oxohepta-1,3-dien-1-yl group at position 6. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of tetrahydroisoquinolines, a member of phenols, a tertiary alcohol, a secondary alcohol and a tertiary alpha-hydroxy ketone.'}"
+Cc1cc2c(C(C)C)c(O)c(O)c(C=NCc3ccoc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCc3ccco3)c2c1O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions C-1 and C-8b, a methoxy group at C-2, a methyl group at C-3a, a 4-hydroxy-3-methoxyphenyl group at C-3a, a phenyl group at C-8 and a N-methyl tetrahydrofuran. It is isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterobicyclic compound, a member of phenols and a member of p-quinones.'}"
+CCCCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCCCC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from the marine sponge Petrosia, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of tetracenequinones, a member of phenols and a tertiary alcohol.'}"
+CCCCCCCCCCN=Cc1c(O)c(O)c(CCC)c2cc(C)c(-c3c(C)cc4c(CCC)c(O)c(O)c(C=NCCCCCCCCCC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.'}"
+O=[N+]([O-])c1ccc(S(=O)(=O)NN=CC=Cc2ccccc2)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.'}
+O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organoarsonic acid salt and an organic cation. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).'}
+O=C1CSC2=NCCN12,CI,0,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a methylsulfanyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a thioester. It derives from an adenine.'}"
+[Li]F,CI,0,"{'generated_text': 'The molecule is a radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). It is a chalcogen and a metal atom.'}"
+CCN(CC)CC(O)CNc1c2ccc([N+](=O)[O-])cc2nc2cc(OC)c(OC)cc12,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 ethyl, 2-(diethylamino)ethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a tertiary amino compound, a member of ethanolamines and a primary amino compound.'}"
+COc1cc(C=C2CCOC2=O)ccc1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a 2-(2,4-dioxocyclohexyl)ethoxy 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 ether and a member of cyclohexanones. It derives from a chromone.'}"
+COc1ccc(C=C(C#N)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an allyl group. It is a nitrile and a member of benzenes. It derives from a phenylacetonitrile.'}
+Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2,CI,0,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-aminomethyl-2-methylindole with the amino group of methylamine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antibacterial agent and a drug allergen. It is a member of indoles, an amino sulfonamide, a sulfonamide antibiotic and a sulfonamide antibiotic.'}"
+O=C1NC(=O)C(CCSSCCC2NC(=O)NC2=O)N1,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).'}"
+Cc1ccc(S(=O)(=O)N2CCCCC2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methylsulfonyl group at position 2. It is a metabolite of the agrochemical pyrrolidine. It has a role as a marine xenobiotic metabolite. It is a member of pyrrolidines and an aryl sulfide.'}
+O=c1oc2ccccc2cc1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heterobicyclic compound. It derives from a hydride of a tetraphene.'}"
+CC1CN2CC(C)OB(O1)OC(C)C2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a dimethylamino group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide morpholine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and an organic phosphate.'}
+S=C1NC2(CCCCC2)C2=C(CCCC2)S1,CI,0,{'generated_text': 'The molecule is a sulfoxide resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfoxide. It derives from a dibenzothiophene.'}
+COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12,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=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21,CI,0,"{'generated_text': 'The molecule is an oxo carboxylic acid that is cyclodopa in which the oxo groups at positions 1, 2 and 5 are substituted by phenyl, oxo and 3-(2-carboxyethyl)-4-oxobutyl groups, respectively. It is an oxo carboxylic acid, an enone and an aromatic ketone. It is a conjugate acid of a cyclodopa(1-).'}"
+c1ccc2c(c1)Sc1ccccc1C2=C1c2ccccc2Sc2ccccc21,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[(1R)-1-Methyl-1-(4-methylphenyl)cyclohexyl]-2-methylbicyclo[3.2.1]oct-3-en-2-one. A natural product found in several plant species including Allium sativum and Codonopsis pilosula. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an antioxidant, an antiplasmodial drug, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antibacterial agent. It is an organic disulfide and a member of benzenes.'}"
+CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)c(CCC(=O)OC)c4C)c(C)c3CC,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin.'}
+S=C(NCCNC(=S)SSC(=S)NNc1ccccc1)SSC(=S)NNc1ccccc1,CI,0,"{'generated_text': ""The molecule is an organic disulfide that results from the formal oxidative dimerisation of N'-(methylsulfanyl)-N,N-dimethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.""}"
+CN1C(=O)CCC2(c3ccccc3)CC=C(O)C=C12,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 1-methylpyrrolidin-3-yl group. It is a methyl ketone and a member of pyrrolidines. It derives from a hydride of a tetralin.'}"
+CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a chloro group at position 6 and a 1-methylpiperidin-2-yl group at position 2. It has a role as a nicotinic acetylcholine receptor agonist, an anti-allergic agent, a vasodilator agent and an anti-inflammatory agent. It is a member of thianthrenes, a member of piperidines and an organochlorine compound.'}"
+COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(OC)c2O)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3, methoxy groups at positions 5 and 4' and a prenyl group at position 2'. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a member of hydroxybiphenyls, an aromatic ether and a member of guaiacols.""}"
+O=CNc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the N-(4-nitrobenzenesulfonamido) derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of pyridines. It derives from a valeric acid.'}"
+CN(C)COC(=S)SSSC(=S)OCN(C)C,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.'}"
+CC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,CI,0,{'generated_text': 'The molecule is an acetate salt obtained by combining equimolar amounts of alogliptin and acetic 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+).'}
+Cc1cc(=O)oc2ccccc12,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.'}
+Sc1nnnc2ccccc12,CI,0,"{'generated_text': 'The molecule is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.'}"
+N=C(N)NC(=N)Nc1ccc(Sc2ccc(NC(=N)NC(=N)N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of 1,3-thiazoles, a hydrazone and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.'}"
+O=C1O[Cu-3]2(OC(=O)c3cccc[n+]32)[n+]2ccccc21,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 acid of a neopinone.'}
+CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy groups of ethyl methylmalonic acid with methanol. A methyl ester and an ethyl ester, it is used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a methyl ester and a tertiary alcohol. It derives from an ethyl methylmalonic acid.'}"
+C=C1C(=O)OC2CC3(C)OC3CCC(C)=CC(OC(C)=O)C12,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.'}"
+O=C(O)C1=C(C(=O)O)C2c3ccccc3C1c1ccccc12,CI,0,{'generated_text': 'The molecule is a cyclic ketone. It derives from a hydride of a 5H-benzo[a]cycloheptene.'}
+O=[n+]1[cH-]nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is pyridinium having a methyl group at the 1-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.'}"
+Nc1nc(-c2ccccc2)nc(N)c1N=O,CI,0,{'generated_text': 'The molecule is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a nitro group. It has a role as a central nervous system drug. It derives from a biguanide.'}
+O=P(OCC1CCCO1)(OCC1CCCO1)OCC1CCCO1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphoglycerides that is phosphoglyceride in which the hydrogen of one of the hydroxy groups is replaced by a (4-cyclopropylphenoxy)methyl group. It has a role as a cardiovascular drug. It is a member of phosphoglycerides, a member of cyclopropanes and an aromatic ether.'}"
+O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1,CI,0,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 4,5-dihydroxy-3-(hydroxymethyl)tetrahydrofuran-2-one, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4,5-dihydroxy-3-(hydroxymethyl)tetrahydrofuran-2-one.'}"
+CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,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.'}
+Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying 1,2,4-triazol-1-ylmethyl and 2,4-dihydroxycyclopentyl 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 cyclopropanes, a member of cyclopropanes, a tertiary alcohol, a secondary amino compound and a cyclopropanecarboxylate ester. It derives from a hydride of a 2,4-dihydroxycyclopentanes.'}"
+C[N+](C)(C)c1cc2c(nn1)Nc1ccccc1S2,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 2-phenylethyl group. It is a sulfonium compound and an organic cation.'}"
+CCCCCCCCCCCCCCCCN1CCCCCC1=O,CI,0,"{'generated_text': 'The molecule is a fatty amide resulting from the formal condensation of the carboxy group of heptadecanoic acid with the amino group of 1-pyrrolidin-2-amine. It is a fatty amide, a member of pyrrolidines and a N-alkylpyrrolidine. It derives from a heptadecanoic acid.'}"
+CCN(CC)CCN1C(=O)c2cccc3cccc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline substituted by an oxo group at position N-3 and a beta-N-diethyl group at position C-6. 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 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quinoline alkaloid, an organic heterotricyclic compound, a tertiary amino compound and a delta-lactam.'}"
+COc1ccc(C)cc1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-],CM,1,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by a 4-chlorobenzyl group. A fungicide used to control rice blast. It has a role as an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic fungicide and a sulfone.'}"
+Cc1c(N=Nc2cc(N=Nc3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)c(N)cc2N)cccc1S(=O)(=O)O,CM,1,"{'generated_text': 'The molecule is an arenesulfonic acid that is adenosine in which the sulfo groups are replaced by a guanidino (carbamimidamido) group. It has a role as an Escherichia coli metabolite. It is an arenesulfonic acid, a member of guanidines, a member of pyrimidines, a primary amino compound and a diamino acid. It derives from an adenosine. It is a conjugate acid of a sulfosinate(1-).'}"
+CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CCC2C,CI,0,"{'generated_text': 'The molecule is a benzoate that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a member of benzoates and a C-nitro compound. It derives from an alpha-pinene. It is a conjugate base of a dehydroabietic acid.'}"
+Cc1nc(Cl)c(Cl)c(Cl)n1,CI,0,{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 2 and 6. It has a role as a human xenobiotic metabolite. It is a member of trichlorophenols and a tertiary amino compound. It derives from a benzylamine.'}
+CC1CSS(=O)O1,CI,0,{'generated_text': 'The molecule is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.'}
+O=c1ccc(=O)n(CO)[nH]1,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of the carboxy group of pyrrole-2-carboxylic acid with ammonia. A prodrug for pyrrole, it is used for the treatment of glaucoma, and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a prodrug and a sodium channel blocker. It is a pyrrolecarboxamide and a primary alcohol.'}"
+CCCCCCCCCCn1nnc2c(O)nc(N)nc21,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is decane in which one of the amino groups is substituted by a decyl group. It is used (generally as its acetate salt, known as decylsulfamethyl) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aromatic amide. It contains a decylguanidine(1+).'}"
+c1ccc(SCN2CCN(CSc3ccccc3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiomorpholines that is thiomorpholine which is substituted by a pyrrolidin-1-yl group and a p-(methylsulfanyl)phenyl group at positions 2 and 4, respectively. It is a member of thiomorpholines, a sulfoxide and a member of pyrrolidines.'}"
+CNP(=O)(NC)NC,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, and the other nitrogen 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 carbamimidoylphosphonic acid.'}"
+O=C1C=C(N2CC2)C(=O)C=C1N1CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying a 5-oxo-2-furyl)methylene at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an olefinic compound, an organic heterobicyclic compound and an oxo monocarboxylic acid.'}"
+C=CCOP1(OCC=C)=NP(OCC=C)(OCC=C)=NP(OCC=C)(OCC=C)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphoramidates that is 2-(trimethylamino)ethylphosphoramidate in which the nitrogen of the phosphoramidite is acylated by a (2-furyl)(tert-butyl)amino group. It is an organic phosphoramidate, a C-nitro compound and an ether.'}"
+CC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isopropyl)carboxamide 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 carbamate ester, a ketone, a primary amino compound, a secondary alcohol and a monocarboxylic acid amide.'}"
+Cl[Hg]Cl.O=c1c2ccccc2oc2ccccc12,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of dihydrochloride. It has a role as a sedative. It contains a dihydrochloride.'}
+O=c1c2ccc(Cl)cc2oc2ccc(Cl)cc12,CI,0,"{'generated_text': 'The molecule is an oxabicycloalkane that is 1-hexabicyclo[2.2.1]heptane substituted by a cyclohexyloxy group at position 2. It has a role as a metabolite. It is an oxabicycloalkane, an organochlorine compound and an olefinic compound.'}"
+CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion has that has two methyl groups and a pentadecyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.'}"
+c1csc(-c2nc3sc(-c4cccs4)nc3s2)c1,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a tricyclic diterpene, a polycyclic olefin and a member of octahydronaphthalenes.'}"
+Nc1ccc(-c2nc3sc(-c4ccc(N)cc4)nc3s2)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-aminoethyl and thioxo 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 thioxolanes.'}"
+COc1cc(-c2nc3sc(-c4ccc(O)c(OC)c4)nc3s2)ccc1O,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 antioxidant. It is an organic heterotricyclic compound, a member of phenols, an enol and a member of quinomethanes.'}"
+COc1ccc(-c2nc3sc(-c4ccc(OC)c(OC)c4)nc3s2)cc1OC,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-ol carrying additional 3,4-dimethoxybenzyl and methyl substituents at positions 5 and 6 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 triazolopyrimidines, a member of benzenes, an aromatic ether, a cyclic ketone, an olefinic compound, an enol and a thioester.'}"
+O=[N+]([O-])c1ccc(C=Cc2ccc(N=Nc3ccc(C=Cc4ccc([N+](=O)[O-])cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,CA,1,"{'generated_text': ""The molecule is a arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-hydroxynaphthalen-1-yl)diazenyl substituent 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 naphthols, a bis(azo) compound, a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a Biebrich scarlet(2-).""}"
+O=C(NN=CC=Cc1ccccc1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 4 and 5 by phenyl and methyl groups, respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridazinone, a member of benzenes and a biaryl.'}"
+CCN(CC)CC(=O)Nc1c(C)cc(C(=O)NN)cc1C,CI,0,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by ethyl and 4-chloro-2-methylbutyl 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 carbohydrazide and a tertiary amino compound. It derives from a hydride of a carbazide.'}"
+c1ccc(-c2nc3sc(-c4ccccn4)nc3s2)nc1,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 4-methylpiperidin-1-yl and thioxo groups respectively. It is a triazolobenzothiazole and a thiocarbonyl compound.'}"
+CC(C)(CCC#N)c1nc2sc(C(C)(C)CCC#N)nc2s1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 1,2,4-triazol-1-yl group while a second hydrogen has been replaced by a 4-cyano-1,3-thiazol-2-yl group. It is a nitrile, a member of 1,3-thiazoles, a nitrile and a member of thiazoles.'}"
+CC(CCC(C)OS(=O)(=O)c1ccc(F)cc1)OS(=O)(=O)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is hexane-1,3-disulfonamide in which the hydrogens of the hydroxy groups are replaced by fluorines. It has a role as a xenobiotic and an environmental contaminant. It is a sulfonamide and a sulfonamide.'}"
+OCC(O)C(O)C(O)c1nc2ccccc2s1,CI,0,{'generated_text': 'The molecule is an oxo monocarboxylic acid that is pyruvic acid substituted by a [(2-thienyl)carbonyl]oxy group at position 3. It has a role as a metabolite. It is an oxo monocarboxylic acid and a member of thiophenes. It derives from a pyruvic acid.'}
+CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,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-hydroxyethyl, methyl, oxo, and fluoro 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 dihydroquinoline, a cyclic ketone, a primary alcohol, an oxacycle and a tertiary alpha-hydroxy ketone.'}"
+CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,CI,0,"{'generated_text': 'The molecule is the glycoside of 1,2,3-trihydroxy-5-(9-oxoprostaglandin F2alpha)-octadecanoic acid. It is a glycoside, a hydroxy monocarboxylic acid and a oxo monocarboxylic acid. It derives from a 1,2,3-trihydroxy-5-(9-oxoprostaglandin F2alpha)-octadecanoic acid. It is a conjugate acid of a 1,2,3-trihydroxy-5-(9-oxoprostaglandin F2alpha)-octadecanoate.'}"
+C=CCCCCCCCCCC(C(=O)O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetradecenoic acid having its double bond in the 2-position. It is a tetradecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.'}"
+CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of cyclohexa-1,3-diene-1-carboxylic acid with ethanol. It has a role as a proherbicide. It is an ethyl ester and a cyclohexadiene-1-carboxylic acid.'}"
+COc1ccc2c(=O)c3ccccc3oc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methoxy group at position 2. It has a role as a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.'}"
+O=S(=O)(Oc1ccccn1)c1ccc(Br)cc1,CI,0,{'generated_text': 'The molecule is a organobromine compound that is the N-dimethyl derivative of phenol. It has a role as a chromogenic compound. It is an organobromine compound and a sulfone. It derives from a phenol.'}
+N=C(N)Oc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a guanidine compound bearing a chloro substituent at position 1, a hydroxy substituent at position 2 and a 2-chloro substituent at position 3. It has a role as a metabolite. It is a member of guanidines, a member of monochlorobenzenes and a member of guanidines.'}"
+C#CC(O)c1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a terminal acetylenic compound that is prop-2-yne substituted by a 3,4-dimethoxyphenyl group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a dimethoxybenzene, a terminal acetylenic compound, an aromatic ether and a member of benzenes.'}"
+Cc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is a conjugate base of a clofencet.'}
+CN(C)CCS(=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 methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a tertiary amino compound. It is a conjugate acid of a 2-methylpropanediol(1-).'}
+Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCc3ccccc3)c2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is 1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol substituted at positions 3, 4, 4a, and 6 by hydroxy groups, and at position 6 by a 2-benzyl-1,2,3,4-tetrahydropyrimidin-4-yl group. It is a tetralin, a member of tetralins, a member of pyrimidines, a cyclic ketone and a member of octahydronaphthalenes.'}"
+CCN(CC)CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCN(CC)CC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydroisoquinolines that is an isoquinoline derivative having a tetrahydroisoquinoline core with a chloro substituent at the 6-position and an alkyl group at the 7-position. It has a role as an antibacterial agent, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a member of isoquinolines, a tertiary amino compound, a member of tetrahydroisoquinolines and a member of phenols.'}"
+Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(N=Nc4ccccc4)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(N=Nc4ccccc4)cc3)c2c1O,CI,0,{'generated_text': 'The molecule is a member of the class of tetrahydroisoquinolines that is an isoquinoline derivative having a p-hydroxybenzyl group at the 2-position and an alkyl group at the 10-position. It is a member of tetrahydroisoquinolines and a member of phenols.'}
+Cc1ccc(NC=O)cc1F,CI,0,{'generated_text': 'The molecule is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite.'}
+O=C=Nc1cc(S(=O)(=O)c2ccc(Cl)c(N=C=O)c2)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole 1,1-dioxide in which both of the hydrogens at position 2 have been replaced by p-chlorophenyl 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 1,3-thiazole, a member of monochlorobenzenes, a sulfone and a sulfone. It derives from a 1,3-thiazole.'}"
+CCN(CC)C(C)C(=O)Nc1cccc(Cl)c1C,CI,0,"{'generated_text': 'The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-chlorophenyl group, while a hydrogen attached to the other nitrogen is replaced by a methyl group. It is a N-acylurea and a member of monochlorobenzenes.'}"
+Cc1cccc(CC(=O)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by an oxo group at position 6. It is an oxo carboxylic acid, an alpha-amino acid and a cyclohexenecarboxylic acid.'}"
+c1ccc(N=Nc2ccccn2)nc1,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 4. It is a member of pyrrolidines and a member of pyridines.'}
+O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes.'}"
+O[Si](c1ccc(C(F)(F)F)cc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1,CI,0,{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-trifluoromethylphenyl groups and a hydrogen attached to one of the methyl groups is replaced by a trifluoromethyl group. It is an organosilicon compound and a member of (trifluoromethyl)benzenes.'}
+OC(CNc1ncccn1)c1ccccc1,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.'}
+S=P1(Oc2ccccc2)OCCO1,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 2-(2-hydroxyethoxy)ethyl group. It is a dioxolane, an ortho ester and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.'}"
+COc1cc(N=Nc2ccc(C(=O)N(C)C)cc2)c(C)cc1N=Nc1c(O)nc2ccccc2c1O,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 ethoxymethyl, 2-hydroxyisopropyl, and p-methoxyphenyl 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 ethyl ester and a pyrazolopyridine.'}"
+Cc1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)c(C)cc1N,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 5-oxo-5,8-dihydropyrazolo[1,2-a]pyridine-3-carboxylic acid substituted at position 2 by a 4-amino-5-cyano-1H-imidazol-1-yl group and at position 8 by a 3,4-dimethylpyrrolidin-1-yl group. It is an antifungal drug used for the treatment of invasive aspergillosis in patients who have a FLT3 gene mutation. It has a role as an antifungal drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a pyrazolopyridine, a member of acrylamides, a monocarboxylic acid, an amino acid amide, a tertiary amino compound, a primary amino compound and a nitrile.'}"
+O=C(Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1)c1ccc(N=Nc2ccc3c(S(=O)(=O)O)cccc3c2O)cc1,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 hydroxy groups and at position 5 by a 4,5-dihydroxy-2-(sulfoamino)phenyl group. The disodium salt is the biological stain 'acid red 29'. It is a member of pyrazines, an amino sulfonic acid, a ketone and a primary arylamine. It is a conjugate acid of a pyrazine blue 29:3(2+).""}"
+O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(N=Nc3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1,CA,1,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazole substituted by a [(4-sulfophenyl)diazenyl]nitrilo group, 2-hydroxynaphthalen-1-yl group and a sulfo group at positions 2, 4 and 5 respectively. It is a member of 1,3-oxazoles, a naphthalenesulfonic acid, a member of naphthalenediols, a sulfooxyfonic acid and an alkaloid. It is a conjugate acid of a naphthalene-2,4-disulfonate.'}"
+O=C1OCCN(CCO)C12CCCC2,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is morpholine substituted at the nitrogen atom by a 2-hydroxyethyl group. It has a role as a metabolite and an immunosuppressive agent. It is a tertiary amino compound, a member of morpholines and a primary alcohol. It derives from a morpholine.'}"
+Cc1c(N=O)cc(C(C)C)c(O)c1I,CI,0,{'generated_text': 'The molecule is a pyrrolidinone that is 1-pyrrolidin-2-one substituted by a iodo group at position 4 and a methyl group at position 5. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a pyrrolidinone and an organoiodine compound.'}
+N=C(NN=Cc1ccc(Cl)cc1Cl)C(=N)NN=Cc1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of hydrazines that is 1,2,4-triazine in which all three of the hydrogens attached to the nitrogens have been replaced by methyl groups. 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 hydrazines and a dichlorobenzene.'}"
+CC12CCC(=O)C=C1CCC1C3CCC4(OCC4=O)C3(C)CC(O)C12F,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3-oxocyclohexanone substituted at position 2 by a 3-(4-fluorophenyl)-4-hydroxy-2-methylprop-1-en-1-yl group. It is a member of cyclohexanones, an organofluorine compound and a cyclic ketone. It derives from a 3-oxocyclohexanone.'}"
+Nc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6cccc(N)c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1,CA,1,"{'generated_text': 'The molecule is a pyranoindole that is 3,4-dihydro-2H-pyrano[2,3-a]indole which is substituted at positions 3, 4, and 5 by hydroxy, 4,5-dihydro-1H-pyrazol-2-yl, and oxo groups, respectively. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a member of pyrazoles, a member of phenols, a sulfone, a pyrazole pesticide, a secondary amino compound, a sulfone and a member of oxolanes.'}"
+Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)cc5)cc4)cc3)c(O)c12,CI,0,{'generated_text': 'The molecule is a cyanine dye and an organic sulfide. It has a role as a fluorochrome. It contains a SNIR1(1-).'}
+CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1,CI,0,{'generated_text': 'The molecule is a methanesulfonate salt obtained by reaction of sumatriptan with one equivalent of methanesulfonic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+).'}
+c1ccc(-c2nc3sc(-c4ccccc4)nc3s2)cc1,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydro-H-benzo[c]cycloheptene bearing four methyl substituents at positions 1, 3a, 4 and 8a. It has a role as a plant metabolite. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.'}"
+Oc1ccccc1-c1nc2sc(-c3ccccc3O)nc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzothiazoles that is 1,3-dihydro-2H-1,4-benzothiazole 1,1-dioxide substituted by a 4-hydroxyphenyl group at position 5. 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 dibenzothiazoles, a member of phenols and a cyclic ketone.'}"
+Cc1c(C)c(CC(=O)N2CC2)c(C)c(C)c1CC(=O)N1CC1,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 5 have been replaced by oxo groups. 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 pyrrolidin-2-ones and a monocarboxylic acid amide.'}
+N=C(NN)C(=N)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.'}
+O=C(Oc1ccccc1C(=O)O)c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.'}"
+Oc1nnc(O)c2nc(Nc3ccc(Cl)cc3)ncc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is 1,3-oxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. 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, an oxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4CC3CC12,CI,0,"{'generated_text': 'The molecule is a metabolite of bilirubin, in which a tetrahydroisoquinoline core is involved in the synthesis of medicines and agricultural chemicals. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of isoquinolines, a biladiene and a tertiary alpha-hydroxy ketone. It derives from a bilirubin.'}"
+CN1C(=O)Nc2ncn(C)c2S1(=O)=O,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.'}"
+CN1c2ccccc2Oc2ccc3ccccc3c21,CI,0,"{'generated_text': 'The molecule is an indolizidine alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a methyl group at position 3 and a hydroxy group at position 1. It has a role as a plant metabolite. It is an indolizidine alkaloid and a tertiary amino compound.'}"
+c1ccc2nc3c(nc2c1)[nH]c1ccccc13,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 oxo groups at positions 10a and 11. It is an organic heterotricyclic compound, a cyclic ether and a bridged compound.'}"
+O=S(=O)(O)CC(O)CCl,CI,0,{'generated_text': 'The molecule is an organochlorine compound that is urea in which the two hydrogens on one of the methyl groups are replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. It has a role as a carcinogenic agent. It is a sulfone and an organochlorine compound.'}
+CC12CCC(c3no[n+]([O-])c31)C2(C)C,CI,0,{'generated_text': 'The molecule is an organic cation that is adenosine alkylated at position N1 by a methyl group. It has a role as a human metabolite. It derives from an adenosine.'}
+CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CCOC3=O)CCC12O,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 heterotricyclic compound, a cyclic ether and a cyclic ketone.'}"
+Cn1nc(C(N)=O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 1-amino-1-guanidino-1,3-dihydro-2H-imidazole-4-carboxylic acid; major species at pH 7.3. It is a tautomer of a 1-amino-1-guanidino-1,3-dihydro-2H-imidazole-4-carboxylic acid.'}"
+Nc1nc(N)c(N)c(Nc2ccccc2)n1.O=S(=O)(O)O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the anhydrous form of amezinium sulfate. It has a role as an anticonvulsant, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an antimanic drug. It contains an amezinium sulfate.'}"
+O=C(NN=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NN=Cc1ccc(O)c(S(=O)(=O)O)c1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyridazines that is pyridazine-2,4-dione in which the hydrogens at positions 5 and 6 are replaced by sulfo groups. The disodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of pyridazines and a ring assembly. It is a conjugate acid of a Ponceau S(4-).""}"
+CC1(C)SCC(COC(=O)c2ccccc2)S1,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.'}"
+CCCCN(CCCC)CC1CC(C(C)(C)C)CCC1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tertiary amines that is cyclohexanamine in which the amino hydrogens are substituted by 2-(4-hydroxy-3-methylbutyl)propyl and ethyl groups respectively. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of phenols.'}"
+CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)OCC)NC(=O)OCc1ccccc1,CI,0,{'generated_text': 'The molecule is a organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.'}
+COc1ccccc1C1C=NNC1,CI,0,{'generated_text': 'The molecule is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.'}
+COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by a hydroxy group. It is a nitrile and a member of benzenes. It derives from a phenylacetonitrile.'}
+O=C(NNc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO,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 hydroxymethyl, heptahydrofuran-2-yl, and oxo groups, respectively. It is a metabolite of the herbicide pyridazinone. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a gamma-lactone, a member of phenols and a primary alcohol.'}"
+O=C1CCCC2CCCCN12,CI,0,{'generated_text': 'The molecule is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.'}
+CCOC(=O)C(=CNc1cccc(NC=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC,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.'}"
+CCOc1ccc(C=NNC(=O)C(=O)NN=Cc2ccc(OCC)c(OCC)c2)cc1OCC,CI,0,"{'generated_text': ""The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by ethyl and 3,5-dimethoxybenzyl 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-(2-ethyl-6-methylphenyl)-N-(2-ethylhydrazide.""}"
+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,CI,0,"{'generated_text': 'The molecule is an member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 2,4-dichlorobenzoyl and p-sulfophenyl groups, respectively. It is a metabolite of the agrochemical, 2,5-dichlorobenzoic acid. It has a role as a marine xenobiotic metabolite. It is a member of 2,5-diketopiperazines, a sulfone and a dichlorobenzene.'}"
+OCCN(CCO)CCCNc1ccnc2cc(Cl)ccc12,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 3-(hydroxymethyl)propyl group and a 2,2-dichlorobenzyl group. Obtained from 1-(4-chlorophenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-chlorophenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-[(4-chlorophenyl)(methyl)amino]methyl-2-methylpropane-1,3-diol(1+).'}"
+CC(=O)Nc1ccc2c(c1)Cc1cc(N(CCO)CCO)ccc1-2,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-acetyl-4-hydroxy-2-(hydroxymethyl)butyl group at position 1, an acetylamino group at position 3 and a hydroxymethyl group at position 5. It is a benzazepine, a member of ureas, a tertiary amino compound and an aromatic amine.'}"
+CNCC(OB(c1ccccc1)c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-methylphenoxy)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 an ether.'}
+c1ccc(N2N=[O+][Cu-3]3(O2)ON(c2ccccc2)N=[O+]3)cc1,CI,0,"{'generated_text': ""The molecule is an organic cation that is phenoxazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.""}"
+C(=Cc1ccccc1)C=NCCCCCCN=CC=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a sesquiterpene that is dodecane in which the nitogens at positions 1, 6 and 7 have been replaced by methyl groups. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a sesquiterpene and an aliphatic aldoxime.'}"
+CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,CI,0,{'generated_text': 'The molecule is a cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has a role as a fluorochrome. It is a member of quinolines and a quinolinium ion.'}
+Clc1nc(NC2CCCCC2)nc(NC2CCCCC2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine in which a hydrogen attached to each of the nitrogens is replaced by a cyclohexyl group. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of pyrazines and a member of cyclohexanols.'}"
+Cc1cccc(N(C=O)c2c(O)nc(N)nc2O)c1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-hydroxy-1-hydroxyethyl group at position 1 and by a methyl group at position 5. It is a pyrazolopyridine and a member of phenols.'}"
+O=C(O)C=Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': ""The molecule is a 1,1'-biphenyl compound having hydroxy groups at the 2- and 4-positions. It is a member of 1,1'-biphenyls and a member of hydroxybiphenyls.""}"
+Oc1c(C(O)N2CCOCC2)cc(C(O)N2CCOCC2)c(O)c1O.Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the hemihydrate form of doxapram hydrochloride. 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 contains a doxapram hydrochloride (anhydrous).'}"
+O=C1C=CC(=O)C2C1C1CC3C=CC312,CI,0,{'generated_text': 'The molecule is the simplest member of the class of neoflavanones that is coumarin substituted by a cyclopropyl group at position 4.'}
+Sc1ccc2ccccc2c1CNC1CCCCC1,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon.'}
+CCCC1OC(=O)c2ccccc2S1,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 propyl 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.'}
+CC(=O)Nc1cc(OCC(=O)O)ccc1S(=O)(=O)c1ccc(OCC(=O)O)cc1NC(C)=O,CI,0,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfonic acid group of 5-(methanesulfonyl)-2-(methanesulfonylamino)pyridine-3-sulfonic acid with the amino group of 3-amino-N,N-dimethylacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and an antibacterial drug. It is a sulfonamide, a member of acetamides, a sulfone and a dicarboxylic acid monoamide.'}"
+Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,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 hydroxy groups. Sulfanegen is a prodrug for thiophene and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of thiophenes and a tertiary alcohol.'}"
+CC(=O)NC(=N)NC#N,CI,0,{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the amino hydrogens has been replaced by a cyano group. It has a role as a metabolite. It is a member of acetamides and a member of nitriles. It derives from an acetamide.'}
+COc1ccc(C=Cc2ccc3ccccc3n2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of aminoacridines that is acridine carrying an additional methoxy substituent at position 6. It has a role as a plant metabolite. It is an aminoacridine, an aromatic ether and a secondary amino compound.'}"
+CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C,CI,0,"{'generated_text': 'The molecule is a retinoid that is retinoic acid in which the hydrogens at position 4 have been replaced by an allyl group and the four hydrogens at position 5 replaced by methyl groups. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a member of phenols. It derives from an allyl alcohol.'}"
+CCOC(=O)c1cnc(SCc2ccc(Cl)c(Cl)c2)nc1N1CC1C,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, ethyl, and cyclopropyl groups, respectively. 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 pyrazoles, a member of cyclopropanes, an ethyl ester, a conazole fungicide and an imidazole fungicide.'}"
+CCN(CC)CCOc1ccc(C=C(C#N)c2ccc(OC)cc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound.'}"
+Nc1nc(SCc2ccccn2)c2ncn(C3CCCC3)c2n1,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 cyclopropylmethyl and cyclopropyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, a member of imidazolines and a member of cyclopropanes.'}"
+CC(N)CNCC(C)N,CI,0,{'generated_text': 'The molecule is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.'}
+Oc1ccc(Cl)cc1Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclohexene that consists of cyclohexene bearing a single methyl substituent. The parent of the class of cyclohexenes. It has a role as a solvent. It is a cyclohexene and a cycloalkene. It derives from a hydride of a cyclohexene.'}
+O=C(O)CSCCOCCSCC(=O)O,CI,0,"{'generated_text': ""The molecule is an organic disulfide resulting from the formal 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.""}"
+O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1,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 1,2,4-triazol-1-yl group, which in turn is substituted at positions 2, 4, and 6 by a p-nitrophenyl, p-carboxyphenyl, and methyl groups, respectively. It is a potent, selective inhibitor of cellular complexes that dephosphorylate kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor, an antineoplastic agent and an ERK dimerisation inhibitor. It is a member of pyrimidones, a C-nitro compound and a member of oxolanes.'}"
+CCOc1ccc2c(C)cc(=O)oc2c1,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.'}
+O=CC1(c2ccccc2)NC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.'}"
+COc1ccc(C2(C(OC)OC)NC(=O)N(C)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methoxy-4-oxobut-1-en-1-yl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.'}"
+N=C1NC(=O)C(CC(=O)c2ccc(Cl)cc2)S1,CI,0,"{'generated_text': 'The molecule is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxamide in which the carboxamide nitrogen is replaced by a 4-chlorophenyl group. A prodrug for the anti-hypertensive agent, it is used for the treatment of high blood pressure. It has a role as a prodrug, an antihypertensive agent, an angiotensin receptor antagonist, a sympatholytic agent and a beta-lactam. It is a beta-lactam, an azabicycloalkane, a monocarboxylic acid amide and a member of monochlorobenzenes.'}"
+CCOP(=O)(CC(=O)NC(C(N)=O)C(C)C)OCC,CI,0,"{'generated_text': 'The molecule is a phosphoramidate ester, an organophosphate insecticide and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl 3-hydroxybutyric acid.'}"
+O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1,CI,0,"{'generated_text': 'The molecule is a pyridine alkaloid that is pyridine N-oxide substituted by a methyldisulfonyl group at position 2. Isolated from Allium stipitatum, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of pyridine N-oxides, an organic disulfide and a pyridine alkaloid. It derives from a pyridine N-oxide.'}"
+Cc1ccc(S(=O)(=O)N2CCCCCC2)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 ethyl and cyclohexyl groups. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfonamide and a member of cyclohexanols. It derives from a sulfamethoxamine.'}
+CC1(C)OCC2OC3OC(C)(C)OC3C(OS(C)(=O)=O)C2O1,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 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.'}"
+COc1ccc(-c2c(C)c(C(=O)O)nc(-c3ccc4c(O)c(OC)c5c(c4n3)=NC(C)(C)N=5)c2N)c(O)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted by a [3,5-dimethoxy-4-(2-amino-2-oxoethyl)-3,6-dihydropyrazin-2(1H)-yl]nitrilo group and a hydroxy group at positions 4 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 member of pyrazines, a biaryl, a member of phenols, a dimethoxybenzene, a secondary amino compound, a tertiary alcohol, a primary amino compound and an aromatic amine.'}"
+CCOC(=O)C(Cc1c[nH]c2ccc(N)cc12)(NC(C)=O)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is the ethyl ester of clonixin. It is used as an anti-hypertensive agent and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as an antihypertensive agent, a non-steroidal anti-inflammatory drug, an environmental contaminant and a xenobiotic. It is a member of cyclopropanes, an ethyl ester, an amino acid ester and a tertiary amino compound. It derives from a clonixin.'}"
+O=c1c(Cl)c(Cl)cnn1CCCl,CI,0,{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 2 and 6. It has a role as a human xenobiotic metabolite. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.'}
+CC1C2CCC3C4CC(=O)C56CC5CCC6(C)C4CCC32CN1C,CI,0,{'generated_text': 'The molecule is a methyl ketone that is norbornane with a methyl group at position 8. It has a role as a metabolite. It is a methyl ketone and an organic heterohexacyclic compound. It derives from a hydride of a norbornane.'}
+Cc1c2ccccc2n[c-](CS(=O)c2ccccc2)[n+]1=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1,3-dihydro-2-benzofuran-5-sulfonic acid, obtained by protonation of the sulfonic acid group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1,3-dihydro-2-benzofuran-5-sulfonic acid.'}"
+CC12CCC(O)CC1=CCC1C2CCC2(C)C3=NN=CC3CC12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-pyrido[1,2-a]pyrido[2,3,4-kl]acridin-4-one substituted by a 6-hydroxy-1,2,3,4-tetrahydropyridin-3-yl group at position 4 (the S enantiomer). 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 cyclic ether and a tertiary alcohol.'}"
+N=c1[nH]c(=S)ss1,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 metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.'}"
+CCN(CC)CCCC(C)Nc1ccnc2cc(F)ccc12.CCN(CC)CCCC(C)Nc1ccnc2cccc(F)c12,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-(difluoromethyl)benzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a member of benzamides, a difluorobenzene and a tertiary amino compound. It is a conjugate base of a metoclopramide(1+).'}"
+CCOc1cnn(-c2ccccc2)c(=O)c1SCc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a (2-ethoxyethyl)sulfanediyl group at position 2. It is a metabolite of the drug selexipag. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aryl sulfide and a member of pyridines.'}
+O=c1c(SCc2ccc(Cl)cc2)c(N2CCOCC2)cnn1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 2-(2,4-dichlorophenyl)ethyl group at the nitrogen atom. It is a member of morpholines and a dichlorobenzene. It derives from a morpholine.'}"
+O=c1c(SCc2ccc(F)cc2)c(SCc2ccc(F)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 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.'}"
+CN1CCN=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=NCCN4C)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 2-[5-(piperazin-1-yl)pyrrolidin-1-yl]aminopyrrolidine-1,2-dicarboxamide in which the piperazine amino group is substituted by a pyrrolidin-1-yl group and the hydrogen attached to the pyridine nitrogen is replaced by a 1-methylpiperazin-1-yl group. It is a potent and selective 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 pyrrolopyridine, a N-alkylpiperazine, a N-arylpiperazine, a secondary amino compound, a member of pyrrolidines and a tertiary amino compound.'}"
+CN(N=Cc1ccccc1Cl)C(c1ccccc1Cl)N(C)N=Cc1ccccc1Cl,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-tetramethyl-1,2,4-triazol-1-yl)propyl group. It is a dichlorobenzene, an olefinic compound, a secondary amino compound and a member of triazoles.'}"
+COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc(OC)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 a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CC(=O)Nc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide antibiotic in which 4-aminobenzenesulfonic 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.'}"
+N=C(N)NN=Cc1ccc[nH]1,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 hydrazinyl, methyl, and pyridin-4-yl groups, respectively. It is a hydrazone, a pyridazinone and a hydrazone.'}"
+O=C(Nc1ccc(C2=NCCCN2)cc1)c1ccc(NC(=O)c2ccc(C3=NCCCN3)cc2)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 piperidin-4-yl group. It has a role as a bacterial metabolite. It is a member of piperidines, a pyrimidone, a N-arylpiperidine and a tertiary amino compound.'}"
+Clc1ccc(C=NN=C(NN=Cc2ccc(Cl)cc2Cl)NN=Cc2ccc(Cl)cc2Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 1-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazol-3-amine with the amino group of 1-[2-(2,4-dichlorophenyl)ethyl]aniline. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, relapsed or refractory acute myeloid leukaemia. It has a role as an antifungal drug. It is a hydroxamic acid and a dichlorobenzene.'}"
+CCOC(=O)C(CCC1OCCO1)C(C)=O,CI,0,"{'generated_text': 'The molecule is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by ethoxycarbonyl and 2-oxoethyl groups respectively. It has a role as a metabolite. It is a tetrahydrofuranone, a methyl ketone, an enoate ester and a cyclic ketone.'}"
+CC(=O)Nc1nc(Cl)c2ncn(C3CCCO3)c2n1,CI,0,"{'generated_text': 'The molecule is a benzimidazole that is 1H-benzimidazole which is substituted by a chloro group at position 2 and by a 2-acetamido-2-furyl group at position 5. It is a member of benzimidazoles, an organochlorine compound, a member of furans and a methyl ester.'}"
+CC1CNC(Cc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(CC5=NC(C)CN5)cc4)cc3)cc2)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidinylimidazoles that is 4-(1-methylpiperidin-4-yl)-7-(4-methylimidazol-2-yl)hept-4-enoic acid in which the piperidine NH group is substituted by a 3,5-dimethylpiperidin-1-yl group. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of piperidines, a member of imidazoles, a member of piperidines, an aminopyridine and a tertiary amino compound.'}"
+CC(C)NS(=O)(=O)c1ncnc2[nH]cnc12,CI,0,"{'generated_text': 'The molecule is a benzothiadiazine that is the N-oxido derivative of piroxicam. It has a role as a metabolite. It is a benzothiadiazine, a N-oxide and a sulfonamide. It derives from a piroxicam.'}"
+COc1cc(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)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.'}"
+CCOc1ccc(NC2OC(CO)C(O)C(O)C2NC(C)=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, isopropyl, and 3,5-dihydroxyphenyl groups, respectively. It derives from a uracil.'}"
+O=C(O)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(=O)O,CI,0,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-hydroxy-3-methoxyphenyl 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 hydroxy monocarboxylic acid, a member of phenols and an aromatic ether.'}"
+CN(C)CCCN1CCC2(CCCCC2)CC1,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.'}"
+CCN(CC)CCCCCCNc1cc(C)cc2cccnc12.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a class of pyrroles that is 4-hydroxy-3-methyl-2H-pyrrole-2-carboxylic acid which is substituted at position 3 by a 8-(diethylamino)octyl group. A selective sphingosine-1-phosphate receptor 3 (S1PR3) antagonist. It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of pyrroles, a tertiary amino compound, a monocarboxylic acid and a tertiary amino compound.'}"
+O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O,CI,0,{'generated_text': 'The molecule is a phosphorus oxoacid that consists of six phosphorus covalently bound to a central phosphorus atom. It is a phosphorus oxoacid and a member of phosphonic acids. It is a conjugate acid of a phosphonatooxymethyl(6-phosphonatooxy-3-oxopropanoyl)methyl phosphate(4-).'}
+OCC1(CO)CSSC1,CM,1,{'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 an oxygen and sulfur atom respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.'}
+O=C(Nc1ccc(C2=NCCN2)cc1)C1CCC(C(=O)Nc2ccc(C3=NCCN3)cc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a (2,4-dioxopiperidin-1-yl)methyl group at the 1-position as well as N-phenylpropanamido- and aminomethyl substituents at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of benzenes, a polyazaalkane and a tertiary amino compound. It is a conjugate base of a tilorone(2+).'}"
+CNc1ncnc2nc(C)c(C)nc12,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.'}"
+Nc1c(C(=O)Nc2ccc(C3=NCCN3)cc2)cccc1C(=O)Nc1ccc(C2=NCCN2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 3,4-dihydropyrazin-2(1H)-one substituted by a 2-(4-methylpiperazin-1-yl)ethyl group at position 3. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of pyrazines, a N-acylpiperazine and a pyrazine.'}"
+CN(C)CCC(O)(Cc1ccccc1)c1cccc(Cl)c1,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is propylamine which is substituted at position 3 by a cyclohexyl and p-chlorophenyl group. It is a member of monochlorobenzenes and a tertiary amino compound.'}
+Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-bis(cyclopropyl)propyl group and a pyridin-4-yl group. It is a nitrile, a member of pyridines and a nitrile.'}"
+COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline having a carboxy group at the 4-position and an N-[(2carboxyethyl)amino]methyl substituent at the 5-position. It is a pyrroloquinoline, a monocarboxylic acid and a tertiary amino compound.'}"
+O=C(O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxylate ester that is the methyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(2,6-dimethylphenyl)ethyl group. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a piperidinecarboxylate ester, a tertiary amino compound, a methyl ester and a member of benzenes. It derives from an isonipecotic acid. It is a conjugate base of a phenethylpyridine(1+).'}"
+CCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O,CI,0,{'generated_text': 'The molecule is a 2-carboxylic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 2 is substituted by a hydroxy group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-carboxyoctadecanoate.'}
+N#CCN1CCCCCC1,CI,0,{'generated_text': 'The molecule is a nitrile that is pyridine substituted by a methyl group at position 2. It has a role as a metabolite. It is a nitrile and a member of pyridines. It derives from a pyridine.'}
+COc1ccc(C=CC(CC(NO)c2ccc(OC)cc2)=NO)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxylamine that is N-hydroxymethylamine in which one of the hydrogens attached to the nitrogen is replaced by a 3,4-dimethoxyphenyl group. It has a role as a xenobiotic metabolite. It is a hydroxylamine and a dimethoxybenzene.'}"
+c1ccc2c(c1)c1ccccc1c1nccnc21,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 tertiary amino compound.'}"
+Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted at positions 3, 4, 7, and 10 by hydroxy groups, and at position 17 by a chlorine. 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 tetralins, an organochlorine compound, a cyclic ketone, a tertiary alcohol and a ketene acetal.'}"
+O=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)cc1C(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclopropenylcarboxylate ester that is the methyl ester of cyclopropene-1-carboxylic acid. It is a cyclopropenylcarboxylate ester and a methyl ester. It derives from a cyclopropene-1-carboxylic acid.'}
+Oc1nc2ccccc2c(O)c1N=Nc1cccc(C(F)(F)F)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-hydroxy-5-(trifluoromethyl)phenyl 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, a member of phenols and a member of (trifluoromethyl)benzenes.'}"
+COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.'}"
+Brc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1Br,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium cation having two 1-bromo substituents. It has a role as a bacterial metabolite. It derives from a hydride of a 1,2,3,4-tetrahydroquinoline.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)NCCCS5,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.'}"
+N#CC(C#N)=CN,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dicyano-2-methylpropyl group. It is a nitrile, a member of pyridines and a nitrile. It derives from a cyanamide.'}"
+C1=Nc2ccccc2C1=Cc1c[nH]c2ccccc12,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a pyridin-3-yl group at position 5. It is a member of pyrazoles and a member of pyridines.'}
+COc1ccc(-c2coc3c(OC)c(OC)c(OC)c(OC)c3c2=O)cc1,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.'}"
+COc1cc(NCCN)c2ncsc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is the N-dimethyl derivative of 1,3-dihydro-2H-1,2,4-triazolo[4,3-a][1,4]benzodiazepine. 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 hydrochloride salt in the treatment of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of dithiocarbamic acids and a member of triazoles.'}"
+Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7cc(Cl)ccc7Cl)c(N)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1,CI,0,"{'generated_text': ""The molecule is a cyclic cyanine dye that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen. It is a cyanine dye, a sulfone, a pyrroline, a member of phenols and a ring assembly. It derives from a 3,3'-dihydroxy-N-[(3-sulfo-4-hydroxyphenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]-N-[(3-sulfonatophenyl)diazenyl]naphthalene-1,3-dithio]acetyl]naphthalene-1,3-dithiol. It is a conjugate acid of a cyanidin B(2-).""}"
+Nc1ncnc2c1S(=O)(=O)NCN2,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide bearing a methyl substituent at the nitrogen atom. It has a role as a metabolite. It is a sulfonamide, a member of benzenesulfonamides and a sulfonamide antibiotic.'}"
+C1CNCCN1.Oc1cc(Cl)c(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which one of the hydrogens attached to each of the nitrogens is replaced by a hydroxy group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an anti-arrhythmia drug, a mydriatic agent, a protective agent, a vasodilator agent, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a monocarboxylic acid amide.'}"
+CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic heterobicyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.'}"
+ClCCC1OC(CCCl)OC(CCCl)O1,CI,0,{'generated_text': 'The molecule is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.'}
+O=c1cc(-c2ccccc2)c2ccc(O)cc2o1,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.'}"
+BrCc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a terpene ketone in which a (9S,10R)-10-methyldeca-8,11,14-triene skeleton is substituted at positions 1 and 13 by methyl groups. It has a role as an antidepressant and a metabolite. It is a terpene ketone and a member of octahydronaphthalenes.'}"
+COc1cc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)cc2)c(OC)cc1N=Nc1ccc(N=Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)c1,CA,1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a [2-(methanesulfonyl)-4-(trimethylamino)cyclohexyl]nitrilo 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 member of pyrazines, a member of cyclohexanols, a sulfone, a monocarboxylic acid, a member of cyclohexanols and a sulfonamide antibiotic.'}"
+Nc1nc(O)c(N)c(C(=O)O)n1,CI,0,{'generated_text': 'The molecule is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.'}
+N#CCCN(CCC#N)Cc1c(O)c(O)c(CN(CCC#N)CCC#N)c2ccccc12,CM,1,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,2,4-triazol-1-yl group while a second hydrogen is replaced by a 4-cyano-4-(3,4-dihydroxyphenyl)but-1-yl group. It is a nitrile, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a nitrile.'}"
+O=C(O)C1OC(n2cc([N+](=O)[O-])c(=O)[nH]c2=O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidinones that is 1,3-dihydro-2H-pyrrolidin-2-one substituted by a [4-(5-nitro-2-furyl)butan-2-yl]oxy group at position 5. It is isolated from the fungus Phoma species and acts as an inhibitor of butyrylcholinesterase. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of pyrrolidin-2-ones, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an olefinic compound.'}"
+O=C1NCc2c(O)nc(O)nc21,CI,0,"{'generated_text': 'The molecule is the hydrate of morpholine-3,5-dione. It is a hydrate and a member of morpholines. It contains a morpholine-3,5-dione.'}"
+COC1OC2COC(c3ccccc3)OC2C(S)C1S,CI,0,"{'generated_text': 'The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,e]oxepine substituted by a methoxy group at position 6, a methyl group at position 7 and a sulfanyl group at position 3. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. 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 dibenzooxepine, an aromatic ether and a cyclic ketone.'}"
+Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c2ccc(S(=O)(=O)O)cc12,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a sulfo group attached at position 4 and a 3-(1,3-benzothiazol-2-yl)propyl group attached at position 3. The parent of the class of phorbines.'}"
+Cc1cc(N=Nc2ccc(Sc3ccc(N=Nc4ccc(O)c(C(=O)O)c4)cc3)cc2)c(N)c(N=Nc2ccc(C(=O)O)cc2)c1N,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-diaminophenyl, carboxy, and methyl groups, respectively. It has a role as a bacterial metabolite. It is a member of thiadiazoles, a monocarboxylic acid, a tertiary amino compound, a thiocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a hydride of a 1,2,3-thiadiazole.'}"
+O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-dioxolane substituted at position 2 by a 3-nitrophenoxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a benzodioxole antifungal drug, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an agrochemical. It is a C-nitro compound, a benzodioxole, an aromatic ether and a nitrofuran antibiotic.'}"
+O=P(N1CC1)(N1CC1)N1CCN(P(=O)(N2CC2)N2CC2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphorodiamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-(1-methylpiperazin-1-yl)ethyl groups at the amino nitrogen atom. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, an aminopyridine, a tertiary amino compound, a member of piperazines and a member of cyclopropanes.'}"
+Cc1n(C)c2c([n+]1Cc1ccccc1)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1-(2-carboxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a cyclohexyl group.'}"
+O=C(O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2,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-(methylsulfanyl)ethyl 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 thienopyridine, a sulfone, a member of acetamides and an enol.'}"
+BrCc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a terpene phosphine in which phosphane is substituted with three methyl groups and a 1-phenylpropyl group. It has a role as an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a Wnt signalling activator. It is a terpene phosphine and a member of benzenes.'}"
+COCN1CCC2N(COC)CCC3N(COC)CCC1N23,CI,0,"{'generated_text': 'The molecule is a polyether that is tetrahydrofuran substituted at positions 2, 3 and 4 by methyl groups and at position 6 by a 3-(2-methoxyethyl)-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-5-yl group. It is a prodrug for tetrahydrofuran and is used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent, a prodrug and an ophthalmology drug. It is a polyether, a member of pyrrolidines, an ether and a tertiary amino compound.'}"
+CCCCN(CCCC)c1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two ethyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a tertiary amine.'}"
+CNc1ccc(C=C2C=Cc3ccccc32)cc1,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 methylidene group at position 2. It has a role as a human xenobiotic metabolite.'}
+CCOC(C)C(C=NNC(N)=S)=NNC(N)=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 tetrahydrofuran-2-yl and thioether groups respectively. It has a role as a fungicide and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of thiadiazoles, a member of ureas and an olefinic compound.'}"
+O=C1OC(=O)c2cc3c(cc21)C(=O)OC3=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is the cyclic dicarboxylic anhydride that is the anhydride of 4,5-dihydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.'}"
+CC(=O)OC1=C(C)S(=O)(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).'}"
+Clc1ccc(C=NN2CCCCCC2)cc1Cl,CI,0,"{'generated_text': 'The molecule is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a clotyl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a N-alkylpyrrolidine, a tertiary amine and a member of benzenes.'}"
+CNC(=NCCCN1CCOCC1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NCCCN4CCOCC4)NC)cc3)cc2)cc1,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 pyrrolopyridines, a tertiary amino compound, a secondary amino compound and a member of oxanes.'}"
+Nc1cnn2cnnc2c1,CI,0,"{'generated_text': 'The molecule is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane.'}"
+COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1,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-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+).'}"
+COc1cc(N(C)C)c(OC)cc1C=C1C=Cc2ccccc21,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-methoxy-4-(propan-2-yl)phenyl group at position 1. It is a member of pyrroles, a monomethoxybenzene and a tertiary amino compound.'}"
+COc1cc(OC)c(OC)cc1C=C1C=Cc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethoxy group at position 4, a hydroxy group at position 7 and a methoxy group at position 3 respectively. It is a member of chromenes, an aromatic ether and a member of phenols.'}"
+COc1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methoxy substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a monomethoxybenzene.'}"
+CCN(CC)c1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two ethyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a tertiary amine.'}"
+COc1ccc(OC)c(C=C2C=Cc3ccccc32)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a methoxy group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and an aromatic ether.'}"
+Cc1cc(C=C2C=Cc3ccccc32)ccc1N(C)C,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.""}"
+Nc1cc(S(N)(=O)=O)ccc1SSc1ccc(S(N)(=O)=O)cc1N,CM,1,"{'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-sulfo-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.'}"
+COc1cccc(-c2n[nH]c(=N)o2)c1,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 methoxy group. It has a role as an antihypertensive agent and a sympatholytic agent. It is a member of guanidines and an aromatic ether. It derives from a guanidine and a methylguanidine.'}
+CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is acetone in which one of the hydrogens at position 4 is replaced by a 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it is used in the management of postoperative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a methyl ketone, a dibenzoic acid and a tertiary amino compound.'}"
+C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,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 acetal, a cyclic acetal, a member of phenols, an epoxide and an aromatic ether.'}"
+c1ccc([PH](CCOCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a terpene that is an isomer of neopine (the S,S stereoisomer). Isolated from the roots of Breynia fruticosa, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a terpene and a polyether.'}"
+c1ccc([PH](CCCCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phosphosphinterpene that is sphinganine in which the hydrogens of the hydroxy group are replaced by cyclopropylpenicillenyl and p-tert-butylphenyl groups. It has a role as a hapten.'}
+O=P1(Cl)OCC2(CO1)COP(=O)(Cl)OC2,CI,0,"{'generated_text': 'The molecule is a trialkyl phosphate, an organophosphate insecticide and an organochlorine compound. 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.'}"
+N#CC1(C#N)C(C#N)(C#N)C12CCCCC2,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyano group in the 5-position and a 3,4-dicyanopyrrolidin-1-yl group at the 2-position. It is a nitrile and a cyclic tetrapyrrole. It derives from a hydride of a porphyrin.'}"
+O=P1(NC2CCCC2)OCC2(CO1)COP(=O)(NC1CCCC1)OC2,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)ethoxy 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-).'}"
+CCN(CC)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-propylethanamine in which the methyl hydrogens are replaced by cyclopropyl and 4-chlorobenzyl groups. It is a member of cyclopropanes, a tertiary amino compound and a member of monochlorobenzenes.'}"
+Cc1nc(N)nc2c1CCC(O)S2,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.'}
+CCNC(=N)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a methyl group. It has a role as a metabolite.'}
+Nc1ccccc1-c1cc[nH]n1,CI,0,"{'generated_text': 'The molecule is an organic nitrogen anion that is the conjugate base of (1R)-1-(1-pyrrolidinyl)cyclohexanecarboxamide, obtained by deprotonation of the endoc yclic amino group. It is a conjugate base of a (1R)-1-(1-pyrrolidinyl)cyclohexanecarboxamide.'}"
+CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,CI,0,"{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 1-naphthol with methanol. It has a role as a chromogenic compound. It is a benzoate ester, a member of naphthalenes and an organobromine compound. It derives from a 1-naphthol.'}"
+CCOc1ccc2c(ccc(C=Cc3ccc(O)c4ncccc34)[n+]2C)c1,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.'}
+Cn1cnc2[nH]c(=O)n(O)c(=O)c21,CI,0,"{'generated_text': 'The molecule is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a methyl group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of morpholines and an oxopurine.'}"
+C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.'}"
+O=C(Nc1ccc(Cl)c(Cl)c1)OCC#CCOC(=O)Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the resulting from the formal condensation of the carboxy group of hexachlorocyclopentyl carbamate with the hydroxy group of N-(2,4-dichlorophenyl)ethylamine. 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 a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a nitrile, a dichlorobenzene, an ether and a pyr ynamide. It derives from a hexachlorocyclopentyl carbamate.'}"
+C1=Cc2ccccc2C1=Cc1ccc2c(c1)OCO2,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 4,5-dihydro-1H-indol-1-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of indoles.'}"
+COc1cc(N(C)C)c(OC)cc1C=C1Cc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles carrying methyl, methoxy and 1-benzyl substituents at positions 1, 2 and 5 respectively. It is a member of pyrroles, a tertiary amino compound, an aromatic ether and a member of benzenes.'}"
+COc1ccccc1C=C1C=Cc2ccccc21,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 hydrazone.'}"
+CCCCNc1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It derives from a serotonin.'}
+CNc1ccc(C=C2C=CC=C2)cc1,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.'}
+N=c1c2c(ncn1N)CCN(Cc1ccccc1)C2,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-(1H-tetrazol-5-yl)phenyl group at position 1. It is a histamine H2-receptor antagonist used for the treatment of hayfever, urticaria, and rhinitis. It has a role as a H2-receptor antagonist, an antipruritic drug, a histamine antagonist and an antipruritic drug.'}"
+Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1CCC(=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-dimethylphthalimide with one of the carboxy groups of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It is a dicarboxylic acid and a primary amino compound. It derives from a phthalimide.'}"
+CCOC(=O)C(=O)Cc1nc2ccccc2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-methyl-3-oxo-1,2-dihydropyridine-3-carboxylic acid with ethanol. It is used as a proherbicide for peanuts. It has a role as a proherbicide.'}"
+O=Nc1ccc(O)cc1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an ethyl group at position 4 and a hydroxy group at position 5. It has a role as a plant metabolite. It is a pyridazinone, an enol and a member of phenols.'}"
+COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,CI,0,"{'generated_text': 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone.'}"
+CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-(cyclohexylamino)-2-oxoethyl substituents and the sulfonyl a 4-methylisothiocyanato group. It is a sulfonamide and a member of cyclohexanols.'}
+O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,6-dioxo-1,6-dihydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.'}"
+Cc1nccnc1N1CCCCC1.O=S(=O)(O)O,CI,0,{'generated_text': 'The molecule is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.'}
+O=[N+]([O-])C1C=Nc2ccccc2N=C1,CI,0,{'generated_text': 'The molecule is an organic cation that is phenothiazin-5-ium substituted by a nitro group at position 4. It has a role as a reagent. It is a member of phenothiazines and an organic cation.'}
+Cc1cc2c(C(C)C)c(O)c(O)c(C=NO)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NO)c2c1O,CI,0,"{'generated_text': 'The molecule is a mycotoxic isoxazole antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used to treat bacterial infections including bronchitis and urinary tract infections. It has a role as a mycotoxin, an antibacterial drug and an antifungal drug. It is an isoxazole antibiotic, a member of isoxazoles, a dehydroamino acid and an organic hydroxy compound.'}"
+Cc1cc2c3c(coc3c1-c1c(C)cc3c4c(coc14)C(=O)C(O)=C3C(C)C)C(=O)C(O)=C2C(C)C,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 3,4-dimethyl8,12-trioxodecahydro-2H-pyrano[4,3-b]chromen-11-yl group at position 2, a methyl group at position 3, an oxo group at position 12 and a 2-methylpropanoyl group at position 9. It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ether, a lactone, an enone, an enol and an aromatic ketone.'}"
+S=C(Nc1cccc2ccccc12)NN1CCCCCC1,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 tetrahydropyrimidin-4-yl, 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 pyrazoles, a tertiary amino compound, a hydrazone and an organic sulfide.'}"
+CCCCCCCCCCCc1c(O)c(=O)c2c(oc3c(=O)c(CCCCCCCCCCC)c(O)c(=O)c3n2-c2ccc(N(C)C)cc2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloquinolines that is 1,2,3-trihydroxy-2-methyl-1,4-benzoquinone carrying additional oxo and phenyl substituents at positions 4 and 5 respectively. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrroloquinolines, an enol ether, a tertiary alcohol, a cyclic ketone, a conazole fungicide and a tertiary alpha-hydroxy ketone.'}"
+Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a methyl group at position 5. It is a member of barbiturates and an organosulfur compound.'}"
+NC(=O)CCCCC1CCSS1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It derives from a lipoic acid.'}"
+O=C(O)CCCCC1CCSS1,CI,0,{'generated_text': 'The molecule is a thio-fatty acid derived from hexanoic acid. It has a role as a plant metabolite. It derives from a hexanoic acid.'}
+CN1CCC2(CC1)OCCN2CCO,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-hydroxypropyl 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 tertiary amino compound.'}
+CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,CI,0,"{'generated_text': 'The molecule is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 5. It has a role as a plant metabolite. It is a member of psoralens, an aromatic ether and a delta-lactone. It derives from a psoralen.'}"
+CCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. 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 member of tetracenequinones, a tertiary alcohol and a cyclic ketone.'}"
+N=C(N)NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O,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.'}"
+COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a methoxy group at position 2 and a 3-(dimethylamino)propyl group at position 5. It is an epoxide, a tertiary amino compound and an aromatic ether.'}"
+CC1NCCc2c1[nH]c1ccc(O)cc21,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, hydroxy, and oxo groups, respectively. It is a member of quinolines, a tertiary amino compound and an organic heterobicyclic compound.'}"
+O=c1ccc(=O)n(CN(CCCl)CCCl)[nH]1,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).'}
+CC12CCC(C)(O1)C1C(=O)N(c3nccs3)C(=O)C12,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1,3,4,5-tetrahydro-2H-oxaspiro[4.5]decan-2-one which is substituted at positions 1, 4, and 8 by methyl, oxo, and 2-thienyl groups, respectively. It is a proinsecticide (via hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), and is used to control a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a cyclic ketone, a member of ureas, a thienol, an oxaspiro compound, a thienol and an oxaspiro compound.'}"
+Cn1c2ccccc2c2ccc3c(c21)C(=O)C=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.'}"
+CCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)c(CC)oc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a butanoyl group at position 5 and a pentanoyl group at position 2. Isolated from the leaves of Uvaria kweichowensis, it exhibits antimicrobial and antitumour activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of chromones, a gamma-lactone, an aromatic ether and a member of phenols.'}"
+O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3,CI,0,{'generated_text': 'The molecule is an aporphine alkaloid that is acridine that is substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It is an aporphine alkaloid and an organic heterotetracyclic compound.'}
+Cn1cnc2ccccc2c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,2,3,4-tetrahydrothiazolidin-4-one substituted at position 5 by a methyl group. It has a role as a metabolite.'}"
+c1ccc(N2N=NC3C4CC(C5COCC54)C32)cc1,CI,0,"{'generated_text': 'The molecule is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.'}"
+O=C(O)c1ccccc1C(=O)OC1CC2CC1C1OCC21,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 methoxy group at position 3. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, an ether and a member of cyclohexanones.'}"
+CCCOP(=S)(NC(=N)N)OCCC,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen attached to a sulfur is replaced by a 2-(ethoxycarbonyl)ethyl 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 an ethyl ester.'}"
+O=C(NC(CSSCC(NC(=O)c1cnc2ccccc2n1)C(=O)O)C(=O)O)c1cnc2ccccc2n1,CI,0,{'generated_text': 'The molecule is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has a role as a metabolite. It derives from a captopril.'}
+CN(C)CC1(C)Cc2ccsc2C1O,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.'}"
+CCOc1ccc(C(=O)CCN2CCC3CCC(C3)C2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-ethylcyclohexane-1,2-diamine in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-ethoxyphenyl group. It is a tertiary amino compound and an aromatic ketone.'}"
+O=C(Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(C5=NCCN5)cc4)cc(C4=NCCN4)c3)cc(C3=NCCN3)c2)cc(C2=NCCN2)c1)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(C6=NCCN6)cc5)cc(C5=NCCN5)c4)cc(C4=NCCN4)c3)cc(C3=NCCN3)c2)cc1,CM,1,"{'generated_text': 'The molecule is a homodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.'}"
+Cn1c(N)c(N=O)c(=O)n(C)c1=S,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.'}"
+C=CCn1c(N)c(N=O)c(=O)n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethyl, carboxymethyl and oxo groups, respectively. It derives from a uracil.'}"
+O=c1[nH]c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc1c2c43,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,3,4,5-tetrahydrocyclopenta[c]isoquinoline which is substituted at position 4 by a methyl group and at positions 7 and 8 by oxo and cyclopropyl groups, respectively. It is an anti-inflammatory drug isolated from the fermentation broth of Streptomyces sp. KORDI-3238. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterotetracyclic compound, a cyclic ketone, an enone, a member of cyclopropanes and a tertiary alpha-hydroxy ketone.'}"
+O=C1C2C3CCC(C3)C2S(=O)(=O)C2C3CCC(C3)C12,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=Nc1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 1 and 3. It is a cyclic ketone, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+O=C(O)C(CCSSCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is an organic disulfide and a C-nitro compound. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a disulfide.'}"
+Cc1cc(O)nc(NN=Cc2ccc(Cl)c(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 methyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a secondary alcohol.'}"
+CCCC1C(C#N)(C#N)C1(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 2,4-dicyano-2-methylpropyl group at position 2. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a nitrile and a nitrile.'}"
+COc1ccc(C(=O)C2COC(=O)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of  3,4-dihydro-2H-pyran-1,4-dione. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}"
+CCOC(=O)C(CO)c1nc2c(nc1O)c(=O)n(C)c(=O)n2C,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(2-hydroxypropan-2-yl)oxy]methyl-1,3-dioxolane-5-carboxylic acid with ethanol. It is used as a prodrug for the herbicide metazachlor. It has a role as a prodrug and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzimidazoles, a carbamate ester, an ethyl ester, a hydroxypyrimidine and a member of pyrimidines.'}"
+Cn1c(=S)c2c(nc(SCCc3ccccc3)n2CCc2ccccc2)n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying additional methyl, butyl and mercapto substituents at positions 1, 4 and 5 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 pyrazolidines, a tertiary amino compound, a sulfone and an aromatic ketone.'}"
+CCOC(=O)C=C1C(=O)N(Cc2ccccc2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is pyrrole-2,3-dione substituted by a 2-[(ethoxycarbonyl)(methyl)amino]ethyl group at position 3. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of pyrroles, a carbamate ester and an ethyl ester.'}"
+Cn1c(=O)[nH]c2nncnc2c1=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.'}"
+NNC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,CI,0,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a tertiary amino compound, a member of cyclopropanes and a tertiary amino compound. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.'}"
+O=C(NNc1nc(Cl)nc(Cl)n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a cyclohexyl group and a hydrogen attached to the other nitrogen is substituted by a 2,6-dichlorophenyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a dichlorobenzene and a member of phenylureas.'}"
+O=C1C(=Cc2ccccc2Cl)CCCCC1=Cc1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a cyclopropenylcarboxylate ester resulting from the formal condensation of the carboxy group of cyclopropene-1-carboxylic acid with the hydroxy group of 1-(4-chlorophenyl)ethylamine. It has a role as a pyrethroid ester insecticide. It is a cyclopropenylcarboxylate ester, an organochlorine compound and an enylcarboxylate ester. It derives from a cyclopropene-1-carboxylic acid.'}"
+NC(CC(=O)N=CNO)C(=O)O,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 hydroxy substituent at position 4 and a guanidino group at position 3. It is a member of guanidines, a monocarboxylic acid and a member of guanidines. It is a conjugate acid of a 3-guanidinopropanoate. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.'}"
+O=C1C(=O)N2CCCCc3cccc1c32,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.'}"
+CCOC(=O)C(Cl)C1(O)Cc2cccc3cccc1c23,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-(2,2-dichlorovinyl)-2,2-dimethylethanol with ethanol. It is a bridged compound, an ethyl ester, a member of cyclopropanes and a tertiary alcohol. It derives from a 1-(2,2-dichlorovinyl)-2,2-dimethylethanol.'}"
+Oc1nc(-c2ccccc2)nc2c1OCN(Cc1ccccc1)C2,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 cyclopropyl and methyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic ether and a member of imidazolines.'}"
+O=C1OC(=C2OCc3ccccc32)c2ccccc21,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 phenyl group at position 4.'}"
+CN1COc2c(n(C)c(=O)[nH]c2=O)C1,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 methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a tertiary amino compound. It derives from a 1-methyl-7H-xanthine.'}"
+COc1c(OC)c(OC)c2c(=O)cc(-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.'}"
+CS(=O)(=O)OCCCNCCCOS(C)(=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-).'}
+COc1cc(OC)c2ccc(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.'}"
+OCCN1CC2CCCC1O2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a hydroxymethyl group at position 2. It is a metabolite of the drug morpholine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}
+ClC1(Cl)C2(Cl)C3(Cl)C4C2(Cl)C2(Cl)C4(Cl)C3(Cl)C12Cl,CI,0,{'generated_text': 'The molecule is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene.'}
+CCOC(=O)NP(=O)(NC1CCCCC1)NC1CCCCC1,CI,0,{'generated_text': 'The molecule is a triamine that is the N-cyclohexyl derivative of adipic acid. It has a role as a hallucinogen. It is a triamine and a secondary amino compound. It derives from an adipic acid.'}
+Cc1ccc(NC(=O)NP(=O)(Nc2ccccc2)Nc2ccccc2)cc1Cl,CI,0,"{'generated_text': ""The molecule is a phosphoramidate ester that is the methyl ester of N-(2,6-dimethylindan-1-yl)-N'-(1-cyclopropylethyl)phosphoramidate. 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, fermenting must and wine. It has a role as an antifungal agrochemical. It is a phosphoramidate ester, a member of cyclopropanes and an organochlorine compound.""}"
+CC(C)(C)C1CCC2(CC1)CCN(N1CCCCCC1)CC2,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional cyclohexyl 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.'}"
+NC(=S)NN=C1CCCCC1=NNC(N)=S,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 trimethylsulfanyl group. It is a thiadiazole and a member of thiadiazoles. It derives from a hydride of a 1,2,4-thiadiazole.'}"
+COc1nc(OC)n(C)c(=O)c1OP(=O)(OC)OC,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-(methoxycarbonyl)ethyl group. It is a phosphonic acid and a member of methylphosphonic acids. It derives from a methylphosphonic acid.'}
+CN(C)c1ccc2nc3c(C(=O)O)cc(O)c(O)c3[o+]c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methyl group at position 1, a methyl group at position 3 and an isopropyl group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound.'}"
+CC(C)(N)Cc1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols carrying a chloro substituent at position 2 as well as two methyl substituents at positions 1 and 4 respectively. It is a member of cyclohexanols, a tertiary amino compound and an organochlorine compound.'}"
+COc1ccc(C(=O)C(Br)=CC(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a bromo group. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3,5-dibromo-4-methoxyanthranilate.'}"
+Cc1ccc(O)c(N=O)c1,CI,0,{'generated_text': 'The molecule is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.'}
+CC1(C)NC(=O)N(C(C)(C)C(=O)O)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 a tert-butyl group and the hydrogens at position 5 are substituted by methyl groups. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a member of oxazolidinones and a monocarboxylic acid.'}"
+Cc1ccc(C(CO)(CO)OC(CO)(CO)c2ccc(C)c(C)c2)cc1C,CI,0,"{'generated_text': 'The molecule is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol.'}"
+Nc1c2c(nc(O)c1N=O)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyridines that is 1,2-dihydropyrazolo[3,4-c]pyridine-3,9-dione carrying a lactoyl group at position 5. It has a role as a metabolite. It is a pyrazolopyridine and a lactol.'}"
+CC(C)(CCCCC(C)(C)NC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1,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-chloro-2-methylphenyl group, and in which the nitrogens at positions 1 and 2 are substituted by a hexyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a member of ureas, a tertiary carboxamide and a member of monochlorobenzenes.'}"
+CC(Cl)CN1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tertiary amines that is 1,2,3,4-tetrahydroquinoline in which the amino hydrogens are replaced by methyl groups. It is a member of tertiary amines and a member of monochlorobenzenes.'}"
+CCOC(=O)C(CC1COc2ccccc2O1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydrofuranone that is 2,3-dihydrofuran substituted by a hydroxy group at position 1 and an ethoxycarbonyl group at position 3. It has a role as a Mycoplasma genitalium metabolite. It is a dihydrofuranone, a fatty acid ester, a member of oxolanes and a tertiary alcohol.'}"
+CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a carboxylic ester that is the ethyl ester of cyclohexylcarbamic acid. It is a tertiary amine and a carboxylic ester. It derives from a cyclohexylcarbamic acid.'}
+COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C,CM,1,"{'generated_text': 'The molecule is a cyclic acetal isolated from the culture broth of Streptomyces sp.MK277-AF1. It is an acetal, a cyclic acetal, a carboxylic ester, an organic heterotetracyclic compound, a tertiary alcohol and a secondary alcohol.'}"
+CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is butanedioic acid substituted at position 2 by a 4,5-diiodo-2-(2-oxoethyl)phenyl group. It is a dicarboxylic acid monoamide and an organoiodine compound. It derives from a butanedioic acid.'}"
+CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a 2-[(methoxycarbonyl)oxy]ethyl group at position 4 and a cyclopropyl group at position 11. It is a moderately potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a diterpenoid, an acetate ester, a member of cyclopropanes and an ether.'}"
+Oc1ncnc2c1C(c1ccccc1)c1ccccc1-2,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 phenyl group at position 4.'}"
+c1ccc2c(c1)NC(SSC1Nc3ccccc3S1)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.'}"
+O=c1c(=Cc2ccc(Cl)c(Cl)c2)sc2n1CCN=2,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 have been replaced by p-chlorophenyl groups. It is a member of tetrazoles, a member of monochlorobenzenes and a member of phenylureas.'}"
+N=C1SCC(=O)N1CCN1C(=N)SCC1=O,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyrimidotriazine and a nitrile.'}"
+Cn1c(=O)cc(CC(=O)C(=O)O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a 4-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclohexadiene. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dioxocyclohexa-1,5-dien-1-yl)pyruvate.'}"
+COC1C=CC23c4cc5c(cc4C(O)OC2CN(C)C3C1)OCO5,CI,0,"{'generated_text': 'The molecule is an oxacycle that is 7H-dibenzo[b,d]furan substituted by a methyl group at position 6, a methoxy group at position 13, a hydroxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. 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 aromatic ether, a lactam, a cyclic ketone, an oxacycle, a member of phenols and a tertiary amino compound.'}"
+CC(=O)Oc1cccnc1O,CI,0,{'generated_text': 'The molecule is an acetal that is the methyl acetal obtained by formal condensation of one of the hydroxy groups of ethylene glycol with acetic acid. It is an acetal and a secondary alcohol. It derives from an ethylene glycol.'}
+CC1(Cl)C(=O)NN=C1c1ccc([N+](=O)[O-])cc1,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-methylpropyl 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 secondary carboxamide and an organochlorine compound.'}"
+CC(O)C(O)C(N)CC=O,CI,0,{'generated_text': 'The molecule is an alpha-amino acid ester that is the methyl ester of 2-amino-5-oxo-4-methyl-5-oxohexanoic acid. It is an alpha-amino acid ester and a methyl ester.'}
+Clc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1,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-chloromandelic acid with the carboxy group of p-[(1R,2S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl phosphonate. It is a phosphonic ester, a member of isoquinolines and an organochlorine compound.'}"
+CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a carboxy group at position 5, a hydroxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ketone. It derives from a chromone.'}"
+Brc1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by a bromo group. It is a member of tetraphenes and an organobromine compound. It derives from a hydride of a tetraphene.'}
+CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional ethoxy and acetoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an acetate ester, a tertiary amino compound, an organic heterobicyclic compound and an oxacycle.'}"
+c1ccc(CCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phospho(alkane) that is the S-enantiomer of phosphorous acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a phospho(alkane) and a tertiary alcohol. It derives from a hydride of a phosphorous acid.'}
+CS(=O)(=O)NC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(cyclohexyloxycarbonyl)-N-methyl-N-[(3-sulfocyclohexyl)methyl]cyclohexanamine with the amino group of methylamine. 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 sulfonamide, a member of cyclohexanamines, an organosulfonamide and a tertiary amino compound.'}"
+CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-ethylbenzoyl group. It is a dicarboximide, a benzoate ester, a tetrahydropyridine and a pyrrolidinone.'}"
+Cc1cccnc1NC(=O)NCCCl,CI,0,"{'generated_text': 'The molecule is an N-monosubstituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.'}"
+CCOC(=O)NP(=O)(NC(=O)NOC)NC(=O)NOC,CI,0,{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the amino groups has been substituted by a hydroxy group. It has a role as an insecticide and an agrochemical. It derives from an acetamide.'}
+O=C(Nc1ccc([N+](=O)[O-])cc1)N(c1ccccn1)c1ccccn1,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=C1NC(O)CCN1C1OC(CO)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is cytosine substituted by a 2-hydroxyethyl group at position 3. It has a role as a metabolite. It is a pyrimidone, an aromatic ether and a secondary alcohol. It derives from a cytosine.'}"
+COc1ccc(Cc2c[n+](C)cc3cc(N=O)c(OC)cc23)cc1O,CI,0,"{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of N-(2,3,4,5-tetrahydro-1H-indol-3-yl)-2-methyl-1-oxo-1,3-dihydro-2H-indol-2-one; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3,4,5-tetrahydro-1H-indol-3-yl)-2-methyl-1-oxo-1,3-dihydro-2H-indol-2-one.'}"
+CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)C(N)Cc1ccccc1.[O-][Cl+3]([O-])([O-])O,CI,0,{'generated_text': 'The molecule is the organic chloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has a role as a histological dye and a fluorochrome. It contains an ethyl violet cation.'}
+CC1(C)Oc2ncnc(N)c2C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,4-benzotriazole substituted by an amino group at position 3 and by a cyclohexyl group at position 5. It is a fungicide used for the control of rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of benzotriazoles, a cyclic ketone, an aromatic ether, a member of cyclohexanols and a tertiary amino compound.'}"
+O=S(=O)(O)CCS,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.'}
+CCOC(=O)Nc1cc(Nc2ccc(Cl)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxycarbonyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds in corn and other crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is a member of tetrazoles, a carbamate ester, an ether and a pyrazole pesticide.'}"
+O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.'}"
+Cc1coc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)c1C,CI,0,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carbamimidamidoethyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester proherbicide, fluthiacet-methyl) for the control of grass weeds in cereal crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a member of ureas, a member of pyrimidines, a sulfonamide, a member of monochlorobenzenes, a tertiary amino compound, a monomethoxybenzene and an olefinic compound.'}"
+Cn1c(N)c(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(C)c1=O,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 sulfamoyl 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 amino sulfonic acid, a sulfonamide and a tertiary amino compound. It derives from an amiloride.'}"
+CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=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 phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1,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-acetamido-1,2,4-triazol-1-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of triazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl.'}"
+CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-methyl-1,2,4-thiadiazole-5-sulfonic acid with the amino group of 3-(1-methylpyrazol-5-yl)pentan-2-amine. It is a sulfonamide, a member of pyrazoles, a sulfonamide antibiotic and a secondary carboxamide.'}"
+CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)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 pyrazoles and a sulfonamide. It derives from a phenylbutazone.'}
+CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1,CI,0,"{'generated_text': 'The molecule is an organic phosphonate that is the O-phosphonomethyl derivative of clodronic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a C-nitro compound and an organophosphonate oxoanion. It derives from a phosphonomethylphosphonic acid.'}"
+COc1cc2c(cc1OC)C(Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3CC3c4cc(OC)c(OC)cc4CCN3C)cc1)N(C)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-(2-methoxyethyl)-4-(trimethylamino)benzoic acid with the amino group of 1-benzyl-2-(6-methylpyridin-2-yl)-3-(2-methylpropyl)piperazine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a N-alkylpiperazine, a N-arylpiperazine, a tertiary amino compound, a member of benzamides and an aromatic ether.'}"
+CC(=O)NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that consists of guanidine carrying a carboxymethyl substituent at position 1, a hydroxy substituent at position 4 and a 2-acetamidoethyl group at position 3. It has a role as a metabolite. It is a member of guanidines, a monocarboxylic acid and a member of acetamides. It derives from a guanidine.'}"
+CNc1ccc(C=C2C=Cc3ccccc32)cc1Br,CI,0,{'generated_text': 'The molecule is a member of the class of phenanthrenes that is phenanthrene substituted by a bromo group at position 1. It has a role as a mutagen. It is a member of phenanthrenes and an organobromine compound.'}
+CNc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br,CI,0,{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a bromomethyl subsitituent at the 2-position and a methyl substituent at the 10-position. It has a role as a fluorochrome. It is an organobromine compound and a member of phenothiazines.'}
+Cc1c(CCC(C)C)oc2cc3oc(CCC(C)C)c(C)c3cc12,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-methylpropyl) group. It is an oxabicycloalkane, an ether and a cineole.'}"
+O=c1[nH]c2ncsc2c(=O)n1O,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxamide substituted by a hydroxy group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a monocarboxylic acid amide, a member of phenols and a member of 1,3-thiazoles.'}"
+O=C1N=C(NO)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an isoxazolin-3-yl group at position 5. It has a role as an allelochemical and a phytoalexin.'}"
+O=Nc1cc(-c2nccc3ccccc23)[nH]c1-c1ccccc1,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 phenyl group at position 6 and by a methyl group at position 11. It is an aromatic ether, a cyclic ketone, an organic heterotricyclic compound and a member of phenanthrenes.'}"
+c1ccc([S+](C[Hg]C[S+](c2ccccc2)c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is the conjugate acid of tetrasulfocyanine, obtained by protonation of the tertiary amino group. It is a conjugate acid of a tetrasulfocyanine.'}"
+Cc1ccc([PH](Cc2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1,CI,0,"{'generated_text': ""The molecule is a phosphonic ester that is 2-(cyclohexylphosphoranylidene)-1-(1,1'-biphenyl-4-yl)ethanone in which both cyclohexyl functions are substituted at position 2 by phenyl groups. It is a phosphonic ester and a member of biphenyls.""}"
+Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2cccc3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is a tricyclic hydrocarbon and phosphinate ester that is a synthetic analogue of vitamin B12. It has a role as a vitamin. It is a member of phosphinic acids and a tricyclic hydrocarbon.'}
+Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1C)c1ccccc1C,CI,0,{'generated_text': 'The molecule is a phosphorus hydride consisting of a phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphonic acids and a phosphorus hydride.'}
+COc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccc3ccccc3c2)cc1,CI,0,{'generated_text': 'The molecule is a phosphorus hydride consisting of a tricyclic structure of two cyclopentane rings and a phosphorus atom. It has a role as a solvent and a metabolite.'}
+N#CCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organophosphonate insecticide and an organic phosphonate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a phosphonate.'}"
+Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a terpene derived from spiro[4.5]dec-6-ene by substitution of hydrogens by methyl groups at positions 2 and 5. It is a terpene derived from spiro[4.5]dec-6-ene by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds.'}
+CC(C)C1CC=CCC12C(=O)NC(=O)NC2=O,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 additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.'}"
+O=C1OC2(O)c3ccccc3C(=O)N2N2CCCC12,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-(aminomethyl)-3,4-dihydro-2H-pyran-2-one with the hydroxy groups of 1,2-epoxypropane-1,3-dione. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial activity against Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of pyrans, a lactam and an indole alkaloid.'}"
+Cc1ccc2c(c1)S(=O)(=O)N(C)C(c1ccccc1)=C2,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N,N-dimethyltryptamine in which the hydrogen at position 1 has been replaced by a sulfamoyl 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 hydroxymethyltransferase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a sulfonamide, a member of tryptamines and a primary amino compound. It derives from a N,N-dimethyltryptamine.'}"
+CC(O)(c1ccccc1)c1ccc2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a plant metabolite. It is a member of tetrahydropyridines and a tertiary alcohol.'}"
+CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1F,CI,0,{'generated_text': 'The molecule is a member of the class of phenanthrenes that is phenanthrene substituted by a fluoro group at position 1. It has a role as a mutagen. It is a member of phenanthrenes and a tertiary amino compound.'}
+CNc1ccc(C=C2C=Cc3ccccc32)cc1I,CI,0,{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted by a methyl group at position 3 and a phenyl group at position 2. It has a role as a metabolite.'}
+COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,CI,0,{'generated_text': 'The molecule is a sterigmatocystin that is the 12-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.'}
+Cn1c(=O)[nH]c2c(c1=O)CCCS2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying a 3-sulfanylpropyl substituent at position 2. It has a role as a metabolite. It is a pyrrolizines, an organic sulfide and a thiopyrrolidine.'}"
+Cc1c(CCO)c(=O)n2n1CCCC2,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(hydroxymethyl)-2-furoic acid with the amino group of pyrrolidine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anti-HIV agent. It is a monocarboxylic acid amide, a member of furans and a primary alcohol.'}"
+COC(=O)C1C2CC(=NO)C1C2,CI,0,"{'generated_text': 'The molecule is a isoxazoline that is the methyl ester of isoxadifen. 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 enol, an isoxazoline and a methyl ester. It derives from an isoxadifen.'}"
+O=P(c1ccccc1)(c1ccccc1)N1N=NNC1=Cc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole substituted at position 1 by a 2-(p-chlorophenyl)-3-(1,2,4-triazol-1-yl)propyl group. It is a member of triazoles, a member of monochlorobenzenes and a member of triazoles.'}"
+c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1,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 fragrance. It is a tertiary amine and a member of cyclohexanols.'}
+CC1CCCC2=C1C(=O)N(CSCN1C(=O)C3=C(C1=O)C(C)CCC3)C2=O,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(butan-2-yl)-4-methyl-1,3-oxathiolan-2-yl group. It is a secondary metabolite of the angiotensin-converting enzyme inhibitor, captopril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a dicarboximide, a member of isoindoles, a pyrroline and a tertiary carboxamide.'}"
+CCCCc1ccc(C2=C(O)C(=O)C(c3ccc(CCCC)cc3)=C(O)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and a pentyl group at position 6. It has been 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 and a hydroxy-1,4-naphthoquinone.'}"
+COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,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, a secondary alcohol and a cyclic ketone.'}"
+O=C1NC(=O)C(Cc2ccccc2Cl)N1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohex-2-en-1-one substituted at position 5 by a 2-chlorophenyl group and at position 6 by an oxo group. It has a role as an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a member of monochlorobenzenes and an ether.'}"
+COC(=O)N1C2C3CC4C2C4C3N1C(=O)OC,CI,0,"{'generated_text': 'The molecule is an alkaloid ester that is the methyl ester of morpholine. It is a member of morpholines, a methyl ester and an alkaloid ester.'}"
+CC(=O)OC1c2ccccc2C2c3ccccc3C1C2(C)C(Cl)(Cl)Cl,CI,0,"{'generated_text': 'The molecule is the acetate ester of tetrachloro[bis(2-acetoxyethyl)amino]methyl-2-methylpropan-1-ol. It is a tetrachlorobenzene, an acetate ester and a tertiary amino compound.'}"
+C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4n1[Fe-3]31(Cl)n3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)C(C)=C3CCC(=O)O)=C2,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.'}"
+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(=CC1=O)C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides 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 member of benzamides, an aromatic ether, a member of phenols and a nitrile.'}"
+COC(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a member of phosphinic acids and a phosphinic ester.'}"
+CSc1ccc(C=Cc2ccnc3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-methylpiperidine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic disulfide and a member of piperidines.'}
+Nc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by a bromo group at position 9, a methyl group at position 7 and a methylidene group at position 1. It is a member of acridines, an organobromine compound and a semisynthetic derivative.'}"
+N#CC(=Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a p-chlorophenyl group. It has a role as a mutagen. It is a C-nitro compound and a member of monochlorobenzenes.'}
+CC1(C)OC2OC(CO)C(N)C2O1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted with a hydroxymethyl 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 a tertiary amino compound. It derives from a morpholine.'}
+O=S(=O)(O)CC(O)CSSCC(O)CS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is an organic disulfide that consists of two molecules of 1,1-dihydroxynaphthalene-2,6-disulfonic acid linked by a disulfide bond. It is a conjugate acid of a 1,1-dihydroxynaphthalene-2,6-disulfonate.'}"
+CC=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is an organic phosphonate having a 1-p-p-(p-ethylphenyl)ethyl group at the 1-position. It has a role as a mouse metabolite.'}
+O=C(O)C=CCCC1SCC2NC(=O)NC21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is the methyl ester of [1-(2-hydroxyethyl)-1H-benzimidazol-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 mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide and a benzimidazole fungicide.'}"
+CC1CCc2c(c(CC3CC(=O)NC(=O)C3)nn2-c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is pyrrolo[1,2-a]pyrimidine which is substituted at positions 3, 5, and 7 by methyl, oxo, and cyclohexyl groups, respectively. It is a pyrrolopyrimidine and a cyclohexylalkanol.'}"
+C=CCC(C(=N)C(C#N)(CC=C)C1=CCCCC1)C1=CCCCC1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-phenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile and a member of triazoles.'}"
+COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4,CI,0,"{'generated_text': 'The molecule is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heterotetracyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound.'}"
+CCOC(=O)CN(c1sc(C)c(CC)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-4,5-dihydro-1H-imidazol-1-yl substituent. It is a sulfonamide and a carbamate ester.'}"
+CC1=C(C)C2(C#N)CC(=O)N=C2O1,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 isopropyl group at position 3. It has a role as a metabolite and a mouse metabolite. It is a cyclic ketone, an aromatic ether and a member of phenols.'}"
+CCOC(=O)CN(c1scc(-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-oxo-4,5-dihydro-1H-pyrrol-2-yl substituent. It is a sulfonamide and a carbamate ester.'}"
+O=[N+]([O-])c1cccc(-c2nc3ccccc3[nH]2)c1,CI,0,"{'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'.""}"
+Clc1ccc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3nc2c1,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 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, an organochlorine compound and an organic heterotetracyclic compound.'}"
+Cc1ccc2nc3nc(C)c(C)nc3nc2c1,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.'}"
+Cc1ccc2[nH]c(-c3ccccc3Cl)nc2c1,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.'}"
+CCCCCCCNC1=C(O)C(=O)c2ccccc2C1=O,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 oxo and hexanoyl groups respectively. It has a role as a cofactor. It is a member of 1,4-benzoquinones and a cyclic ketone.'}"
+COC(=O)C1(C)CCCC2(C)C3CC(CO)C(C(C)C)CC3CCC12,CI,0,"{'generated_text': 'The molecule is a diterpenoid isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a diterpenoid, a fatty acid ester and a primary alcohol.'}"
+CC(C)=C1C2CCC1C1CSCC21,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 an isopropyl group at position 2. It has a role as a human metabolite. It is a member of thianthrenes and a tertiary amine.'}
+Cc1ccccc1NS(=O)(=O)c1c(N)ncn1C,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is 1,2,4-thiadiazole substituted by an amino group at position 2. It is an aromatic amine and a member of sulfamides. It derives from a hydride of a 1,2,4-thiadiazole.'}"
+COc1ccc(C(C#N)=Cc2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an allyl group. It is a nitrile and a member of benzenes. It derives from a phenylacetonitrile.'}
+CN(C)CC(CN(C)C)c1cccc(C(CN(C)C)CN(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 groups and in which the hydrogens attached to the carboxamide nitrogen have replaced by methyl groups. It is a tertiary amino compound and a member of benzenes. It derives from a p-methoxybenzylamine.'}
+CCOC(=O)C(C)(C)C(OP(OCC)OCC)=C(C)C,CI,0,"{'generated_text': 'The molecule is a phosphate ester obtained by the formal condensation of the hydroxy group of dimethyl hydrogen phosphate with the carboxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a phosphate ester and a terminal acetylenic compound. It derives from a dimethyl hydrogen phosphate.'}"
+Oc1nc(N2CCOCC2)nc2cc3ccccc3cc12,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine 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 dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic ether.'}"
+CCOC(=O)CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and ethoxycarbonyl groups, respectively. It is an ethyl ester and a phosphonic ester. It derives from a cyclohex-3-ene-1-carboxylic acid.'}"
+O=C1C=C(O)C(=NO)c2ccccc21,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide 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 aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+COc1cc2c(cc1Oc1c(O)c(OC)cc3c1C(C)N(C)CC3)C(C)N(C)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 2-(dimethylamino)ethyl group at position 2 and a 3,5-dimethyl-2-oxoethyl group at position 5. It is an oxolane, a member of oxolanes and a tertiary amino compound. It is a conjugate base of a tetrahydrofuran(1+).'}"
+c1ccc([PH](Cc2cccc3c2Cc2ccccc2-3)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a polycyclic alkane that is an unsymmetrical peroxy compound isolated from the roots of Euphorbia micractina. It has a role as a metabolite. It is a cyclic phospholipid and a polycyclic alkane.'}
+CN1CCC2(CC1)N=C1CCN(C)CC1S2,CI,0,"{'generated_text': 'The molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).'}"
+Cc1nnc(NS(=O)(=O)c2ccc(N=NC3SC(=S)NC3=O)cc2)s1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine having a 2-thienyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It is a sulfonamide and a member of 1,2-thiophenes. It derives from a sulfanilamide.'}"
+Cc1ccc(S(=O)(=O)SC(SCC(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ketone and a sulfone. It derives from a GW 501516 sulfoxide and a GW 501516.'}"
+O=S(=O)(SCCCCSS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,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.'}
+CCOC(=O)c1cn2c3c(cccc3c1=O)CC2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 9,10-dihydro-4H-pyrido[1,2-a]indol-6(7H)-one substituted by an ethoxycarbonyl group at position 2. It has a role as a plant metabolite. It is an organic heterotricyclic compound, an ethyl ester and a tertiary amino compound.'}"
+N#CC1CC12c1ccccc1C(=O)c1ccccc12,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 cyclohexyl group. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a member of cyclohexanones, a tertiary amino compound and an oxaspiro compound.'}"
+CC1=CC(C)C(=O)N(CC(C)N2CCCC2)C(C)=C1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-methyl-2-oxoethyl group at position 2. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite. It is a member of pyrrolidines, a tertiary amino compound and a monocarboxylic acid amide.'}"
+CC1=CC(C)C(=O)N(C)C(C)=C1,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 tertiary carboxamide, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.'}"
+O=C(c1ccccc1)N1CCCCC(Cl)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-diphenylpyrrolidine-3,5-dione carrying a 6-chloro substituent. It is a tertiary amino compound, an organochlorine compound and a member of pyrrolidines.'}"
+C=C1C(=O)OC2CC(C)C3CC(O)OC(OCC)C3(C)CC12,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.'}"
+CN1C2c3ccccc3C3C4c5ccccc5C(C31)C(C2[N+](=O)[O-])N4C,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 1,4,5,6-tetrahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an indol-3-ylmethyl group. It is an organic heteropentacyclic compound, a tertiary amino compound, a cyclic ketone and a tertiary amino compound.'}"
+CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)=NNc1ccccc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-(dimethylamino)-3-methylbutanoic acid with ethanol. 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 an ethyl ester, a tertiary amino compound and a carbamate ester. It is a conjugate base of a 1-(dimethylamino)-3-methylbutanoate.'}"
+COc1cc2ccc(C(=O)O)cc2cc1OC,CI,0,"{'generated_text': 'The molecule is a methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a gout suppressant, a xenobiotic, an environmental contaminant and a drug allergen. It is a monocarboxylic acid and a methoxynaphthalene. It is a conjugate acid of a naproxen(1-).'}"
+NC(=O)C(NN=C(c1ccccc1)c1ccccc1)c1ccccc1,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.""}"
+NC(=O)C(NN=C1c2ccccc2-c2ccccc21)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of hydrazines that is 1,2,3,4,10,10a-hexahydro-6H-[1,2,4]triazino[3,2-a]isoquinoline carrying a trimethylamino substituent at position 4 as well as two phenyl substituents at positions 5 and 8. It is a tertiary amino compound, a member of hydrazines and an aromatic amine.'}"
+O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1,CI,0,"{'generated_text': ""The molecule is a organofluorine compound and an organochlorine compound. It has a role as a blood substitute. It derives from a hydride of a 4,4'-diphenylpiperidine.""}"
+CCOC(=O)C1(C(=O)OCC)COC(=O)C1CN1Cc2cc3ccccc3nc2C1,CI,0,"{'generated_text': 'The molecule is an alpha-substituted pyrraline that is ethyl 4-hydroxy-2-methylpyrraline in which the hydroxy group has been converted to the corresponding ethyl ester. It is a prodrug for tazarotenic acid and 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 an alpha-substituted pyrraline, an ethyl ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 4-hydroxy-2-methylpyrraline.'}"
+CCC[n+]1nc(Nc2ccccc2[N+](=O)[O-])c2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is N-ethylpyridinium having a methyl substituent at the 1-position and a nitro substituent at the 4-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.'}"
+N=C1NC2OC(CO)C(O)C2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxopurines that is 1,3-oxopurine which is substituted by an amino group at position 2 and by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 5. It is a member of oxopurines, an aromatic ether and a secondary amino compound.'}"
+Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphocholines that is the amide obtained by formal condensation of the carboxy group of phosphocholine with the amino group of 1-[2-(1,2,4-triazol-1-yl)ethyl]-1,1,3-triazol-5-amine. It is a member of phosphocholines, a member of triazoles, a tertiary amino compound and a member of phosphocholines.'}"
+Cc1ccc(C(=O)C=C2SSC(=CC(=O)c3ccc(C)cc3)S2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-thioxo-4-thiazole. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a thiocarbonyl compound and an organic disulfide.'}
+CCOC(=O)n1[nH][nH]c2c(c(=O)n(C)c(=O)n2C)n1C(=O)OCC,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, an antinematodal drug and an agrochemical. It derives from a methylcarbamic acid.'}"
+CC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phospho(cyclohexane-1,2-diyl)ethanolamine that has R configuration at the chiral centre. It is an enantiomer of a (S)-phosphop-(1R)-phytoene.'}"
+Cc1ccc(S(=O)(=O)SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1,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 2-cyclohexyl-1-sulfanylethyl group. It has a role as a bacterial metabolite. It is a member of cyclohexanones, a C-nitro compound, a sulfamic acid and a sulfone. It derives from a sulfamic acid.'}"
+CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by formal condensation of the hydroxy group of veratrone with the carboxy group of acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.'}"
+COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C,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.'}"
+COc1ccc(N=c2ssc(SC)c2-c2ccccc2)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 trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a member of 1,2-dithianes.'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 1,4-dihydropyrimido[2,3-d]pyridazin-6-one substituted at positions 2 and 5 by phenyl and methyl groups respectively. It is a pyrimidopyridazine, a sulfonamide and a pyrimidone.'}"
+NC(=O)c1[nH]nc(C2OC(CO)C(O)C2O)c1O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccccc6)CC5C)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 pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of phenols, an aromatic ether, a member of pyrazoles, a tertiary alcohol and a carbamate ester.""}"
+CCOC(=O)N1CCN(C(=O)COc2cc3c(O)c4c(O)c(C)c5c(c24)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)N3)O5)CC1,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 epoxide, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a tertiary carboxamide.'}"
+NS(=O)(=O)c1cc[n+]([O-])c2ccccc12,CI,0,{'generated_text': 'The molecule is a sulfonium betaine obtained by deprotonation of the sulfo group of methyl sulfone. It is a conjugate base of a methyl sulfone.'}
+Cc1ccc(S(=O)(=O)N(CCC(=O)O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a sulfonamide, a member of ureas and a monocarboxylic acid.'}"
+Cc1nnc2ccc([N+](=O)[O-])cc2c1O,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 hydroxy groups. It is a quinoline N-oxide and a member of hydroxylamines.'}"
+O=C(c1ccccc1)C(O)(CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phospholipid that is the hexamethyl ester of phosphorothioic acid. It is a phospholipid and a hexamethyl ester. It derives from a phosphorothioic acid.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC5CCCCCCCCCCCCCC5)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 pyrrolopyrimidine obtained by formal condensation of the carboxy group of 5-hydroxypentadecyl-4-oxo-2H-pyrrol-3-yl beta-D-glucopyranoside with the amino group of 3-(2-hydroxy-5-methylphenyl)-3-oxo-9,10-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate. Isolated from the fermentation broth of Aspergillus fumigatus, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and an Aspergillus metabolite. It is a member of pyrrolidines, a lactam, an aromatic ether, a pyrrolopyrimidine, a beta-D-glucoside, a monosaccharide derivative, a ketone, a tertiary alcohol and a secondary carboxamide.'}"
+COC1=CC(=O)OC1=C(OC)C1OC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3H-furo[2,3-b]pyran substituted by a methoxy group at position 5 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at position 2 respectively. It has a role as a metabolite. It is a member of pyrroles, a member of cyclopropanes and an ether.'}"
+CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,2,3,4-tetrahydroquinoline-3-carboxylic acid substituted by an ethyl group at position 1 and a methyl group at position 4. It is a quinolinemonocarboxylic acid and a tertiary amino compound.'}"
+COc1ccc(CC2NCC(O)C2OC(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 2,5-dihydromorpholine-3,6-dicarboxylic acid in which the hydrogen attached to the nitrogen is replaced by a 3-(hydroxymethyl)-4-methoxyphenyl 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 morpholines, a monocarboxylic acid and a tertiary amino compound.'}"
+O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1,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 cyclohexyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.'}"
+O=C1CSCC(=O)O1,CI,0,{'generated_text': 'The molecule is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.'}
+O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1,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.'}
+C1CCC(NC2CCCCC2)CC1.O=C(O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N=Cc1cccs1,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 7-demethoxycurcum.'}
+O=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4)C32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an ethyl group at position 1, methyl groups at positions 3 and 7 and a cyclohexyl group at position 2. It has a role as a neurotoxin. It is a member of acridines, a cyclic ketone and an ether.'}"
+CCOC(=O)C=C1Nc2cc(Cl)c(Cl)cc2NC1=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-2-chloro-5-[4-(dimethylamino)phenyl]-1H-pyrazol-3-ylpropanoic acid with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, a herbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester and an organochlorine compound.'}"
+COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2Br)cc1OC,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-dimethoxy-4-(2-bromoethyl)benzoic acid with the amino group of ethylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether, a member of bromobenzenes and an aromatic ketone.'}"
+CCOC(=O)c1c(-c2ccccc2)csc1N,CM,1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]thiophene substituted by an amino group at position 4 and a propan-2-ylidene group at position 1. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an ethyl ester.'}"
+N#CC(=Cc1cccs1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.'}
+O=C1c2ccccc2C(=O)c2sccc21,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 plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It is a thienopyridine and a member of benzenes.'}"
+O=C1c2ccccc2CC1(Br)C(Br)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a dibromobenzene that is 2,6-dibromophenol substituted by a cyclopropyl(methyl)amino group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of cyclopropanes, a dibromobenzene and an organobromine compound.'}"
+O=C1c2ccccc2C(=O)C1(Br)C(Cl)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of cyclopropanecarboxylic acid with the hydroxy group of 1-(1-chlorocyclopentyl)-2-hydroxypropan-1-ol. It is a cyclopropanecarboxylate ester, an organochlorine compound and an organobromine compound. It derives from a cyclopropanecarboxylic acid.'}"
+O=C1c2ccccc2C(=O)C1(Br)C(Br)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation between 2,4,6,7,8-hexahydro-1H-cyclopropanecarboxylic acid and methanol. It is a cyclopropanecarboxylate ester, an organobromine compound and an olefinic compound. It derives from a methanol and a 2,4,6,7,8-tetrahydro-1H-cyclopropanecarboxylic acid.'}"
+[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21,CI,0,"{'generated_text': 'The molecule is a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic cation and a cyanine dye. It derives from a hydride of a benzothiazolium.'}"
+CC1CC(C)(C)NC(=CC(=O)N2Cc3cc4ccccc4nc3C2)O1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3. 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, a tertiary alcohol, an organic heterotetracyclic compound and a secondary alcohol.'}"
+CCOC(=O)CC1=NC(C)(C)CC(C)O1,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-methylbutanoic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-methylbutanoic acid.'}
+O=CC1(C(O)C2SCCCS2)SCCCS1,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.'}"
+CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CC1C[N+](C)=C2CCCCC2=C1O,CI,0,{'generated_text': 'The molecule is a sulfonium compound in which the substituents on sulfur are methyl (three) and hydroxy. It has a role as a radical scavenger and an antioxidant.'}
+CCCC(CC)C(C(=O)OCC)C1=NC(C)(C)CC(C)O1,CI,0,{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of the carboxy group of 2-hydroxy-3-methylnonanoic acid with the hydroxy group of 4-hydroxy-2-methylpentanol. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a fatty acid ester and a monocarboxylic acid. It derives from a 2-hydroxy-3-methylnonanoic acid.'}
+CC1CC(C)(C)N=C(C(C)CC(C)(C)C)O1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a fragrance, a pheromone and a plant metabolite. It is a tertiary alcohol and an olefinic compound.'}"
+O=S1(=O)CC2OC(c3ccccc3)OC2C1,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 trimethylsulfanyl group. It is used (particularly as its ethyl ester, known as trimethylsulfide) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical. It is a member of 1,3-benzoxazoles, an aryl sulfide and a member of 1,3-benzoxazoles.'}"
+CC1=C[PH](CCc2ccccc2)(CCc2ccccc2)C=C1C,CI,0,{'generated_text': 'The molecule is a terpene ketone in which a (9S)-geranyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a geranyl group.'}
+O=[N+]([O-])c1ccc([N+](=O)[O-])c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound.'}"
+Cc1noc2nccnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}"
+COc1cc(C=Nc2cc(Cl)c(N=O)c(Cl)c2)ccc1N(CCCCl)CCCCl,CM,1,"{'generated_text': 'The molecule is a member of the class of pyridines that is 1,2,4-triazine which is substituted at positions 3 and 6 by trichloromethyl and ethyl groups, respectively. A fungicide, it is used for the control of rice blast in paddy fields. It has a role as an antifungal agrochemical. It is a member of pyridines, an organochlorine compound, a tertiary amino compound and an ether.'}"
+Cc1ccc(S(=O)(=O)NC(CSSCC(NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of four molecules of thalidomide hydroxide with the amine nitrogen of two molecules of N,N-dimethylbenzenesulfonic acid. It has a role as an insecticide and an agrochemical. It is a sulfonamide, a carbamate ester and a tertiary carboxamide. It derives from a thalidomide.'}"
+COc1ccc(N=CC=Cc2ccccc2)cc1,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 ethoxy 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 pyridine alkaloid and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+C(=Nc1ccccc1)c1ccc(C=Nc2ccccc2)cc1,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 pyridin-4-yl 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 antihypertensive agent and an angiotensin receptor antagonist. It is a member of tetrazoles, a member of pyridines, a member of tetrazoles and a member of pyridines.'}"
+N#CC(C=Cc1ccccc1)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile.'}
+C(=Cc1ccccc1)C=Nc1ccc(CCc2ccc(N=CC=Cc3ccccc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-phenyl-1,2,3,4-tetrahydroisoquinoline in which the hydrogens at positions 2 and 4 have been replaced by p-fluorophenyl groups. It is a member of isoquinolines and a tertiary amino compound.'}"
+N#CC1CC(c2cccs2)Nc2ccccc2N1,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.'}
+NC1=C(c2ccccc2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is the 9-oxo 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 organic heterobicyclic compound and an aromatic ketone. It derives from a canthin-6-one.'}"
+CCCCCCC.CN1C(=O)CN=C(c2ccc[nH]2)c2cc(Cl)ccc21,CM,1,"{'generated_text': 'The molecule is a 1,2-dihydro-1,2-benzodiazepine that is 1,2-dihydro-1,2-benzodiazepine which is substituted at positions 1, 4, and 5 by hexyl, methyl, and octyl groups, respectively. It has a role as a sedative. It is a 1,2-dihydro-1,2-benzodiazepine and a tertiary amino compound.'}"
+N#Cc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is [(1R,2R)-2-(cyclohexylamino)ethyl]phosphonic acid in which the nitrogen of the phosphorus is substituted by a 3-(cyclohexylamino)-2-methylpropyl group. It has a role as a muscarinic antagonist. It is a phosphonic ester, a member of cyclohexanols and a tertiary amino compound.'}"
+CCOC(=O)C(C=Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-sulfamoyloxy group at position 4, a hydroxy group at position 5 and a methoxycarbonyl group at position 2. 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 C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of methylpyridines and a sulfonamide.'}"
+c1ccc(P2CCc3[nH]c4ccccc4c3C2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.'}"
+CCCCCCCCCCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 5 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent and a Penicillium metabolite. It is a furopyran, a lactol and a gamma-lactone.'}"
+CN(C)CCCNC(CC#N)CCC#N,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2-(dimethylamino)ethyl group. It is a nitrile and a tertiary amino compound. It derives from an acetonitrile.'}
+CN(C)c1cc2c3c(c1)CCCN3CCC2,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine.'}"
+Cc1nc2[nH][nH]c(=N)c2nc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}"
+Cc1ncc2c[n+]([O-])ccn12,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tryptamine.'}"
+CCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21,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-(diethylamino)ethyl group, 2-(diethylamino)ethyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative and a GABAA receptor agonist. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of cyclopropanes and a tertiary amino compound.'}"
+CCC(Cc1ccccc1)C1=NC(C)(C)CC(C)O1,CI,0,{'generated_text': 'The molecule is a tertiary alcohol that is 1-(p-ethylpyrrolidin-2-yl)pyridine in which one of the methyl hydrogens is replaced by a cyclohexyl group. It is a tertiary alcohol and a member of pyridines.'}
+CC1CC(C)(C)N2CCC(C(=O)N3Cc4cc5ccccc5nc4C3)C2O1,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-(tert-butylimino)cyclohexyl group. 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 pyrroles, a member of cyclohexanones and an organic heteropentacyclic compound. It is a conjugate base of a rolapitant(1+).'}"
+CCC1OC2CS(=O)(=O)CC2O1,CI,0,{'generated_text': 'The molecule is a member of the class of oxanes that is oxane with a sulfo group at position 2. It has a role as a metabolite. It is an oxanesulfonic acid and a member of oxanes.'}
+CCOC(=O)C=CSCCCC(=O)O,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 4-acetoxybutanoic acid with ethanol. It has a role as a metabolite. It is a monocarboxylic acid and a carboxylic ester. It derives from a 4-acetoxybutanoic acid.'}
+CCCCCCCC(=O)OC1C2C(CC1(C)C)C(=O)C13OC1C(=O)C1(CO1)C23C,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 cyclohexyl group at position 4 and a propanoyloxy group at position 1 respectively. 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 an epoxide, a cyclic ketone, a bridged compound and a lactone.'}"
+COc1ccc(C(C(N)=O)N2CCOCC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a methoxy group at position 4 and a 3-(hydroxymethyl)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 monomethoxybenzene and a tertiary amino compound.'}"
+CC1CCC2CC(=O)NC(=O)CC12,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopentanones that is cyclopentanone substituted at position 3 by a methyl group. It has a role as a metabolite.'}
+NC(=O)C(c1ccccc1)N1CCCC1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by cyclopropyl, p-chlorophenyl and methyl groups respectively. It is a carbohydrazide and a member of monochlorobenzenes. It derives from a hydrazine and a p-chlorophenylethanolamine.'}"
+NC(C(=O)O)C1CC(Cl)=NO1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by chlorine and at position 5 by a hydroxymethyl group. It has a role as a metabolite. It is a member of oxazolidines, a monocarboxylic acid and an organochlorine compound.'}"
+Oc1ccc2ccccc2c1C1=NN2C(=S)NNC2=NN1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3,4-tetrahydrothiadiazole substituted at positions 2 and 5 by (2-thienyl)methyl and hydroxy groups respectively. It is a member of thiadiazoles, a member of thiadiazoles and a member of pyridines.'}"
+CCOc1cc(C2=NN3C(=S)NNC3=NN2)ccc1O,CM,1,"{'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-hydroxyethyl group at position 5. It is a metabolite of the agrochemical, clofencet. It has a role as a marine xenobiotic metabolite. It is a member of thiadiazoles, a member of phenols and a primary alcohol.'}"
+O=[N+]([O-])c1ccc(C2Nc3cc(Cl)c(Cl)cc3S(=O)(=O)N2O)cc1,CI,0,{'generated_text': 'The molecule is an organic nitrate salt prepared from equimolar amounts of hydroxychlortetramic acid and nitric acid. It contains a hydroxychlortetramic acid.'}
+Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,CA,1,{'generated_text': 'The molecule is an oxoproline derivative having an oxo group at the 2-position and the methyl group at the 5-position. It is an oxoproline derivative and a ketone.'}
+Cc1cc(C)nc(NC(=O)Nc2ccccc2)c1,CI,0,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.'}
+O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by iodine , 3,5-diiodo-4-hydroxyphenyl, and iodo groups, respectively. An inhibitor of brain glutamate decarboxylase. It has a role as a bacterial metabolite and an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a member of benzoic acids, a member of phenols and an organoiodine compound.'}"
+S=C(Nc1ccccc1)Nc1ccccc1S,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a sulfanyl group at position 3. It has a role as a metabolite. It is a member of pyrazoles and an aryl thiol.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOCC=C(C)CCC=C(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 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.'}"
+C[N+](C)(C)CCC[N+](C)(C)CCN1C(=O)c2cccc3cccc(c23)C1=O,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium 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.'}"
+CN(C)c1nn2c(-c3ccccc3)nnc2s1,CI,0,"{'generated_text': 'The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a methyl group at position 3 and an isopropyl group at position 6. It is a metabolite of the anti-HIV drug, terbutaline. It has a role as a drug metabolite. It is a member of triazoles and a triazolothiadiazole.'}"
+COc1ccc(OC)c(C=Cc2cnnc3ccccc23)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional methoxy substituent at position 4 as well as two methyl substituents at positions 2 and 4 as well as a vinyl substituent at position 5. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of isoquinolines, a member of benzenes and an aromatic ether.'}"
+CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NN,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [(2-carbamoyl-4-methylpiperazin-1-yl)carbonyl]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 member of piperazines, a carbamate ester, a carbamate fungicide and a carbamate fungicide.'}"
+COc1cc2cnc3c4cc(OC)c(OC)cc4ccc3c2cc1OC,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-ol 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 organic heterotetracyclic compound.'}"
+CCC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1,CM,1,"{'generated_text': 'The molecule is an arenesulfonic acid that is m-[(4-sulfophenyl)methyl]-1-oxoethanesulfonic acid carrying an additional ethyl substituent at position 2. The corresponding enol, nepafenac, is a prodrug of m-[(4-sulfophenyl)methyl]-1-oxoethanesulfonic acid. Used (as its hydrochloride salt) as a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a non-narcotic analgesic, a xenobiotic, an environmental contaminant and a drug allergen. It is an arenesulfonic acid and a member of cyclopropanes. It is a conjugate acid of a nepafenac(1-).'}"
+CNC(=O)OCC1=CC(=O)C(OC)=CC1=O,CI,0,"{'generated_text': 'The molecule is a hydroxypyridine that is pyridine substituted by a hydroxy group at position 3, a methoxy group at position C-4, and an oxo group at C-5. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a hydroxypyridine, a monomethoxybenzene and a member of phenols. It derives from a chlorpyridine.'}"
+CNC(=O)OCC1=CC(=O)C(C)=CC1=O,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxamide that is nicotinamide substituted by a methoxy group at position 4 and a 3-oxo-3-(pyridin-4-yl)propyl group at the carbamoyl nitrogen atom. 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, a N-methylpyridine, a pyridinecarboxamide and a member of pyridines.'}"
+O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC=CC2C2CCC21,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 cyclopropyl and methyl groups, respectively. It has a role as an antinematodal drug. It is a member of benzimidazoles, a carbamate ester, an olefinic compound and a tertiary amino compound.'}"
+O=C1OCCN1N1C(=O)CC2(CCN(Cc3ccccc3)CC2)C1=O,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.'}
+CN1CCC(OC(=O)C(O)(C#Cc2ccccc2)c2ccccc2)CC1,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 (1-methylpiperidin-2-yl)carbonyl group at position 2. It has a role as a local anaesthetic. It is a member of morpholines, a tertiary amino compound, a cyclic ketone and a tertiary amino compound.'}"
+Nc1snc2ncccc12,CI,0,"{'generated_text': 'The molecule is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.'}"
+COc1cc2cc[n+](C)c(Cc3ccccc3)c2cc1OC,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of 6-(dimethylamino)-N-methyl-1-naphthamide It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-(dimethylamino)-N-methyl-1-naphthamide.'}
+Cc1cc(NC(=O)NCC(Cl)=CCl)c2ccccc2n1,CI,0,{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a cyclohexyl group and a hydrogen attached to the other nitrogen is substituted by a 2-chlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas and a member of monochlorobenzenes.'}
+N#CCCC(CC#N)S(=O)(=O)O,CI,0,{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a pentanenitrile.'}
+C=C(Br)CNC(=O)Nc1ccccn1,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 bromine, and a hydrogen attached to the other nitrogen is substituted by a prop-2-yn-1-yl group. It is a major soil metabolite of urea. It has a role as a reagent and a nematicide. It is a member of ureas, an organobromine compound and a member of ureas.'}"
+O=C(CCC[n+]1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F,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 trifluoromethyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.'}"
+Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([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.'}
+NC(=O)N1c2ccccc2C=Cc2ccccc21,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 phenyl and methyl groups, respectively. It has a role as an antinematodal drug, a tubulin modulator, a microtubule-destabilising agent and a hepatotoxic agent. It is a member of benzimidazoles, a carbamate ester and a member of benzimidazoles.'}"
+COc1cc(CC2C(O)C3CCN2CC3)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dimethoxycyclohexanone substituted at position 5 by a 2-(2-methoxyethyl)-1,3-benzodioxol-5-yl group. It is a member of 1,3-benzodioxoles, a cyclic ketone and an aromatic ether.'}"
+CN(C)c1ccc(N=Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one 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-lactam.'}"
+CC(=O)C1c2ccccc2C(C(C)=O)(c2ccccc2)C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic monoterpene ketone that is norcamphor carrying two oxo substituents at positions 3 and 6. It is a bridged compound, a cyclic monoterpene ketone and a cyclic monoterpene ketone.'}"
+CC(C)(C)C1COP(=S)(C(C)(C)C)OC1.CC(C)(C)C1COP(=S)(C(C)(C)C)OC1,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is the ethyl ester of [4-(trimethylsulfanyl)phenyl]phosphorothioic acid. A phospholipid biosynthesis inhibitor, it is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Pythium species. It has a role as a phospholipid biosynthesis inhibitor, an agrochemical and a quinone outside inhibitor. It is an organic thiophosphate and an organothiophosphate insecticide.'}"
+CCN(CC)S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by two chlorine atoms. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a member of sulfamides and a member of monochlorobenzenes. It derives from a sulfamethoxazole.'}
+C[N+]12CN3CN(C1)S(=O)(=O)N(C3)C2,CI,0,"{'generated_text': 'The molecule is a sulfonamide and a guanidinium ion. It has a role as an antihypertensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antiglaucoma drug.'}"
+COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,7-diazaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(methoxycarbonyl)phenyl group which in turn is substituted by a hydroxy group and a 3-(methoxycarbonyl)propyl group at the carbon atom. It has a role as a metabolite. It is an azaspiro compound, a member of pyrroles, an ether, an enol and a tertiary carboxamide.'}"
+CCCCCCCCCCNC(C)=O,CI,0,{'generated_text': 'The molecule is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid.'}
+O=C(O)c1cnn2c(=S)[nH]cnc12,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 hydroxy group at position 4 and by a thioxo group at position 5. It is a thiadiazole, a member of thiadiazoles and an aromatic ether.'}"
+COC(=O)C1ON(C(=O)c2ccccc2)C(C)C2OC12,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 6 by methyl, oxo, and (2-furyl)oxy groups, respectively. It is an oxazolidinone, a member of furans, a methyl ester, an enol, an aromatic ether and a cyclic ketone.'}"
+CN(C)CC1C2C=CC(C3CC23)C1CN(C)C,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl 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 dibenzoazepine and a tertiary amino compound. It derives from an imipramine.'}"
+CC(C(=O)O)=C(C)c1ccccc1.CC(C(=O)O)=C(C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 4, a methylidene group at position 5 and a 3-methyl-2-oxohepta-1,5-dien-1-yl group at position 6. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and an olefinic fatty acid.'}"
+C[Sn](C)(Cl)Cl.Oc1ccccc1C=NCCN=Cc1ccccc1O,CI,0,{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 2 and 6. It is a member of trichlorophenols and a member of monochlorobenzenes.'}
+N#CC(=Cc1ccc(-c2ccccc2)cc1)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#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1,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.'}
+CC1C(N2CCCCC2)N(C(=O)c2ccccc2)SC12c1ccccc1-c1ccccc12,CI,0,{'generated_text': 'The molecule is a thioxanthene derivative having a carboxy group at the 2-position and an N-methylpiperidin-4-yl group at the 10-position. It has a role as a dopaminergic antagonist. It is a member of thioxanthenes and a monocarboxylic acid amide.'}
+CCC(C(=O)OC)C1CCN(C)C(=O)C12CO2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-hydroxy-3-methylbutyl)piperidine-4-carboxylic acid with methanol. It is a methyl ester, a member of piperidones, a tertiary amino compound, an organic heterobicyclic compound and a tertiary amino compound.'}"
+O=C1NC2CC=CCC12,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.'}"
+O=C1NC(c2ccco2)N2C(=O)NC(c3ccco3)N12,CI,0,"{'generated_text': 'The molecule is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.'}"
+C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt consisting of equimolar amounts of dextrobupivacaine(1+) and choline. It is a quaternary ammonium salt and an organic cation. It contains a dextrobupivacaine(1+).'}
+C(=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2,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.'}"
+CS(=O)(=O)c1ccc(C=C2C=Cc3ccccc32)cc1,CI,0,{'generated_text': 'The molecule is a sulfone resulting from the oxidation of the sulfur atom of dimethylsulfone. It is a sulfone and a member of cyclohexenones. It derives from a dimethylsulfone.'}
+c1ccc(C(c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a phospho(cyclohexane-1,2-diyl)ethanolamine that is the (R)-enantiomer of phosphatidylethanolamine. It has a role as a vasodilator agent. It is a phospholipid and a tertiary alcohol. It derives from a hydride of a phosphoethanolamine.'}"
+CCCCN(CCCC)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 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-(diethylamino)-2-hydroxypropyl group at position 6. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite, an antimicrobial agent and a bacterial metabolite. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a secondary alcohol and a tertiary amino compound.'}"
+C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)O)c4n1[Co-2]31n3c(c(C)c(C=C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)O)=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.'}"
+N=C1NC2=NC(=O)C(=O)N2N1,CI,0,{'generated_text': 'The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.'}
+CC(O)(c1ccncc1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,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-acetyl-1-methylpiperidin-4-yl substituent.'}"
+CCOC(=O)c1c(C)c2c(n1C)CCc1c[nH]nc1-2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 7,7a-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterobicyclic compound.'}"
+CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O,CI,0,"{'generated_text': ""The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.""}"
+Clc1ccc2c(c1)Sc1ccc(Cl)cc1S2,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound 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 organosulfur heterocyclic compound and an organochlorine compound. It derives from a 1,3-benzothiazole-2-thiol.'}"
+C=C1CCOC2(C(O)C(C)(O)CO)NC(=O)C1(O)NC2=O,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-amino acid ester, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+CCO.CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccccc1)CN2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of glycylsalicylic acid with the hydroxy group of ethanol. It is a prodrug for glycylsalicylic acid that is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as a prodrug, a xenobiotic and an environmental contaminant. It is a member of guanidines, an ethyl ester, a tertiary amino compound, a primary alcohol and a glycyl ester. It derives from a glycylsalicylic acid.'}"
+CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)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 and a sedative. It contains a dantrolene sodium (anhydrous).'}
+COc1ccc(CN2CC(C)N(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)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)N4)O6)C(C)C2)cc1,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 5-(2,3-dihydroxy-4-[(2-methoxyphenyl)(5,6-dimethyl-4-oxo-4H-pyran-2-yl)methyl]aminomethyl)phenyl]-3-oxopropan-2-yl-9-hydroxy-2-methylpropan-2-one with the carboxy group of acetic acid. It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent and a bacterial metabolite. It is an aromatic ether, a member of phenols, a methyl ester, a member of pyrroles, a carboxylic ester and an oxacycle.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(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-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.'}"
+Cc1cc(C)[s+]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.'}"
+Cl[Pd-2]1(Cl)NCC[N+]12CC2,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.'}"
+C[PH]1(c2ccccc2)CCC(N)=C(C#N)C1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the cyanomethyl ester of [2-(2,4-dimethylphenyl)ethyl](cyano)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic amine and a phosphonic ester.'}"
+Cn1cccnc1=O,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 pyrrolidine alkaloid.'}
+N=C(CS)NC1CCCCC1,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=C(CS)NCc1ccccc1,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.'}
+C(=CCSc1ccccc1)CSc1ccccc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(methylsulfanyl)phenol. It is an organic disulfide and a member of benzenes.'}
+CCOP1(=O)OCC(C(C)(C)C)CO1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the ethyl ester of 3-hydroxy-2-methylbutanoic acid. It has a role as a metabolite. It is a phosphonic ester, a primary alcohol and a secondary alcohol. It derives from a 3-hydroxy-2-methylbutanoic acid.'}"
+Cc1cccnc1NC(=S)Nc1cccc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the amide obtained from formal condensation of the carboxy group of [2-(trifluoromethyl)pyridin-4-yl]aminoethyl hydrogen carbonate with the amino group of benzene-1,2-diamine. 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 thioureas, a benzenecarboxamide, an organofluorine compound and a benzenecarboxamide fungicide.'}"
+Cc1ccc(C(C#N)=Cc2cccc([N+](=O)[O-])c2)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-methylcyclohexanecarboxamide in which the methyl hydrogens are replaced by cyano and p-tolyl groups. It is a C-nitro compound, a nitrile and a cyclohexanecarboxamide.'}"
+O=C1c2cccc3cccc(c23)C(=O)N1NCCO,CI,0,"{'generated_text': 'The molecule is a primary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite. It is a member of naphthalenes, a primary alcohol and a member of ethanolamines.'}"
+CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogens attached to the phosphorus are substituted by a butyl and a 1-phenylpropyl group. It has a role as a flavouring agent. It derives from a phosphonic acid.'}
+COc1ccc(-c2sc(N=Cc3cc(OC)c(OC)c(OC)c3)c(C#N)c2C)cc1OC,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-amino-5-methoxy-2-methylphenyl)sulfanediyl group while a second is replaced by a 2,3,4-trimethoxyphenyl group. It is an ether, a member of imidazoles, an aromatic ether, a member of benzenes and a nitrile.'}"
+Clc1ccccc1C=NCC1CCC(CN=Cc2ccccc2Cl)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-dichlorobenzyl)cyclohexane-1,3-diamine in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl and pyridin-4-yl groups, respectively. It is a member of pyridines, a tertiary amino compound and a dichlorobenzene.'}"
+S=C1SCN(C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)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 methyl groups. It is an ether, a member of imidazolines and a N-alkylpiperazine.'}"
+S=c1[nH]c2ccccc2o1,CI,0,{'generated_text': 'The molecule is a benzothiazole in which the benzene ring is fused to the thiazole ring across positions 3 and 4. It is a benzothiazole and a sulfone.'}
+NS(=O)(=O)c1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of 4-hydroxypiperidine is substituted with two methyl groups and the sulfonyl sulfur carries a 4-chlorophenyl substituent. It is a sulfonamide and a member of monochlorobenzenes.'}
+Cc1ccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-(cyclohexyl)-2-nitropropane-1,3-dione in which the nitro group at position 2 has been converted into the corresponding ethyl ether. It is a C-nitro compound, a thiocarboxamide and a tertiary carboxamide.'}"
+Cc1nc(N)nc(N)c1CCCc1ccccc1,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 methyl group and at position 6 by a cyclohexyl group. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a vasodilator agent, an antipyretic, a platelet aggregation inhibitor and a sodium channel blocker. It is a member of pyrazines and a cycloalkane.'}"
+COC1OC2COc3ccccc3OC2C(NC(N)=S)C1OC,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 at position 2 by a 2-(2-methoxyphenoxy)ethyl group and at position 8 by a thiomethyl 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 drug and a metabolite. It is a member of dibenzofurans, an aromatic ether and a methyl ester.'}"
+COc1cccc(NC(S)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sulfocyanine. It is a conjugate acid of a (S)-sulfocyanine. It is an enantiomer of a (R)-sulfocyanine(1+).'}
+COc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)c(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an isopropyl group and at positions 6 and 9 by methoxy groups. It is anether and a member of carbazoles.'}"
+OCC(Oc1ccccc1)C(O)C(O)C(CO)Oc1ccccc1,CI,0,"{'generated_text': 'The molecule is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol.'}"
+O=C1CSC(=S)N1Cc1ccncc1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group at position 2. It is a member of 1,3-thiazoles, a sulfonamide and a member of pyrrolidines.'}"
+COc1ccc(C(Nc2ccc([N+](=O)[O-])cc2)P(=O)(c2ccccc2)c2ccccc2)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.'}
+CCOC(=O)C(CCc1ccccn1)C(C)=O,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-methylbutanoic acid with the hydroxy group of ethyl alcohol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 2-methylbutyric acid.'}
+O=C(C[N+]12CCC(O)C1C(CO)CC2)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N-hydroxypropyl group. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It is a quaternary ammonium ion and a bromide salt. It contains a 10,11-dihydrodiododecane.'}"
+Nc1ncnc2nc(-c3ccc(C[PH](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c12,CI,0,"{'generated_text': 'The molecule is an organic phosphonate that is the tetrakis(N-methyl-4-oxo-1,2,3,4,6,7,8,8a-octahydropyrimidin-4-yl)methyl derivative of adenine. It has a role as a protein kinase agonist. It is an organic phosphonate, a member of octahydronaphthalenes and a tertiary amino compound. It derives from an adenine.'}"
+Nc1nc(N)c(CCCCc2ccccc2)c(C=O)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.'}"
+O=S(=O)(F)c1ccc(Cl)cc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a sulfonium compound that is the methyl ester of [4-(1,1'-biphenyl]-3-yl)bis(difluoromethyl)phenyl]methanol. 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, an allergen and an antifungal agrochemical. It is a sulfonium compound, an organofluorine compound and a member of biphenyls.""}"
+C=C1CC[N+]2(CCCCCC)CCCC12,CI,0,{'generated_text': 'The molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6cccc(O)c6)CC5C)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-(2,6-dihydroxy-3-methylbutan-2-yl)-2,6-dimethyl-4-oxo-1,3-dihydro-2H-pyrido[2,1-f][1,2,4]triazin-7-one. It has a role as a metabolite. It is a dioxolane, a cyclic ketone, a member of pyridines, a member of phenols and a secondary carboxamide.'}"
+CC1C=CC(C(=O)O)C2C(=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.'}
+COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)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 cyclic tetrapyrrole anion that is the conjuagte base of 8-hydroxypyrrolo[2,3-b]pyrazine-1,4-dione, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 8-hydroxypyrrolo[2,3-b]pyrazine-1,4-dione.'}"
+Cc1nonc1C(=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.'}
+OCC1OC2NC(=S)OC2C1O,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 thioxo group. 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-benzoxazoles, a member of phenols, an organosulfur heterocyclic compound and an anilide fungicide.'}"
+COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(CO)=C(NC(=O)C(C)=CC=CC(C)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 3,4-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 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 pyranopyrrole, a ketone, a member of phenols, a member of pyrans, a cyclic ketone and a ketene acetal.'}"
+COc1cccc(CN2CCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)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)N4)O6)CC2)c1,CI,0,"{'generated_text': 'The molecule is an azamacrocycle that is ahexahydropyrazino[5,1-c]azepine-7,11-dione substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)butanoyl group at position epoxy and a cyclohexyl group at position 3. 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 an aromatic ether, an azamacrocycle, a member of phenols, a lactam and an aromatic ketone.'}"
+COc1cc2c(c3oc4c(c(=O)c13)CCCC4)CCC(C)(C)O2,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 organic heterotetracyclic compound and a cyclic ketone.'}"
+COc1ccc(-c2c(O)c3c(OC)cc(OC)cc3oc2=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.'}"
+O=c1oc2ccccc2c(O)c1-c1cccc2ccccc12,CI,0,"{'generated_text': 'The molecule is an oxabicycloalkane consisting of a hydroxy substituent at position 2 of 1-ethyl-2,3-dihydro-1H-indene which is substituted by an oxo group at position 3. It has a role as a plant metabolite. It is an oxabicycloalkane and a member of phenols.'}"
+C[N+]1(CC(=O)O)C2CCC1CC(O)C2,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidin-2-one substituted at position 3 by a 3-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a pyrrolidinone, a tertiary alcohol and a quaternary ammonium ion.'}"
+CCOC(=O)C[N+]1(C)CCC(O)CC1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion that is the conjugate acid of N-acetylputrescine, arising from the protonation of the tertiary amino group. It is a conjugate acid of a N-acetylputrescine.'}"
+O=C1CCC(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a pyranoindolizinoquinoline 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]indolizine moiety to give the corresponding 7,7-dione. It is a pyranoindolizinoquinoline, a pyrroloquinoline, a notoamide and a tertiary carboxamide. It derives from a notoamide S.'}"
+Cc1ccnc(NC(=O)Nc2cc(Cl)ccc2Cl)c1,CI,0,{'generated_text': 'The molecule is a member of the class of ureas that is 1-methylurea substituted by a trichloromethyl group at position 3. It is a member of ureas and an organochlorine compound.'}
+CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 2,3,4,5-tetrahydropyridine which is substituted at positions 3 and 6 by cyano, tert-butyl, and hydroxy groups, respectively. It is a nitrile, a member of tetrahydropyridines, a tertiary alcohol and a nitrile.'}"
+COC(OC)c1c2c(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 1,8-dihydroxy-9,10-anthraquinone which is substituted by a 2-methoxy-2-oxoethyl group at position 8, a hydroxy group at position 1, a 7-hydroxy-4-methoxyphenyl group at position 3 and a 2-oxopropan-2-yl group at position 7. An Aspergillus metabolite isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotetracyclic compound, a polyketide, a cyclic ether, a tertiary alcohol, a cyclic ketone, a primary alcohol and a diol.'}"
+CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC=C(c3ccccc3)c3ccccc3)CCC12,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 antibacterial agent. It is an acetate ester, a diterpenoid and an epoxide. It derives from a cycloartenol.'}"
+CCC1c2cc3n(c(=O)c2COC1O)Cc1c-3nc2ccccc2c1Cl,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 cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and methyl groups at positions 1, 3 and 5, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 1,3-oxazoles, a cyclopentapyridine, a member of cyclopentanes and an organochlorine compound.'}"
+O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heterobicyclic compound. It derives from a hydride of a tetraphene.'}"
+CC1(C)CCc2cc3c(O)c(-c4ccccc4)c(=O)oc3cc2O1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[b,f]oxocine substituted by a hydroxy group at position 4, a methyl group at position 6 and a prenyl group at position 2. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a cyclic ketone.'}"
+COc1ccc2c(c1)CCC1C(=O)NN=C21,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 ethoxy, oxo, and 2-methoxyethyl 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 pyrazolopyridine and a member of benzenes.'}"
+COc1cc2ccc3c(c2cc1OC)CCc1cn[nH]c1-3,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a 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 an aromatic ether, a semisynthetic derivative and a beta-carboline. It derives from a harmine.'}"
+COC1C=COC2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)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 3,4-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 a polyketide, a member of pyranopyrroles, a cyclic ketone, a ketone hydrate and a polyketide.'}"
+N=c1sc(=S)[nH]c2[nH]ncc12.c1ccncc1,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-cyclopropyl-1H-pyrazol-3-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 pyrazoles, a primary amino compound, a C-nitro compound and an organic sulfide.'}"
+CNc1ncc2nc(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.'}"
+Cc1cn(C2CC(O)C(CN=[N+]=[N-])O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is an oxoproline derivative having an oxo group at the 2-position and an N-[(5-nitro-2-furyl)methylene]amino substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxoproline.'}"
+Cc1ccc(C)c2c1C(=O)N(c1ccccc1)C2=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.'}"
+COc1cc2c(cc1OC)C1CC(=O)C(CCCCCCC3CN4CCc5cc(OC)c(OC)cc5C4CC3=O)CN1CC2,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(2-oxopiperidin-1-yl)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 organooxygen heterocyclic compound, a heteroarylpiperidine, an aromatic ether and a tertiary amino compound. It is a conjugate base of a buspirone(1+).'}"
+O=C1CC(c2ccccc2)C(c2ccccc2)C1=O,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 oxo group at position 2. It is a cyclic ketone, a beta-hydroxy ketone and an enone.'}"
+N#CC12C3C4C5C3C1n1c(=O)n(-c3ccccc3)c(=O)n1C5C42,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboximide that is 6,7-dihydro-1H-cyclobuta[e]indole-1,3(2H)-dione substituted by a 6-hydroxy-1H-indol-3-yl group at position 3 and a methyl group at position 2. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as an antiemetic and a serotonergic antagonist. It is a dicarboximide, a member of hydroxyindoles, a cyclic dicarboximide and an indole alkaloid.'}"
+COc1c(OC(C)=O)cc2c(OC(C)=O)c1CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2,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 2-methoxy-4-oxobutan-2-yl groups. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a carbamate ester, a member of pyrrolidin-2-ones and a tertiary carboxamide.'}"
+CC12CC3(C)CC(C)(C1)CC(C(NC(C)(C)C)C(=O)O)(C2)C3,CI,0,"{'generated_text': 'The molecule is a branched-chain terpene lactone that is 2,6,6-trimethylcyclohex-3-en-1-one substituted by a carboxy group at position 11, a tert-butyl group at position 3 and a methyl group at position 6. It has a role as a plant metabolite and a bacterial metabolite. It is a terpene lactone, a tertiary alcohol and an alpha,beta-unsaturated monocarboxylic acid.'}"
+COc1cc(OC)c(C=Cc2ccnc3ccccc23)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of isoquinolines that is 1-isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a member of isoquinolines and a dimethoxybenzene.'}"
+CCOC(OCC)c1ccc(-n2c(=S)[nH]cc(C#N)c2=N)c2c1OC2=NC=C(C#N)C#N,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-dicyano-1-methylbut-3-en-1-yl and 4-amino-2-cyanobut-1-en-1-yl groups respectively. It is an ether, a member of thiadiazoles, a substituted aniline, a nitrile and a primary amino compound.'}"
+Cc1cc2nc3c4ccccc4n(C)c3nc2cc1C,CI,0,"{'generated_text': 'The molecule is a tetracyclic terpene alkaloid that is 6,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by methyl groups at positions 3, 8 and 9 respectively. It has a role as a metabolite. It is a terpene alkaloid and an organic heterotetracyclic compound.'}"
+COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyrrolopyridine, a monocarboxylic acid amide, a tertiary alcohol and a member of phenols.'}"
+O=CN(SSN(C=O)C1CCCCC1)C1CCCCC1,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is the N-dodecanoyl (lauroyl) derivative of pyrrolidine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical. It is an organic thiophosphate and a member of pyrrolidines.'}"
+CCCNCc1c2c(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 2-methylbutanoyl 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 polyketide.'}"
+CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a polycyclic compound that is a hexadecane derivative isolated from the fruits of Vitex trifolia L and Vitex negundo. It has a role as a plant metabolite. It is a member of hexahydronaphthalenes, a tertiary amino compound, a cyclic ketone and a polycyclic cage.'}"
+Cc1ccccc1Nc1nc(-c2ccccc2)nc(N)c1N=O,CI,0,{'generated_text': 'The molecule is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a cyclohexyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide.'}
+COC(=O)C=C1Nc2c(n(C)c(=O)n(C)c2=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidotriazines that is 1,2-dihydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a methyl ester.'}"
+CC(=O)OC1C(CNC(=O)N(C)N=O)OC(OC2(CNC(=O)N(C)N=O)OC(CNC(=O)N(C)N=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,{'generated_text': 'The molecule is a tetrahydrofolyl ester obtained by acetylation of the four hydroxy groups of tenofovir disoproxil. It is a tetrahydrofolyl ester and a hydroxamic acid. It derives from a tenofovir disoproxil.'}
+C=C1C(=O)OC2CC(C)C3C=CC(=O)C3CC12,CI,0,{'generated_text': 'The molecule is a cyclic ketone resulting from the formal condensation of the carbonyl group of 5-cyclohexen-2-one with methanol. It is a bornane monoterpenoid and a cyclic ketone.'}
+Nc1ccnc(N)c1N=O,CI,0,"{'generated_text': 'The molecule is a pyrimidine derivative having a guanidino group at the 2-position. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a member of guanidines and a pyrimidine nucleobase. It derives from a guanidine.'}"
+Cc1cc(N(C)C)c(C=O)c(C)c1C=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3,5-dicarboxylic acid carrying two additional methyl substituents at positions 4 and 5. It has a role as a bacterial metabolite. It is a pyrrolidinedicarboxylic acid and a tertiary amino compound.'}"
+COc1ccc(CC2=CC(=O)C(=O)C=C2C)cc1,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-oxopropyl 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.'}"
+COc1ccc(C=C2C=C3OCOC3=CC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen.'}"
+COc1ccccc1N1C(=O)CSC1=Nc1ccccc1,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-methoxyphenyl)sulfanyl and methyl 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 dicarboximide, an aryl sulfide and a member of methylpyridines.'}"
+CC(=O)c1c(O)cc2c(c1O)C1CC(C)(CCC1=C(C)C)O2,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, a 2-methylpropanoyl group at position 2 and an acetyl group at position 6. It is isolated from the roots of Bulbine frutescens and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is a cyclic ketone, a member of phenols, an enone and an aromatic ketone.'}"
+CC1=Nc2ccc(Cl)cc2N=C(C)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen at position 5 is substituted by a 4-chlorobenzyl group. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative.'}"
+CC1=Nc2ccc(C)cc2N=C(C)C1,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 and a dimethylamino group at position 4. It has a role as a central nervous system depressant, a GABA agonist and a sedative. It is a member of pyrazoles and a dimethylamino acid.'}"
+O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)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'.""}"
+C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a prop-2-yn-1-yl group at position 2 and a 3-(3-methylbut-2-en-1-yl)cyclohexyl group at position 5. It is an epoxide and a member of cyclohexanols.'}
+COc1cc2c(cc1O)-c1n[nH]cc1CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying hydroxy and methoxy substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a tertiary amino compound, a member of phenols and an aromatic ether. It derives from a hydride of a cyclopropane.'}"
+COC1=CC(=O)C=C(CO)C1=O,CI,0,"{'generated_text': 'The molecule is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.'}"
+COc1cc2c(cc1O)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of carbazoles that is carbazole in which the hydrogen attached to the nitrogen is replaced by a 1-hydroxycyclohexyl group. It has a role as an anti-ulcer drug. It is a member of carbazoles, a member of cyclohexanols, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a 1-hydroxycyclohexyl.'}"
+O=C1CC2(Cl)CN3c4ccccc4C(=O)CC3(Cl)CN2c2ccccc21,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 1, 3, and 8 by cyclohexyl, methyl, and chloro groups, respectively. It has a role as a Hsp90 inhibitor. It is a quinolone, a member of cyclohexanones, a tertiary amino compound and an organochlorine compound.'}"
+c1ccc2oc(NCCSSCCNc3nc4ccccc4o3)nc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a [(2-(1H-indol-3-yl)ethyl]nitrilo group and a methyl group at positions 2 and 5 respectively. It is a member of 1,3-benzoxazoles, an organic disulfide and a member of indoles.'}"
+c1ccc2sc(NCCSSCCNc3nc4ccccc4s3)nc2c1,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine that is 10,11-dihydrodibenzo[b,f]thiazepine substituted by a methylsulfanyl group at position 11. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a dibenzothiazepine and a methyl sulfide.'}"
+O=S(=O)(NCCSSCCNS(=O)(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of organic disulfides that is the methyl ester of [2-([1-(4-sulfanylbutan-2-yl)ethyl]aminomethyl)phenyl]sulfanylmethyl)phenol. 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 sulfide, a member of caprolactams, an organic disulfide and a secondary amino compound.'}"
+O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-(2-sulfoethyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a (4-chlorobenzyl)sulfonyl group. It is a member of benzamides, an organic sulfide, a dichlorobenzene and a N-sulfonylcarboxamide.'}"
+O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of organic disulfides that is the methyl ester of [2-([1-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]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 xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a sulfide, a member of monofluorobenzenes, an organic disulfide and a methyl ester.'}"
+COc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(OC)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-(methoxymethyl)-4-(methylsulfonyl)butan-2-yl and propyl groups. 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 and a herbicide. It is a sulfamide, an ether, an organosulfonamide, a member of pyrroles and a sulfamide fungicide. It derives from a sulfamide.'}"
+O=[N+]([O-])c1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)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.'}
+CC(=O)Nc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.'}
+O=S(=O)(NCCSSCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12,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)-6-2-[(5-sulfanyl-1,2,4-triazol-1-yl)methyl]phenylethyl and naphthalen-1-yl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of schizophrenia. It has a role as a dopaminergic antagonist, a second generation antipsychotic, a dopaminergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an organosulfonamide, a member of 1,2,4-triazoles, a sulfonamide and a member of sulfamides. It is a conjugate base of a zofenamide(1+).'}"
+COc1ccc2c3c(cnc2c1)P(C)(=O)CC3,CI,0,{'generated_text': 'The molecule is an organic heterotricyclic compound that is a phosphonic ester of cyclo(tetrahydroindol-3-yl)phosphonic acid. It has a role as a metabolite. It is a member of phosphonic acids and an organic heterotricyclic compound. It derives from a cyclo(tetrahydroindol-3-yl)phosphonic acid.'}
+COc1cc2c(cc1OC)C1CC(OC(=O)c3ccccc3)(c3nccc4cc(OC)c(OC)cc34)CCN1CC2,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 cyclohexyl 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 pyrroles, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).'}"
+COCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a 4-(2-methoxyethyl)-2-oxoethyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ketone, an organic heterotricyclic compound, a polyketide and a primary amino compound.'}"
+CCOC(=O)c1cn2ccccc2c(C(=O)c2cccnc2)c1=N,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(1-methylpyrrolidin-3-yl)methyl]amino-2-oxoethyl]benzoic acid with ethanol. It is an ethyl ester, a member of pyrrolidines, a tertiary amino compound, an aromatic ketone and a biaryl.'}"
+CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CCC2,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of [4-([2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.'}"
+CN1C(=O)C23CCCN2C(=O)C1(C)SC(=N)S3,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 aliphatic sulfide, an azabicycloalkane and a primary amino compound.'}"
+CN1C(=O)C2(C)SSC1(C)C(=O)N2C,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 agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is an organic heterobicyclic compound, an organosulfur heterocyclic compound, a cyclic ketone, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound.'}"
+CN1C(=O)C2CCCN2C(=O)C1(C)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 2-acetyl-7-methyl-1,2,3,4,4a,9,10,10a-octahydropyrrolo[1,2-a]pyridine substituted at position 3 by a methyl group and at position 8 by a cyclohexyl group. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a member of pyrrolopyridines, a carbamate ester, a tertiary amino compound and a cyclopropanecarboxylate ester.'}"
+O=C1NNC2CCCCC2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine 1-oxide which is substituted by a cyclopentyl 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 member of 1,2,4-triazines, a N-oxide, an organonitrogen heterocyclic compound and an oxacycle.'}"
+COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isoquinoline substituted by hydroxy groups at positions 4, 7 and 8 and an oxo 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 a cyclic ketone, a member of isoquinolines, an organic heterobicyclic compound, a lactam and a tertiary alpha-hydroxy ketone.'}"
+O=C1O[Pt-2]2(NC3CCCC3N2)OC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphorolizines that is 2,3-dihydro-1H-perimidine substituted by a cyclohexyl group at position 5. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of phosphorolizines, a cyclic ketone and an organic heterotricyclic compound.'}"
+CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is the ethyl ester of [1-(piperidin-1-yl)propan-2-yl]carbamic acid. 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 (piperidone) to relieve the ocular itching associated with skin and anorectal conditions. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of benzimidazoles, an ethyl ester and a member of piperidines.'}"
+COc1ccc2c(c1)CSCC2=O,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 methoxy group. It is a member of thiophenes and an aromatic ether. It derives from a thiophene.'}
+O=C1CC(C2(c3ccc4c(c3)OCO4)SCCCS2)CO1,CI,0,"{'generated_text': 'The molecule is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt 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 derives from a piperidine. It is a conjugate base of a pizotifen(1+).'}"
+Cc1cccc(C)c1N=O,CI,0,{'generated_text': 'The molecule is a nitroso compound that is the nitroso derivative of cyclopentane. It has a role as a metabolite. It is a nitroso compound and a member of cyclopentanes. It derives from a cyclopentane.'}
+O=c1oc2c(c(=O)n1-c1ccccc1)CC1(CCCCC1)C2,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 methyl group at position 2 and an oxo group at position 1. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a member of phenols and an oxo monocarboxylic acid.'}"
+CSc1nc(O)c(N)c(C(N)=O)n1,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a methyl group at position 4 and a hydroxy group at position 2. It is a metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of ureas, a thiocarboxamide and a member of thiocarboxamides.'}"
+O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,CI,0,"{'generated_text': 'The molecule is a thioester that is a synthetic analogue of thioester with a 1-[2-(2-hydroxyethyl)piperazin-1-yl]ethyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thioesters, a N-alkylpiperazine, an organochlorine compound, a N-(2-hydroxyethyl)piperazine and a N-alkylpiperazine.'}"
+N=C1NS(=O)(=O)N=C2NON=C12,CI,0,"{'generated_text': 'The molecule is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+Clc1cccc2nn3ccnc3n12,CI,0,{'generated_text': 'The molecule is an organic heterotricyclic compound that is a fusion product between benzene and cyclopentadiene. The parent of the class of fulvenes.'}
+Cc1c([N+](=O)[O-])oc2c1C(=O)NCCC2,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1,3-oxazol-4-yl-butanoic acid with the amino group of cyclopropylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of 1,3-oxazoles, a monocarboxylic acid amide, an aromatic ether and a member of cyclopropanes.'}"
+C1=CC2=[S+][Zn-2]3(ON2C=C1)ON1C=CC=CC1=[S+]3,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying a 1,3-benzothiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of benzothiazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole.'}"
+CC1=NN(c2ccccc2)C(=O)C1=C1SSC(=C2C(=O)N(c3ccccc3)N=C2C)S1,CI,0,"{'generated_text': 'The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole which is substituted at positions 2, 4, and 5 by methyl, oxo, and phenyl 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 member of triazoles, a member of thiadiazoles and a triazolobenzothiazole.'}"
+S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc2c(c1)OCO2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles carrying a 2-(2,4-dithienyl)-2-(1H-imidazol-1-yl)ethyl group at position 1. It is a member of imidazoles, a member of thiophenes, an aryl sulfide and a member of pyridines.'}"
+COc1ccc(Oc2c(OC)cc(NCc3ccc(CN)cc3)c3ncccc23)cc1.O=C(O)C=CC(=O)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).'}
+O=C1NCCN1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that 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 pyrazines, a C-nitro compound and a sulfonamide.'}"
+Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methylenedioxy group across positions 5 and 6. 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=C1c2ccncc2C(=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.'}"
+COCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1 and a methoxy group at position 2. 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 xanthones, a member of phenols and an aromatic ether.'}"
+CCOC(=O)C(C#N)=C1c2ccccc2C(=O)C1(Cl)C(N)=O,CI,0,"{'generated_text': 'The molecule is an organochlorine acaricide, an organofluorine acaricide and an organoiodine compound. It has a role as a pyrethroid ester acaricide and a pyrethroid ester insecticide.'}"
+CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1-2,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methyl-2-oxo-2,3,4,5-tetrahydro-1H-inden-4-yl group. It is a methyl ketone and a member of indanes.'}"
+COc1ccc(C2=CC(=C3C(=O)Oc4ccccc4C3=O)SS2)cc1,CI,0,"{'generated_text': 'The molecule is a thienopyranobenzo[c]chromene that is 6H-thieno[3,2-c]pyran-1-one which is substituted by a vanillyl group at position 3 and by a methoxy group at position 7. It is a thienopyranobenzo[c]chromene, a lactone and a thienopyranobenzo[c]pyranobenzo[b]pyrano[4,3-b]pyrano[4,3-b]pyrano[4,3-b]pyran-6-one.'}"
+O=C1OC(Cc2ccccc2)=C(Cl)C(Cl)(Cc2ccccc2)C1Cl,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.'}"
+CN1C(=O)Cn2c(nn(Cc3ccccc3)c(=O)c2=O)-c2cc(Cl)ccc21,CM,1,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1,2-dihydropyrazolo[3,4-c]pyridine-3,5-dione which is substituted at positions 1, 4, and 5 by methyl, oxo, and 3,5-dichlorophenyl groups, respectively. 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. It has a role as a nematicide and an antifungal agrochemical. It is a pyrazolopyridine, a member of ureas, a tertiary amino compound, a dicarboximide, a pyrazole fungicide and a dichlorophenyl dicarboxylic acid amide.'}"
+CN(C)P(=O)(N(C)C)N(C)C.C[Sn](C)(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of thiocyanates that is the monoethyl ester of thiocyclam. 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 a member of thiocyclams, an organosilicon compound and a thiocarbonyl compound.'}"
+COC1=CC2C3Cc4c(-c5cc(OC)c(O)c6c5CC5C7C=C(OC)C(=O)CC67CCN5C)cc(OC)c(O)c4C2(CCN3C)CC1=O,CI,0,"{'generated_text': ""The molecule is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two methoxy substituents at positions 6' and 9 as well as three hydroxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyketide, a ring assembly and an aromatic ether. It derives from a hydride of an emetan.""}"
+Cc1nc2nc3n(c(=O)c2nc1C)CCS3,CI,0,"{'generated_text': 'The molecule is a triazoloquinoline that is [1,2,4]triazolo[3,4-b]quinoline bearing an oxo substituent at position 7. It is a quinoline alkaloid and a triazoloquinoline.'}"
+COc1cc(OCc2ccccc2)c(O)cc1-c1coc2cc(OCc3ccccc3)ccc2c1=O,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 5, a 1,3-benzodioxol-5-yl group at position 2 and a 3-phenylpropanoyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a monomethoxybenzene.'}"
+COc1cc(-c2coc3cc(O)ccc3c2=O)c(O)c(OC)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.'}"
+Cn1c(=O)c2c(ncn2CC(=O)NN=C2SCC(=O)N2Cc2ccccc2)n(C)c1=O,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-isopropylidenehydrazino, and oxo 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 EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a hydrazone, an ethyl ester and a pyrazolopyridine.'}"
+COC(=N)CCSSCCC(=N)OC,CI,0,"{'generated_text': ""The molecule is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid monoester. It derives from a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate.""}"
+Cc1ccc2c(c1)C(=O)C(Cl)(C(Cl)c1ccccc1)S2,CI,0,"{'generated_text': 'The molecule is a member of the class of indanones that is indan-1-one substituted by a sulfanyl group at position 2 and by a 1,2,4-triazol-1-yl group at position 5. It is a member of indanones, an organochlorine compound and a member of triazoles.'}"
+CN1C(=O)c2ccccc2Cc2c(NCc3ccccc3)ncnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is 3,4-dihydro-2H-cyclohexane-1,3-dione substituted by a 2-(1H-indol-3-yl)ethyl group at position 5 which in turn is substituted by a methyl group at position 2 and a 4,5-dihydro-1H-indol-3-yl group at position 4 (the 2R,3S,4R stereoisomer). It is a member of cyclohexanones, a member of indoles and a tertiary amino compound.'}"
+C1OC2OCC1O2,CI,0,"{'generated_text': 'The molecule is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent.'}"
+NC1=NS(=O)(O)=NC(N)=C1N=Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+NC1=NS(=O)(O)=NC(N)=C1N=Nc1cccc(Cl)c1,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 chloro group at position 6. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of 1,2,4-triazines, an organochlorine compound and a heteroaryl hydroxy compound.'}"
+NC1=NS(=O)(O)=NC(N)=C1N=Nc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 5-nitroimidazol-2-yl group, while the other has been substituted by a 4,6-dinitroimidazol-1-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 member of imidazoles, a N-sulfonylurea, a C-nitro compound, a member of imidazoles and an imidazole fungicide.'}"
+C=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic 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 EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterohexacyclic compound, a tertiary alcohol, a member of phenols, an enone, an enamide and a tertiary alpha-hydroxy ketone.'}"
+COC1C2CC3C4(CCC5C6(C)CCCC53C(C14)N(C)C6)CC21CCC23C4C=C5C6=C(CCC5(CC42)C3O1)C1(C)CC(C6)CN(C)C1,CM,1,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-naphthylcarbonyl group. It has a role as an anti-ulcer drug, a H1-receptor antagonist and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of naphthalenes, a tertiary amino compound and a tertiary amino compound. It is a conjugate base of a 1-(1-naphthyl)-1-(4-methyl)-1,3-dimethyl-2-(1H-chromen-7-yl)-1,3-dihydro-1H-indol(1+).'}"
+C1CSCCCSCCCSCCCSC1,CI,0,{'generated_text': 'The molecule is a dithiocarbamic ester that is hexadecane in which the hydrogens attached to the sulfur are replaced by cyclopropyl groups. It has a role as a metabolite. It is a dithiocarbamic ester and a cyclopropyl ester.'}
+Cc1cc(=O)n2c(nc3cc([N+](=O)[O-])ccc32)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is 1,3-thioxanthene in which the hydrogen attached to the nitrogen is replaced by a nitro 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 thioxanthenes, a C-nitro compound, an organonitrogen heterocyclic compound, a thiocarbonyl compound and a nitroarene.'}"
+COc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is methanol in which the hydrogens attached to the nitrogen 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 amino compound, a member of pyrimidines and a member of benzenes.'}"
+Cc1ccc(S(=O)(=O)Sc2nnnn2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is 1,2,4-triazol-2-amine in which the amino hydrogen at position 1 is replaced by a cyclohexyl 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 cyclohexanols, an olefinic compound and a sulfamide.'}"
+CS1(=O)=NC(=N)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of 1,3-thiazoles, a member of pyridines, a sulfoxide and a nitrile.'}"
+CS1(=O)=NC(=NC(=O)Nc2ccccc2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-(cyclopropylmethyl)-1-piperidinyl group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfone. It derives from a sulfanilamide.'}"
+Clc1ccccc1CN1COc2c(ccc3ccccc23)C1,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 cyclopropylmethyl group at position 6 and a N-methyl substituent. It is a benzazepine, an azaspiro compound and a member of cyclopropanes.'}"
+COc1ccc2[nH]c3cc4c(=O)c5cc(OC)ccc5[nH]c4cc3c(=O)c2c1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is 9H-pyrido[1,2-a:3,4-b']diindole substituted by a methoxy group at position 7, a methyl group at position 9 and an oxo group at position 10. 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 organic heteropentacyclic compound, an ether, a cyclic ketone, a bridged compound and a cyclic ketal.""}"
+O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1,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.'}
+O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine substituted by a benzyl group at position 2 and a thiopyrrolidin-1-yl group at position 5. It is a metabolite of the agrochemical thiazolidine. It has a role as a marine xenobiotic metabolite. It is a member of thiazolidines, a member of pyrrolidines and a thiopyridine.'}"
+COc1cc2c(cc1OC)C13CCC(O)CC1=CC2(C)O3,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.'}
+CSC1(CC(=O)N(C)C)C(=O)Nc2ccccc21,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-methyl and methyl substituents at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist, a delta-opioid receptor agonist and a delta-opioid receptor antagonist.'}"
+CN1C(=O)CC(Sc2ccccc2)c2cc(Cl)ccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a dichloroacetyl group at position 2 and by a methyl group at position 5. It is a member of oxazolidines, an organochlorine compound and a tertiary carboxamide.'}"
+O=C(CC1(O)C(=O)N(CN2CCCCC2)c2ccccc21)c1ccccc1,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 cyclohexyl group and the hydrogens at position 5 are replaced by a cyclohexyl group and a p-(2,4-dihydroxyphenyl)phenyl group. It is a type 1C antiarrhythmic drug used (in the form of its hydrate) for the treatment of cardiac arrhythmias and ventricular arrhythmias. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of pyrrolidin-2-ones and a member of cyclohexanones.'}"
+S=C1SC2(CCCC2)NC2=C1CCC2,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-methylsulfanediyl 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 methylpyridines.'}"
+CC[As](CC)SCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-di-O-acetyl-2-hydroxy-5-methylphenyl groups. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of phenols, an acetate ester, a didecyl compound, an acetate ester and an aromatic ketone.'}"
+O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is 3,4-dihydro-2H-chromene substituted by a 2-hydroxyethyl group at position 2. It is isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of chromones, a primary alcohol and a secondary amino compound.'}"
+CC1=CSC2=NCCCCN12,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted by a methyl group at position 2. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite. It is a thienopyridine and a methyl sulfide.'}"
+CC(C)(C)c1cc(C(C)(C)O)c2c(c1)C(C)(C)OS2(C)Cl,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 substituted by methyl groups at positions 2, 6, 6 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is an organochlorine compound, a gamma-lactone, an organic heterobicyclic compound and a cyclic ether.'}"
+CCOC(=O)C(=NO)C1=CSC2=NNC(C)(C)N12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyrazino[2,1-b]pyridin-3(1H)-one with ethanol. A proherbicide for pyrazino[2,1-b]pyridin-3(2H)-one, 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 pyrazinopyridine, a member of pyrazines and an ethyl ester. It derives from a pyrazino[2,1-b]pyridin-3(1H)-one.'}"
+COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC)C(C)O1,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, a cyclic ketone, a primary amino compound and a cyclic ketal.'}"
+CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Sc1ccccc1.F[B-](F)(F)F,CI,0,"{'generated_text': ""The molecule is a member of the class of sulf the resulting from the formal condensation of the sulfanyl group of sulfanyl alcohol with the carboxy group of (1,1'-biphenyl-4-yl)(trifluoromethyl)benzene-1-sulfonic acid. It is a member of sulfamic acids, an organofluorine compound and a tertiary alcohol. It derives from a sulfanyl alcohol.""}"
+c1ccc(-c2c[se]nn2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a methyl group at position 2. It has a role as a metabolite.'}"
+C=C1C2CCC3C(CCC4C5(C)CCCC43C3OCCN3C5)(C2)C1O,CI,0,"{'generated_text': 'The molecule is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by a hydroxy group at position 9. It is a berberine alkaloid, an organic heteropentacyclic compound, a member of phenols and an oxacycle.'}"
+N=c1[nH]c2cc([N+](=O)[O-])cnc2s1,CI,0,"{'generated_text': 'The molecule is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.'}"
+CCN(CC)c1c(C)nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted at positions 1, 3 and 5 by ethyl, p-[2-(diethylamino)ethyl]phenyl and trifluoromethyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 [hydroxymethylglutaryl-CoA reductase (NADPH)] kinase inhibitor and a bone morphogenetic protein receptor antagonist. It is a member of benzotriazoles, a secondary amino compound, a tertiary amino compound and an member of ethylamines.'}"
+CCN(CC)c1c(C)nnc2c(-c3ccccc3)cnn12,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 a naphthalen-1-yl group at position 5. It is a 1,4-benzodiazepinone, a member of naphthalenes and an organic heterobicyclic compound.'}"
+CCN(CC)c1c(-c2ccccc2)nnc2c3ccccc3nn12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1H-tetrazole substituted by a 2-(diethylamino)ethyl group at position 1 and by a tetrazol-1-yl group at position 5. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used in the treatment of hypertension and congestive heart failure. It has a role as an antihypertensive agent, an alpha-adrenergic agonist and an antihypertensive agent. It is a member of tetrazoles, a tertiary amino compound and a member of tetrazoles. It is a conjugate base of a tetrazole(1+).'}"
+O=S(=O)(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-4-methoxybenzenesulfonamide. 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 bromobenzenes and an aromatic ether.'}"
+CC[Sn]1(CC)OC2C(O)OC(CO)C(O)C2O1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.'}
+CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,CI,0,"{'generated_text': 'The molecule is a polycyclic cage that is a cyclic ketone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic ketone, a polycyclic cage, a cyclic ether and a cyclic ketone.'}"
+CC=C=C(C)CN,CI,0,{'generated_text': 'The molecule is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a methyl group. It is a primary amine and a monoterpenoid. It is a conjugate base of a p-toluate.'}
+COC(=O)C(C)NC1=C(Cl)C(=O)C(NC(C)C(=O)OC)=C(Cl)C1=O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(2,4-dichlorophenyl)-3-oxopropanoic acid with methanol. It is a methyl ester and a dichlorobenzene. It derives from a 2-(2,4-dichlorophenyl)-3-oxopropanoic acid.'}"
+COS(=O)(=O)O.C[S+](C)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is methanesulfonate in which one of the methyl hydrogens has been replaced by a (2-chloro-1,3-dimethylpyrrolidin-1-yl) group. It is a sulfonium compound, an organic cation and a member of chloroethenes.'}"
+O=C1CCC(C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a dithiocarbamic ester that is 1,2,4-trithiocarbamic acid in which both of the hydrogens attached to the thiol group are replaced by methyl groups. It is a member of thiocarbamic acids and a dithiocarbamic ester.'}"
+COC(=O)Nc1cn2ccc(C(Cl)=C(Cl)Cl)cc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has a role as an antinematodal drug, a metabolite, a microtubule-destabilising agent and an antifungal agrochemical. It is a carbamate ester, a member of benzimidazoles, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. It derives from a 2-aminobenzimidazole.'}"
+CN(C)P1(=O)NCC(C(C)(C)C)CO1.CN(C)P1(=O)NCC(C(C)(C)C)CO1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is tert-butylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 2,4,4-trimethylpentan-2-yl group. It is a tertiary amine and a member of acetamides.'}"
+CCOC(=O)NN(C(=O)OCC)C(C(=O)C1CCCCC1)N(NC(=O)OCC)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-ethoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl 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 hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a tetrahydropyridine, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-ethyl ester and an isopropyl ester.'}"
+COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NC3CC3)=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 pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 4 have been replaced by 2-methoxy-4-oxo-4H-pyrrolidin-1-yl and 4-(2-amino-2-oxoethyl)phenyl groups, respectively. It is an inhibitor of FLT3, a member of the FACT complex and a possible cancer inducer. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrrolidin-2-ones, an aromatic ether, a ketone, a tertiary alcohol and a monocarboxylic acid amide.'}"
+COc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1,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 3,5-dibromo-4-methoxybenzyl group and at position 6 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is an oxazolidinone, a member of morpholines, a member of ureas, a member of morpholines, a tertiary amino compound and an aromatic ether. It is a conjugate base of a fenoprofen(1+).'}"
+CC1(O)CC2=C(CC1O)C(=O)c1c(O)ccc(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 phenols, a cyclic ketone and an organic heterobicyclic compound.'}"
+COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1,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 an allyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of adamantanes. It is a conjugate base of a naltrexone(1+).'}"
+CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is the N,N-dimethyl derivative of aspidosperma. It has a role as an antibacterial agent and a protein synthesis inhibitor. It derives from an aspidosperma.'}"
+CC(=NNC(=[Se])N1CC2CCC(CC2)C1)c1ccccn1,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 dicyclomine. The major species at pH 7.3. It is a conjugate base of a dicyclomine.'}
+O=[N+]([O-])c1cnc(-c2ccc(F)cc2)n1CCO,CI,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethanolamine.'}
+COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC,CI,0,"{'generated_text': 'The molecule is the cationic form of 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.'}"
+CC1=NN(c2cccc(S(=O)(=O)O)c2)C2=[O+][Cr]3(O)Oc4c(cc(Cl)cc4S(=O)(=O)O)N=[N+]3C12,CI,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of Alexa Fluor 488 para-isomer. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an Alexa Fluor 488 para-isomer.'}
+CC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12,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 3 and an oxo 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 heterobicyclic compound and an enone.'}"
+CCOC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-methylindole-3-carboxylic acid with ethanol. It has a role as a proherbicide. It is a member of indoles, an ethyl ester and a tertiary amino compound. It derives from a 1-methylindole-3-carboxylic acid.'}"
+CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,4-dimethylthiophen-3-yl)isobutyric acid with the amino group of 2-amino-1,3-thiazol-2-amine. It is an aromatic amide, a member of thiophenes and a carbohydrazide.'}"
+CCCCS(=N)(=O)CCC(N)C(=O)O,CI,0,"{'generated_text': 'The molecule is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.'}"
+COc1cc(CCNC(C)=O)cc(OC)c1OC,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by methoxy groups at positions 2 and 6. It has a role as a metabolite. It is a monocarboxylic acid amide and a member of acetamides.'}
+O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2O)C1O,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.'}"
+COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCC4CCCO4)C3=O)N1CC1NC12,CI,0,"{'generated_text': 'The molecule is an oxoaporphine alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.'}"
+C=C(C)CNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a (2-methylprop-2-en-1-yl)carbonyl and a (2-amino-1,3-oxoprop-1-en-1-yl)oxy group at positions 2 and 6 respectively. It is an epoxide, a member of 1,3-oxazoles and a carbamate ester.'}"
+N=c1[nH]c2c(s1)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine carrying an N-methyl substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is a benzotriazine and a tertiary amine.'}"
+CC1(C)CC2=NO[Se]3=C2C(=NO3)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1,2,3-benzotriazole substituted by a methylseleno group at position 5. It has a role as a metabolite. It is a member of benzotriazoles and a methyl selenohydroxamic acid.'}"
+CC1=NC(=O)CON1,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an acetylamino group at position 5. It has a role as a metabolite. It is a member of isoxazoles and a member of acetamides.'}"
+CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(C)C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound.'}"
+COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 2,6-dihydroxybenzoic acid and the amino group of 3-(3-methylpent-3-en-1-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.'}"
+Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)SC1=NC(C)N2C(SC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)=NC(C)N12,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-amino-1,3-thieno[2,3-c]pyridine in which the hydrogen attached to the nitrogen is replaced by a 3,5,6-trichloro-1-(pyrazol-4-yl)-2-oxoethyl group. It is an ether, a member of thienopyridines, a tertiary amino compound, a member of pyrazoles, a thienopyridine and a member of monochlorobenzenes.'}"
+Cc1cc(C)cc(N(C2=NCCS2)C2=NCCS2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(1,3-thiazol-4-yl)ethyl]-1,3-thiazole carrying an additional 1,3-benzothiazol-2-yl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound and a member of benzenes.'}"
+C=C=CC(C)(O)c1ccc(-c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phenol that is phenol substituted by a 1-phenylpropyl group at position 4. It has a role as a metabolite. It derives from a phenol.'}
+COc1ccc(C(C#N)=Cc2cc(OC)c(OC)c(OC)c2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by 3,4-dimethoxyphenyl groups at positions 2 and 6. It is a nitrile and a dimethoxybenzene.'}"
+Cc1nc2n(c1C(N)=O)CCS2,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 oxo groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a tertiary amino compound.'}"
+CC(C)(C)C1COP(=O)(c2ccccc2)N(c2ccccc2)C1.CC(C)(C)C1COP(=O)(c2ccccc2)N(c2ccccc2)C1,CI,0,"{'generated_text': 'The molecule is a phosphonium ylide that is the cyclohexylide of ethylenediamine. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent.'}"
+O=C1CC2C(=O)NC(=O)C2C(=O)N1,CI,0,"{'generated_text': 'The molecule is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a methyl group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-methylurate anion.'}"
+COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C([N+](C)(C)C)CC2,CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the 4-methoxyphenyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It is a quaternary ammonium salt and an aromatic ether. It contains a quinclorac.'}
+Cc1ccccc1C1N=C2Oc3ccccc3C=C2C(=O)N1,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 heterotricyclic compound. It derives from a canthin-6-one.'}"
+NCCCC(N)(C(=O)O)C(F)F,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.'}
+Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3a,4,5,5,6,7,8-octahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 4 and 7. It has a role as an antibacterial agent and an antifungal agrochemical. It is a cyclic ketone, an organofluorine compound, a cyclic ether and an organic heterobicyclic compound. It derives from a hydride of a 1H-cyclopropane.'}"
+O=C(O)c1cc(Cl)nnc1O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of 5-chloronitrous acid. It has a role as an alkylating agent and a serine proteinase inhibitor. It contains a 5-chloronitrous acid.'}
+Cn1nc2[nH]c(=S)sc(=S)c2c1O,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 hydroxy group at position 4 and by a methyl group at position 5. It is a thiadiazole and a member of phenols.'}"
+COC(=O)C(CSSCC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)OC(C)(C)C)N1C(=O)CCC1=O)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by a 3-(trimethylsulfanyl)-2-oxoethyl group. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates, a methyl ester and an organosulfide. It derives from a barbituric acid.'}"
+O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 6,7-dihydrocyclopenta[b]pyran substituted by an oxo group at position 6. It is a metabolite of the anti-estrogen, mirtazapine. It has a role as a human xenobiotic metabolite. It is a cyclic ketone, an organic heterobicyclic compound and an enone.'}"
+COC1C2=CC=CC=CC2n2c(=O)n(-c3ccccc3)c(=O)n21,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 member of benzimidazoles, a carbamate ester and an aromatic ether. It derives from a hydride of a 1H-benzimidazole.'}"
+CCNc1cc2oc(=O)cc(C(F)(F)F)c2cc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a N-ethylcarbamoyl group at the nitrogen atom. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is a member of chromanes, a monocarboxylic acid amide and an organofluorine compound.'}"
+CCOC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of the ethyl ester derivative of tetrahydro-2H-3,9-epoxy-N-methyl-1-naphtho[2,3-b]pyran-8-ol with ethanol. It has a role as a proherbicide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an antifungal agent. It is a member of naphthalenes, an ethyl ester, a tertiary amino compound and an ethyl ester. It derives from a tetrahydro-2H-pyran-8-ol.'}"
+Nc1nc(F)nc2c1ncn2CC(O)CO,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous fenquizium. It has a role as an alpha1B-adrenoceptor agonist and an antiglaucoma drug. It contains a fenquizium.'}
+C=C(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12,CI,0,"{'generated_text': 'The molecule is an enamine that is 1,2-dimethyl-4-(3-methoxyphenyl)naphthalene substituted at position 4 by a 2,4-dimethyl-1-(3,4-dimethoxyphenyl)but-1-en-3-yl group. It has a role as a plant metabolite. It is an enamine, a member of naphthalenes and a member of methoxybenzenes.'}"
+CCOC(=O)C(C(=O)OCC)=C(N)C(Cl)(Cl)Cl,CI,0,"{'generated_text': 'The molecule is the ethyl ester of 3-(3,5-dichlorophenyl)-2,2-dimethylpropanoate. It has a role as a herbicide. It is a dichlorobenzene, an ethyl ester and a non-proteinogenic amino acid derivative. It derives from a 3-(3,5-dichlorophenyl)-2,2-dimethylpropanoate.'}"
+c1cnc2c3cnc4sccc4c3nn2c1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2,3,4-tetrahydro-H-pyrazolo[3,4-b]quinoline bearing a methyl substituent at position 3 (the R-enantiomer). It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antiviral agent, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist, a sedative, a GABA antagonist, a sedative, a general anaesthetic, a central nervous system depressant and a human metabolite. It is a pyrazoloquinoline and a tertiary amino compound.'}"
+NCCNCC(O)CO,CI,0,{'generated_text': 'The molecule is a hydroxylysine that is lysine carrying a hydroxymethyl group at position 5. It is a conjugate base of a 5-hydroxymethyllysinium. It is a conjugate acid of a 5-hydroxymethyllysinate.'}
+Cc1cc(C)c(C#N)c(SCC(=O)c2sc3c(C#N)c(C)cc(C)[n+]3c2O)n1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of naloxone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a naloxone.'}
+COc1cccc2c1ccc1nonc12,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 methoxy substituent at position 5. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It is a member of benzoxazoles, an aromatic ether and a gamma-lactam.'}"
+O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccco1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 6,7-dihydrocyclopenta[b]pyran substituted by an oxo group at position 6. It is a metabolite of the anti-estrogen, mirtazapine. It has a role as a marine xenobiotic metabolite. It is a lactam, an organic heterobicyclic compound and an enone.'}"
+CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,CI,0,{'generated_text': 'The molecule is a member of the class of psoralens that is xanthotoxin substituted by a butyl group at position 5. It is a metabolite of the drug psoralen. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of psoralens and an aromatic ketone.'}
+O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCO,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 6,7,8,10a-tetrahydro-5H-dibenzo[b,f]indole in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a diterpenoid, a cyclic ketone, a primary alcohol and a secondary alcohol.'}"
+CC(C)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,4,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by a methyl group at position 6, a methylidene group at position 3 and an isopropyl group at position 2. 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 isochromenes, an organic heterotricyclic compound and a delta-lactone.'}"
+COc1nc(N=[N+]=[N-])nc(-c2c(OC)ccc3ccccc23)n1,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.'}
+Cc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)cc1,CI,0,"{'generated_text': 'The molecule is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.'}"
+Cc1ccccc1SSCCN,CI,0,{'generated_text': 'The molecule is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a primary amino compound. It derives from a thiophenol.'}
+COc1cc([N+](=O)[O-])ccc1C(=O)Nc1c2ccccc2nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,3,4-tetrahydropyrazine-1-carboxamide which is substituted by a methyl group at position 3 and by a methoxy group at position 5. 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 pyrazines, a C-nitro compound, a sulfonamide and a tertiary amino compound.'}"
+CN1C=CC(=C[N+](=O)[O-])N(C)C1=O,CI,0,"{'generated_text': 'The molecule is an iminium betaine that is L-histidine in which the amino group is replaced by a dimethylamino group. It is the most abundant of the azoxylates. It has a role as a phytotoxin and a plant metabolite. It is a L-histidine derivative, an iminium betaine and a tertiary amino compound. It derives from a 2-amino-L-histidine.'}"
+Cc1c2sc3ccccc3[nH]c2nc2[nH]c3ccccc3sc12,CI,0,"{'generated_text': 'The molecule is a sulfa alkaloid fundamental parent, an alkaloid, an organic heterotricyclic compound and a member of acridines. It is a conjugate base of a hydraacridine(1+).'}"
+C#CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2,CI,0,"{'generated_text': 'The molecule is a benzoquinone 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 allyl group at position 2, an oxo group at position 3, and an allyl group at position 6. It is a benzoquinone, a cyclic ketone and a terminal acetylenic compound.'}"
+CC1=Nc2cc(=N)[nH]n2C(=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 methyl and oxo groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+O=S(O)Cc1ccccc1CSSSCc1ccccc1CS(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of dihydrosulfurans that is 1,2-dihydrosulfuric acid in which the thiol hydrogen is replaced by a [4-(methylsulfanyl)benzyl]oxy group. It has a role as a plant metabolite. It is a sulfone, a dihydrosulfur heterocyclic compound, an organic disulfide and a member of dihydrosulfurans.'}"
+CCOC(=O)CNCc1cc(O)nc2cc(Cl)ccc12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-2-[(6-chloroquinoxalin-2-yl)methyl]amino-2-oxoethyl-1,3-benzoxazol-5-ol with ethanol. It is a member of 1,3-benzoxazoles, an ethyl ester, a secondary amino compound and a secondary carboxamide.'}"
+CC(C)S(=O)(=O)n1c(=N)[nH]c2ccc(C(=NO)c3ccccc3)cc21,CA,1,"{'generated_text': 'The molecule is a sulfonamide compound having a dansyl 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.'}"
+COC(=O)c1ccc2c(c1)C(O)NC(=O)O2,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is coumarin substituted by an ethoxycarbonyl 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 member of coumarins, a methyl ester and a member of phenols. It derives from a coumarin.'}"
+NNC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-(aminomethyl)-1,3-dioxolan-4-yl]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, an antifungal agrochemical and a quinone outside inhibitor. It is a carbamate ester, an aromatic ether, a member of dioxolanes and a methyl ester.'}"
+CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc3ccccc3c1)CN2,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, phenyl, and amino 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 organonitrogen heterocyclic compound and an imidazobenzodiazepine.'}"
+Cn1c(=O)n2n(c1=O)C1CCC2CC1,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 cyclohexyl group. It is a beta-lactam, an azabicycloalkane, an alicyclic ketone and a bridged compound.'}"
+COC(=O)C12C=CC(C(=O)OC)(CC1)n1c(=O)n(-c3ccccc3)c(=O)n12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of ethyl 4-hydroxy-6-oxo-1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid with methanol. It is an methyl ester, a tertiary carboxamide, a member of isoquinolines and a methyl ester.'}"
+CC1C(c2ccccc2)OC(N2CCOCC2)C(C)(C)CN1C,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-(2,4-dimethylphenoxy)propyl group at position 2. 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 an oxazolidinone and a spiro compound.'}"
+N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3nc3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by an amino group at position 1 and a 1-naphthyl 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, a member of naphthalenes and a member of naphthalenes.'}"
+Cn1ccc2nc(O)nc(S)c21,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 methyl group at position 1 and by a hydroxy group at position 5. 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 thiadiazoles, a tertiary amino compound and a hydroxamic acid.'}"
+CC1=Nc2ccccc2NC2(C1)C(C1COC(C)(C)O1)OC1OC(C)(C)OC12,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is 1-azabicyclo[3.2.0]heptan-7-one substituted by a tert-butyl group at position 2 and a 1-hydroxyethyl group at position 3. 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 a PPARgamma agonist, an apoptosis inducer, an antineoplastic agent and an antileishmanial agent. It is an azabicycloalkane, a member of phenols, a tertiary alcohol and an ether.'}"
+Cc1cc2nncn2c2nnnn12,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.'}"
+COc1ccc(-c2nnc3cc(C)n4nnnc4n23)cc1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic 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 EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary amino compound, a member of benzenes and a member of quinomethanes.'}"
+Cc1cc2nnc(-c3cccc([N+](=O)[O-])c3)n2c2nnnn12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-nitro-4-(morpholin-4-yl)phenyl group at position 1. It is a member of morpholines, a C-nitro compound, a member of pyrazoles and a member of morpholines.'}"
+CCOC(=O)C(C)P(=O)(OC)OC,CI,0,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.'}"
+CCc1cc2c(O)nc(-c3cccnc3)nc2s1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2 and a propyl group at position 5. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles and a tertiary alcohol.'}"
+NC(=O)C1=NOC(C(N)=O)C1C1OC(CO)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a pyrimidine having a 4,6-dihydroxy-3,4-dihydro-2H-pyrimidin-2-yl group at the 2-position. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidinemonocarboxylic acid, a member of pyrimidines and a hydroxypyrimidine.'}"
+Cc1cn2c(n1)sc1ccccc12,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-(piperidin-1-yl)ethane. It has a role as a sedative. It is a member of 1-benzothiophenes, an organic heterobicyclic compound and an organosulfur heterocyclic compound.'}"
+Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-],CI,0,"{'generated_text': 'The molecule is a primary alcohol that is 1,2-dihydrostilbene substituted by a hydroxy group at position 1 and a nitro group at position 2. It has a role as a metabolite. It is a primary alcohol and a member of nitrobenzenes. It derives from a 1,2-dihydrostilbene.'}"
+O=C1Cn2c(cc(=O)c3ccccc32)O1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by a hydroxy group at position 1 and a methyl group at position 3. 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 member of phenols.'}"
+O=C(Cn1c(=O)cc(Nc2ccccc2)c2ccccc21)Nc1ccccc1,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 1-(dimethylamino)ethyl group, while the hydrogens at the 4- and 5-positions are replaced by cyclohexyl groups. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+CC1=C(C#N)C2(N)OC1(C)C1C(=O)C=CC(=O)C12,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 6 by methyl, cyano, and 2-oxopropyl groups, respectively. It is used in the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, a carcinogenic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an analgesic. It is an oxazolidinone, a nitrile, a member of pyridines, a monocarboxylic acid amide and an aromatic ketone.'}"
+CCOc1ccc(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 ethoxy group at position 5. It is a member of benzodioxoles and an aromatic ether.'}"
+Cc1ccc(S(=O)(=O)C(CCC(=O)c2ccccc2)(CCC(=O)c2ccccc2)[N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic sulfonate and a hapten. It derives from a succinic acid.'}
+Cc1cc(O)c2c3c(ccc2n1)Oc1ccccc1O3,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a propan-2-ylidene group. It is an epoxide and an olefinic compound.'}
+CCOC(=O)c1cc2sc(NC(=O)c3cccs3)nc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is the ethyl ester of 8-(2-acetoxyethyl)-2,7-dimethyl-1,3-thiazole-4-carboxylic acid. A prodrug for the corresponding ethyl ester, it is used as the hydrochloride salt as a prodrug for the corresponding sulfonamide, a prodrug for the corresponding methyl ester prodrug, praziquantel for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is a member of coumarins, an ethyl ester and an ethyl ester.'}"
+CCOC(=O)N1N=C(c2ccccc2)OC2(N3CCCC3)CCC(C(C)(C)C)CC12,CM,1,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [4-([2-(2,4,6-trimethylpiperidin-1-yl)cyclohexyl]oxymethyl)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 a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound, a cyclic ketone, a carbamate fungicide and a triazole fungicide.'}"
+CN(C)CCNc1cccc2oc3ccc(O)cc3c(=O)c12,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 tertiary amino compound.'}"
+Cc1ccc(S(=O)(=O)Oc2ccc3oc4cccc(NCCN(C)C)c4c(=O)c3c2)cc1,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 phenolic hydroxy group of 5-(dimethylamino)-N-(2-hydroxyethyl)-1-oxo-1,3-dihydro-2H-1,4-benzoxazine. It is a selective antagonist for the MDM2-p53 interaction. It has a role as a MDMDM receptor antagonist. It is a sulfonamide, a tertiary amino compound, a member of 1,3-benzoxazoles, a member of phenols and a tertiary carboxamide.'}"
+CN1C(=O)C(=NNC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyrimidines that is 2-[5-(methylamino)-1,3,5-thiadiazol-2-yl]aminopyrimidine-2-thione in which the thiol hydrogen is replaced by a 1-methyl-4-[(2-methylpiperidin-1-yl)methyl]phenyl group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (generally as the hydrochloride salt) for the treatment of asthma. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is a thienopyrimidine, a member of piperidines, a member of thiophenes, an aromatic ketone and a tertiary amino compound.'}"
+CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12,CI,0,"{'generated_text': 'The molecule is a morphinane alkaloid that is morphine bearing two hydroxy substituents at positions 4 and 6, a methoxy substituent at position 8 and a 3-(dimethylamino)propyl substituent at position 2. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and a metabolite. It is a morphinane alkaloid, a tertiary amino compound, a member of morpholines and a tertiary amino compound.'}"
+CCN(CC)CCNc1cccc2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12,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 4-(diethylamino)butyl group. It is a sulfone, a member of 1,3-benzoxazoles, an aromatic ether, a tertiary amino compound and a tertiary amino compound.'}"
+COc1cc2c(cc1O)Cc1c-2[n+](C)cc2cc(OC)c(OC)cc12,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1,2,3,4-tetrahydroisoquinoline bearing four methoxy substituents at positions 2, 3, 4 and 7 as well as a hydroxy substituent at position 5. It has a role as an antiviral agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is an organic cation and a member of isoquinolines.'}"
+CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(2-methoxyethoxy)-4-(2,6-dimethylmorpholin-4-yl)benzoic acid with the amino group of ethylamine. It is a N-alkylpyrrolidine, a member of morpholines, a benzamide, an ether and an ethyl ester.'}"
+CCOC(CN(C)C(=O)OCC(Cl)(Cl)Cl)OCC,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of 3-(dimethylamino)propylcarbamic acid. A fungicide, 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 has a role as an antifungal agrochemical. It is a carbamate ester, an organochlorine compound and an ether.'}"
+COc1ccc(C=CC(=O)c2ccccc(=O)c2O)cc1,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-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl 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.'}"
+O=C1CN2Cc3c(sc4c3CCCC4)NC2=N1,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.'}"
+Cc1nc2ccccc2c2nnc(SCC(=O)N(Cc3ccccc3)c3ccccc3)n12,CI,0,"{'generated_text': 'The molecule is a sulfonamide composed of two molecules of acridine that is substituted at positions 1, 4, and 5 by cyclohexyl, methyl, and phenyl groups, respectively. It has a role as an antiinfective agent, a carcinogenic agent, an environmental contaminant and a xenobiotic. It is a member of acridines and a sulfonamide.'}"
+COCC(O)COn1c(=O)[c-](C#N)[n+](=O)c2ccccc21,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester.'}
+CCN(CC)CCN1C(=O)c2cccc3c(N)c(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 1 and a methoxy group at position 4. 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 aromatic ether, a tertiary amino compound, a delta-lactam and a member of benzamides.'}"
+NCCCCCC(CCN)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,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-aminohexyl group and in which one of the hydrogens at position 5 has been replaced by a 4-amino-2,6-dihydroxyhexyl group. It is a member of benzothiazoles, an aromatic amine, a secondary amino compound and a primary amino compound.'}"
+CCOCCN(CCOCC)C(=O)c1ccc2c(c1)no[n+]2[O-],CI,0,"{'generated_text': 'The molecule is an organic cation that is 1-(2-ethoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a 2-2-[(ethoxycarbonyl)(methyl)amino]ethylamino group.'}"
+Cc1nc2ccnn2c(O)c1CCc1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-oxo-3-(cyclohexyloxy)propyl group at position 2. It is a metabolite of the drug morpholine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of morpholines and an oxacycle.'}
+COC1=C(OC)C(=O)C(C(=O)CCCCC(=O)O)=C(C)C1=O,CI,0,"{'generated_text': 'The molecule is a pyranone that is 4-hydroxy-6-oxohexanoic acid substituted by a methoxy group at position 5, a 2-carboxyethyl group at position 3 and a 3-carboxypropanoyl group at position 6. It is isolated from the whole plant of Ballota limbata (Synthetic). It has a role as a metabolite. It is a member of 4-pyranones, a ketone, a monocarboxylic acid and a dicarboxylic acid monoester.'}"
+Cc1nc2c(cnn2C)cc1CCc1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a methyl group at position 3 and a tetrahydropyridine group at position 5. It is a muscarinic antagonist used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic heterobicyclic compound, an olefinic compound and a tetrahydropyridine.'}"
+O=C1CSc2ccccc2-n2cccc21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-methylthiophen-2-yl)propyl group at the nitrogen atom. It is a member of morpholines and a thiophene.'}
+O=c1c2ccccc2c2nccn2c2ccccc12,CM,1,{'generated_text': 'The molecule is an indole alkaloid that is 1H-indole substituted by a cyclohexyl group at position 1. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor and a plant metabolite.'}
+CN1CCC(c2ccccc2)C(O)C1,CI,0,{'generated_text': 'The molecule is a tertiary amino compound that is p-menthane in which the hydrogens attached to the nitrogen are replaced by methyl groups. It is a tertiary amino compound and an organonitrogen heterocyclic compound. It derives from a hydride of a p-menthane.'}
+c1ccc(C[N+]23CCC(CC2)C3c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium ion that is the conjugate acid of neopinone, arising from protonation of the tertiary amino group. It is a conjugate acid of a neopinone.'}"
+Clc1nc(Cl)nc(Nc2ncccn2)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. It has a role as a marine xenobiotic metabolite. It is a member of pyrazines, an organochlorine compound and a member of methylpyrazines. It derives from an amiloride.'}"
+C[n+]1c(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21,CM,1,"{'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.""}"
+CC1(C)COC(c2cccc3c2C2C=CC3O2)=N1,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 activity. It has a role as a metabolite and an antineoplastic agent. It is a benzochromenone and an aromatic ether.'}"
+O=C1CC2C3C1N(c1ccc(Cl)cc1)C1(Nc4ccc(Cl)cc4)C(=O)CC(C31)N2c1ccc(Cl)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 chloro group at position 5, a cyclopropyl group at position 4, a cyclopropyl group at position 3 and a 2-oxo-2,5-dihydropyrrolo[2,3-b]indol-1-yl group at position 9. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a member of pyrroloindoles, a member of pyrroles, a cyclic ketone, an organochlorine compound, an indole alkaloid and a tertiary carboxamide.'}"
+CSc1c(N(C)C)c(=O)c1=S,CI,0,{'generated_text': 'The molecule is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a methylsulfanyl group. It has a role as a metabolite. It is a pyridinemonocarboxylic acid and an alkylthiol. It derives from a nicotinic acid.'}
+Cc1cc(C)c2c(c1N)C(=O)CCO2,CI,0,{'generated_text': 'The molecule is a primary amino compound that is 2-aminopropan-1-one substituted by a hydroxy group at position 4 and a methyl group at position 3. It has a role as a human urinary metabolite. It is a primary amino compound and a member of tetralins. It is a conjugate base of a 2-aminopropan-1-one(1+).'}
+COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccccn1)C(=S)N2c1ccccc1C,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-(morpholin-4-yl)phenyl and (m-sulfanyl)phenyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces 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.'}"
+Cc1nnc2c3nccnc3c(=N)[nH]n12,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.'}"
+COC(=O)C1(F)C(=O)NC(=O)NC1OC,CI,0,"{'generated_text': 'The molecule is a benzamide resulting from the formal condensation of the carboxy group of 2,5-difluoro-4-methoxybenzoic acid with the amino group of methyl 3-amino-1,2-oxazol-5-amine. It is a member of isoxazoles, a carbamate ester, an aromatic ether and a benzamide fungicide. It derives from a 2,5-difluoro-4-methoxybenzoic acid.'}"
+C[N+]1=[O+][Co-4]2345[O+]=[N+](C)[N-]N2c2ccccc2[S+]3CC[S+]4c2ccccc2N5[N-]1,CI,0,"{'generated_text': 'The molecule is a sulfonium compound that is a tetrazolium salt of a 5H-tetrazolium molecule. It has a role as an antihypertensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a sympatholytic agent. It is a sulfonium compound and an organic cation.'}"
+C[N+]1=[O+][Cu-5]2345[O+]=[N+](C)[N-]N2c2ccccc2[S+]3CC[S+]4c2ccccc2N5[N-]1,CI,0,"{'generated_text': ""The molecule is a sulfonium compound that is the cationic portion of the histological dye 'azure B'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.""}"
+COC(=O)C(=Cc1c[nH]c2ccccc12)NC=O,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is the methyl ester of N-formylkynurenine. It is an alpha-amino acid ester, a member of formamides and a methyl ester.'}"
+COc1ccc(Cc2nnc3nc(OC)c(-c4ccc(OC)cc4)n3n2)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 ethoxy and methoxy substituents at positions 5 and 6 respectively. A fungicide 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 ether, a member of benzenes, a cyclic ketone, a conazole fungicide and a triazolopyrimidine fungicide.'}"
+COc1ccc(-n2c(CSc3ccc(Cl)cc3)n[nH]c2=S)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-chlorocyclopropyl)-3-(2-methoxyphenyl)-2-thienyl group. It is a member of monochlorobenzenes, a member of triazoles, a thienopyridine and a tertiary amino compound.'}"
+CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,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 member of p-quinones, a cyclic ketone, an enoate ester and an epoxide. It derives from a hydride of a p-cannabinoid.'}"
+O=C1C[O+]2CC[O+]1[Co-4]21(O)(Cl)[O+]2CC[O+]1C(=O)C2,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of equimolar amounts of irinotecan and water. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It contains an irinotecan toxin.'}"
+CCOC(=O)C=C1CONC(c2ccc(OC)cc2)=N1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyrazine-1-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, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazines, a carboxylic ester, an ethyl ester and a pyrazine. It derives from a pyrazine-1-carboxylic acid.'}"
+O=c1c(=O)c2cc(O)ccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a methyl group at position 7 (the E isomer). Isolated from the 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 heterobicyclic compound, an enol, an enone and a cyclic ether.'}"
+CC(=O)Nc1cc2cc(NC(=O)C(Cl)(Cl)Cl)ccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a synthetic tetrachlorobenzene that is 1,2,3,5-tetrachlorobenzene in which the hydrogens at position 4 are replaced by acetyl and 3,5-dichlorophenyl groups. It has a role as a herbicide. It is a member of tetrachlorobenzenes, a member of acetamides, a tetrachlorobenzene and a benzanilide fungicide. It derives from a 1,2,3,5-tetrachlorobenzene.'}"
+C=C1CC2(C)c3ccccc3NC(=O)C12,CM,1,"{'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.'}"
+COc1ccc(C=NNc2nnc3c4ccccc4n(C)c3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-methoxy-4-(2-methylphenyl)naphthalen-1-yl groups at positions 3 and 5. It is a member of triazoles, a member of naphthalenes, a biaryl and a member of benzenes.'}"
+COC1c2ccccc2CC(c2ccccc2)=NN1C(C)=O,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 methoxy group and at position 6 by a methyl group. It has a role as a metabolite. It is an azaspiro compound, a lactam and an ether.'}"
+Cc1c(C)n2c(=O)n(-c3ccccc3)c(=O)n2c1=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 has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine and a dicarboximide.'}"
+Cc1nn2c(nnn2CCO)c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine.'}"
+COc1cc(C2c3cc4c(cc3OC3(N5CCCC5)CCCC23)OCO4)cc(OC)c1OC,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 cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).'}"
+Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a nitroso compound that is N-hydroxypyrimidin-2-amine which is substituted by a nitroso group at position 4. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a secondary amino compound, a member of pyrimidines and a member of oxanes.'}"
+S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3N2)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 an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of 1,3-thiazoles, a dichlorobenzene and a member of triazoles.'}"
+S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2)N1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolothiazoles that is [1,2,4]triazolo[3,4-b][1,3]thiazole substituted at positions 2 and 4 by 4-bromophenyl, 4-(phenylsulfanyl)phenyl and triazol-1-yl groups respectively. It is a member of triazoles, a member of benzothiazoles, an organochlorine compound, a sulfone and a member of phenylureas.'}"
+S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2Cl)N1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolothiazoles that is [1,2,4]triazolo[3,4-b][1,3]thiazole substituted at positions 2 and 4 by 4-bromophenyl, 4-chlorophenyl and trimethylsulfanyl 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 triazolothiazole, an organochlorine compound, a member of monochlorobenzenes and a sulfonamide.'}"
+S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccc(Br)cc2)N1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolothiazoles that is [1,2,4]triazolo[3,4-b][1,3,4]thiazole substituted at positions 3 and 6 by 4-bromophenyl, 4-(1,1,2,2-tetrahydropyrimidin-2-yl)phenyl and trimethylsulfanyl groups respectively. It is a member of triazoles, a member of bromobenzenes, a member of pyrimidines, a tertiary amino compound and an aryl sulfide.'}"
+N#Cc1n[nH]c2[nH]c(=S)sc(=N)c12,CI,0,"{'generated_text': 'The molecule is a thioazine that is thioazine in which the hydrogen attached to the sulfur is replaced by a cyano 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 thioazines, a nitrile and a thioazine.'}"
+CC1(CO)COC(=O)C(C)(C2(C)NC(C)(CO)COC2=O)N1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(3,5,5-trimethyl-2-oxo-1,3-dihydro-2-furyl)methyl](methyl)amino-2-methylpropane-1,3-diol with ethanol. It is a proinsecticide (via hydrolysis of the ethyl ester group to afford the corresponding 2-hydroxypyridin-3-yl)methyl ester to give the corresponding 4-hydroxypyridone. It has a role as a proinsecticide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of furans, a tertiary amino compound, a glycine derivative, an ethyl ester, a gamma-lactone and an olefinic compound. It derives from a 2-[(3,5,5-trimethyl-2-oxo-1,3-dihydro-2-furyl)methyl]amino-2-methylpropane-1,3-diol.'}"
+CNc1ncn(-c2c(C)cccc2C)c(=O)n1,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.'}"
+OCCC(N1CCOCC1)C(O)(c1ccccc1)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 3-(morpholin-4-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 tertiary amino compound, a morpholine fungicide and a morpholine fungicide.'}"
+CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)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 aryl sulfide, a member of pyrazoles and a member of bromobenzenes.'}"
+CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)C2=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.'}"
+Cc1cc2c(=O)cc(-c3ccccc3Cl)oc2c(C#N)c1C,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone which is substituted by a nitriloacetyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones, an acetate ester and a nitrile. It derives from a chromone.'}"
+OC1c2ccccc2C(O)c2c1ccc1c2CN(Cc2ccccc2)CC1,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 cyclopropyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of morpholines, a tertiary amino compound, a cyclic ketone and an olefinic compound.'}"
+CN1c2c(C(=O)Nc3nccs3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O,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 phenyl 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 benzenes.'}"
+CN1c2ccccc2C2=C(C3=C(CS2)C(=O)CCS3)S1(=O)=O,CI,0,"{'generated_text': 'The molecule is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminoethylamine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a heteroaryl hydroxy compound, a monocarboxylic acid amide, a member of thiophenes and a thienothiazine.'}"
+O=S1(=O)c2ccccc2N(c2ccccc2)C2=NCCN21,CI,0,"{'generated_text': 'The molecule is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 3 and an oxo group at position 7. It is a benzothiadiazine, a sulfone and a cyclic ketone.'}"
+CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)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.'}"
+CCOC(=O)C=C1CCC(C)n2c1nccc2=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(1-methylpyrrolidin-3-yl)methyl]amino-2-oxopropan-1-ol with ethanol. It is an ethyl ester, a member of pyrrolidines, a tertiary amino compound and an organic heterobicyclic compound.'}"
+Cn1nc2c(c(Cl)c1=O)Nc1ccccc1O2,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.'}"
+NC(=O)C(N)C(F)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2-benzofuran-5-carboxylic acid with the hydrazino group of methyl 3-amino-1-(2-fluorophenyl)ethanol. It is a member of benzamides, a hydrazone and a monocarboxylic acid amide.'}"
+N=C1NC(c2ccccc2[N+](=O)[O-])P(=O)(Nc2ncccn2)S1,CI,0,{'generated_text': 'The molecule is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups of [5-(aminomethyl)-3-(trimethylammonio)cyclohex-2-en-1-ylidene]methylamine; major species at pH 7.3. It is an organic phosphoramidate anion and an organophosphonate oxoanion.'}
+CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3,4-tetrahydrothiadiazole substituted by a 4-chlorobenzyl group at position 2 and two methyl groups at position 5. It is a member of monochlorobenzenes, a member of thiadiazoles and a tertiary amino compound.'}"
+CCOC(=O)C12C3C(=O)N(CC)C(=O)C3ON1OC1C(=O)N(CC)C(=O)C12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of the herbicide azilsartan with ethanol. It is used as a herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is an ethyl ester, an azide, a pyridazinone, a N-acylurea and a pyridazinone. It derives from an azilsartan.'}"
+CNC(=O)SC1=Nc2cc(Cl)ccc2S(=O)(O)=N1,CM,1,"{'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 group and a chlorine, respectively. It is an ionophore which has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a sulfonamide, a member of 1,3-thiazoles and a member of monochlorobenzenes.'}"
+CCOC(=O)C=C1CCCn2c1ncc(C(=O)OCC)c2=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(2-carboxyethyl)(methyl)amino]methyl-2-oxopropanoic acid with ethanol. It has a role as a proherbicide. It is an ethyl ester, a tertiary amino compound, a beta-amino acid ester and a member of piperidines. It derives from a 2-[(2-carboxyethyl)(methyl)amino]methyl-2-oxopropanoic acid.'}"
+COc1ccc2nc(-c3ccccc3)cc(N=[N+]=[N-])c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methoxy group at position 3, a 3-nitrophenyl group at position 1 and a methyl 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 a member of pyrazoles, a member of nitrobenzenes and a member of pyridines.'}"
+Nc1nc(O)c2c(ncn2COC(CO)CO)n1,CI,0,"{'generated_text': 'The molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.'}"
+O=C1NN2CCN=C2c2cccnc21,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.'}"
+CCCNCC(O)COc1ccc2c3c(c(=O)oc2c1)CCC3,CI,0,"{'generated_text': 'The molecule is a delta-lactone that is 2-oxolane carying additional methyl and propylamino substituents at positions 5 and 8 respectively. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a delta-lactone, a cyclic acetal, a member of phenols, an aromatic ether, a primary amino compound and a secondary amino compound. It is a conjugate base of a 3-(4-hydroxyphenyl)-2-oxolane(1+).'}"
+COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C(N)Cc1ccccc1)C24,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.'}"
+Cc1cc(O)c2c(ccc3c(O)cc(C)nc32)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 ethyl group at position 9, a hydroxy group at position 10, a carboxy group at position 1 and a vinyl group at position 2. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antimalarial. It is a member of acridines, a member of phenols and a cyclic ketone.'}"
+CN=S(=O)(c1ccccc1)C1(C)CC(C)=C(C)CS1=O,CI,0,{'generated_text': 'The molecule is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of thiocyclam. It is a sulfoxide and a member of thiocyclams. It derives from a thiocyclam.'}
+COc1ccc2nccc3cc(Cl)[nH]c1c32,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ether. It has a role as an antidepressant.'}"
+COc1ccc(N=Cc2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four chloro substituents at positions 4, 5, 7 and 8. It has a role as a metabolite. It is a quinoline alkaloid, an organochlorine compound, an organic heterotricyclic compound and an organochlorine compound.'}"
+C[n+]1c(COc2ccc(C=NNC(=O)c3cccc(C(=O)NN=Cc4ccc(OCc5cn6ccccc6[n+]5C)cc4)c3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is the 3-O-methyl derivative of adenosine. It has a role as a Camellia sinensis metabolite. It derives from an adenosine.'}
+CN1C(=O)C(=C2SC(=O)N(Cc3nc4ccccc4[nH]3)C2=O)c2cc(Br)ccc21,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is benzo[5,6]cyclohepta[1,2-b]thiazine-1,7-dione bearing a 3-bromo-4-methoxyphenyl substituent at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a benzothiazine, an organobromine compound and a monomethoxybenzene.'}"
+O=C1C(N=Nc2ccccc2)Sc2nc3ccccc3n21,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-dimethylthiadiazol-5-yl and cyclohexyl groups respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of cyclohexanols, a member of thiadiazoles and a member of cyclohexanols.'}"
+Cc1ccc(N=NC2Sc3nc4ccccc4n3C2=O)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 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.'}"
+Cc1cccc(N=NC2Sc3nc4ccccc4n3C2=O)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 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.'}"
+O=C1C(N=Nc2ccc(Cl)cc2)Sc2nc3ccccc3n21,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 phenylureas.'}"
+O=C1C(N=Nc2ccc(Br)cc2)Sc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dibromophenyl substituents at position 2 as well as a methyl 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.'}"
+O=C1C(N=Nc2ccc([N+](=O)[O-])cc2)Sc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is the simplest member of the thienotriazolidine class, consisting of a benzene core which bears a single methyl substituent. It is a member of thiophenes, a C-nitro compound and a thienotriazolidine.'}"
+O=C(O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)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 hydroxy, methyl and oxo 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 ketone, a member of phenols and a cyclic ketone.'}"
+CCOC(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by oxo and acetoxy groups, respectively. It is a pyridopyrimidine, an ethyl ester, a methyl ester and a secondary amino compound.'}"
+NS(=O)(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(methanesulfonyl)-1,2,4-triazol-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-methylpiperazin-1-yl group. It is a sulfonamide and a member of 1,2,4-triazolidines.'}"
+CCOC(=O)CC1(C)c2nc(NC(C)=O)sc2Cc2sc(NC(C)=O)nc21,CI,0,"{'generated_text': 'The molecule is a penicillanic acid ester that is the ethyl ester of cloransulam. An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It has a role as a metabolite. It is a penicillanic acid ester, an ethyl ester, a dicarboximide and an ethyl ester. It derives from a cloransulam.'}"
+CC(C)C1N(N2C(=O)CS(=O)(=O)C2C(C)C)C(=O)CS1(=O)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolidine that is pyazolidine which is substituted at positions 2, 4, and 5 by isopropyl, o-methylsulfoyl, and cyclopropyl groups, respectively. It is a metabolite of the agrochemical cyclopropylene. It has a role as a marine xenobiotic metabolite. It is a sulfone, a member of cyclopropanes and a pyrazolidine.'}"
+CCOC(=O)c1c2nc3ccccc3sc-2c(C(=O)OCC)c1C(=O)OCC,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 ethyl ester and a steroid ester. It derives from a benazolin.'}"
+O=C(O)c1nc(Cl)c(Cl)nc1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It contains a dantrolene sodium (anhydrous).'}"
+CN1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12,CI,0,{'generated_text': 'The molecule is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by methyl and oxo groups respectively. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.'}
+CC(=O)N1CCC23c4ccccc4N(C)C2CC(=O)CC13,CI,0,"{'generated_text': ""The molecule is an azaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]triazine substituted by a methyl group at position 6, a cyclopropyl group at position 4 and an acetyl group at position 11. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a psychotropic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a psychotropic drug. It is an azaspiro compound, a member of acetamides and a tertiary amino compound. It is a conjugate base of a naloxone(1+).""}"
+Cc1cc2c(cc1C)NC(=O)C(NC(=O)c1ccc(Cl)cc1)C=N2,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3-oxocyclopent-1-ene substituted by a chloro group at position 7, a methyl group at position 4 and an oxo group at position 1. It is a beta-lactam, an organochlorine compound and a cyclic ketone.'}"
+Cc1cc2c(c(C#N)c1C)NC(=O)CN=C2c1ccccc1F,CM,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an antinematodal drug. It is a member of benzimidazoles, a nitrile and a primary amino compound.'}"
+O=C1CCC(c2ccccc2)CCN1,CI,0,"{'generated_text': 'The molecule is a primary amino compound that is propan-1-amine which carries a cyclohexyl group at position 1. It is a primary amino compound, a member of cyclohexanols and a cycloalkene. It is a conjugate base of a 1-phenylpropan-1-aminium.'}"
+c1ccc(C2CCCNCC2)cc1,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, a xenobiotic and an environmental contaminant. It is a tertiary amine and a member of cyclohexanols.'}"
+CCOC(=O)C1(c2ccccc2)CCNC(=O)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted by an ethoxycarbonyl group at position 1 and by a propanoyl group at position 4 respectively. It has a role as a metabolite. It is a carboxylic ester, a member of cyclohexanones and a fatty acid ester.'}"
+O=C(O)c1cc(O)c2cccc(O)c2n1,CI,0,"{'generated_text': 'The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).'}"
+CN(C)c1ccc([N+]([O-])=Cc2cc(=O)c(OS(C)(=O)=O)co2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is N,N-dimethylpyridinium-3,4-diamine substituted at position 2 by a 2-hydroxy-3-(dimethylamino)propyl group. It is a pyridinium ion and a sulfonamide.'}"
+CC(=NO)C1CC(C)([N+](=O)[O-])CCC1(C)O,CI,0,"{'generated_text': 'The molecule is a member of the class of hydroxylamines resulting from the formal condensation of the carboxy group of 4-hydroxy-3-methyl-1-(4-nitrophenyl)butan-2-one with the amino group of hydroxylamine. It is a member of hydroxylamines, a nitro compound and a member of phenols.'}"
+CC1=CC(C)(C)SC(SSSC2=NC(C)=CC(C)(C)S2)=N1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(4-methylpent-3-en-1-yl)thiazole. It is used as a fungicidal seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is an organic disulfide and a member of thiazoles.'}
+Oc1ccc(O)c2c1N=NC21c2ccccc2Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-cyclopropyl-1H-indazol-3-yl)methylene group. A fungicide used for the control of rice blast. It has a role as a plant activator and an antifungal agrochemical. It is an oxazolidinone, an indazolidinone, an aromatic ether, a member of indazoles and a cyclic ketal.'}"
+C=C(C)C1CCC(C)CC1OC(C)=O,CI,0,{'generated_text': 'The molecule is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.'}
+O=Nc1ccccc1N=O,CI,0,{'generated_text': 'The molecule is a nitroso compound that is the nitroso derivative of cyclopentane. It has a role as a carcinogenic agent and a mutagen. It is a nitroso compound and a member of cyclopentanones. It derives from a cyclopentane.'}
+C=CC1CN2CCC1CC2=NO,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is a metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite. It is an isoquinoline alkaloid, a member of isoquinolines and a tertiary amino compound. It derives from a carbamazepine.'}"
+CC1C2CCC3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is a dimer of 8-(3-aminopropyl)-9-methyl-1,2,3,4,4a,9,10,10a-octahydro-2H-10,4a-(epiminoethano)phenanthrene. It is a member of anthrenes, a tertiary amino compound and a member of phenols.'}"
+O=C1OC(C=Cc2ccccc2)Sc2ccccc21,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.'}
+COc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C,CI,0,"{'generated_text': 'The molecule is an aminodiol that is dimethylaminodiol in which the hydrogen at position 3 has been replaced by a methoxy group. It is an aminodiol, an ether and a tertiary amino compound. It derives from a dimethylaminodiol.'}"
+CCCCNc1cc2oc(=O)cc(C)c2cc1N,CI,0,{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a 2-aminoethyl group at position 2. It has a role as a metabolite. It is a member of chromones and a primary amino compound. It derives from a chromone.'}
+CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane substituted by a diethylamino group at position 2 and a 3-nitropropyl group at position 5. It has a role as a metabolite. It is a member of chromanes, a C-nitro compound and a tertiary amino compound.'}"
+CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone which is substituted by a 2-(diethylamino)ethyl group at positions 5 and 7. It is a member of chromones, a member of ethanolamines and a tertiary amino compound.'}"
+CC1(c2ccccc2)CCCCC1=NNC(N)=O,CM,1,{'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 a metabolite.'}
+COC1(c2ccc(C)cc2C)OC(=O)c2c(C)cccc21,CI,0,{'generated_text': 'The molecule is a benzoate ester obtained by the formal condensation of the carboy group of 4-isopropenylbenzoic acid with methanol. It is a benzoate ester and a tertiary alcohol. It derives from a 4-isopropenylbenzoic acid.'}
+Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(O)c3)c2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is obtained by selective dehydrogenation at position 2 of tetralin. It is a member of tetralins, a member of phenols and a tertiary alcohol. It derives from a tetralin.'}"
+O=NN(CCCl)C(=O)NCCCl,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between N-butyl-L-carbamic acid and the hydrazino group of 1,2-dihydropyridine. It has a role as an anticonvulsant, an apoptosis inducer, a neuroprotective agent, an environmental contaminant and a xenobiotic. It is a carbohydrazide and a trichlorobenzene. It derives from a N-butyl-L-carbamic acid and a 1,2-dihydropyridine.'}"
+O=S1(=O)OCCCO1,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 thiol group has been replaced by a hydroxy group. It is a conjugate acid of a dithiocarbamate.'}
+O=S1(=O)OCCCCO1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dibutyldithiocarbamate.'}
+S=C(SSC(=S)N1CCCCC1)N1CCCCC1,CI,0,{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dibutyldithiocarbamate.'}
+CC1=C(C)CS(=O)N(c2ccccc2)C1,CI,0,{'generated_text': 'The molecule is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole.'}
+Cc1cc2ccc([N+](=O)[O-])cn2c1,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=NNc1ccccn1.OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the trisodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(1-).'}
+COC(=O)Nc1nc(O)c2cc(OC)c(OC)cc2n1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(3,4-dimethoxybenzyl)-1H-pyrazol-5-yl]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 member of pyrazoles, a carbamate ester, an aromatic ether, a member of pyrazoles, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+COC(=O)NC1(NC(=O)OC)NC(=O)c2cc(OC)c(OC)c(OC)c2N1,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is methyl ester of [2-([1-(methoxycarbonyl)pyrazol-3-yl]aminooxy)methyl]succinic 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 ureas, a carbamate ester, an aromatic ether, a member of pyrazoles, a carbamate fungicide and a methyl ester. It derives from a 3,4-dimethoxybenzoic acid.'}"
+O=C(N=C1C(=O)C2(CCCCC2)C2(N=C(c3ccccc3)OC2=O)C12CCCCC2)c1ccccc1,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 cyclohexyl groups, respectively. A pro-herbicide (by hydrolysis of the ethyl carbonate group 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.'}"
+CNc1ccnc(O)c1NC(C)=O,CI,0,{'generated_text': 'The molecule is a pyrimidine derivative having a 3-formamido substituent. It is a member of pyrimidines and a formamidopyrimidine.'}
+ClCc1ccc2ccc3ccc(CCl)nc3c2n1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which one of the hydrogens is substituted by a 1-chloroindol-3-yl group. 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 indoles and a tertiary amino compound. It derives from a hydride of an indole.'}"
+COC(=O)C(=CNC(N)=O)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of urea with methanol. It is a primary alcohol and a methyl ester. It derives from a urea-1-carboxylic acid.'}
+S=c1nnn(C2CCCN2)[nH]1,CI,0,"{'generated_text': 'The molecule is an organic nitrogen anion that is the conjugate base of thiocyclam, obtained by deprotonation of the sulfanyl group. It is a conjugate base of a thiocyclam.'}"
+O=C1OC(OCC(Br)=C(Br)COC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxanesulfonic acid in which the hydrogens at positions 2, 3, 4, 5, and 6 are replaced by chlorines. It has a role as a phenoxy herbicide. It is an organochlorine compound, an organobromine compound and an oxanesulfonic acid.'}"
+CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,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.'}"
+CSc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=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.'}"
+COc1c2c3c(ccnc3c3ccccc13)C(=O)N2C,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.'}"
+CCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.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=C1NC2CS(=O)(=O)CC2N1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole compound having a sulfamoylmethyl substituent at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a sulfone and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+COc1cc2oc3c(OC)ccc4ccnc(c(=O)c2cc1OC)c43,CM,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.'}"
+COc1ccc(-c2cc(-c3cc(C)cc(Br)c3O)no2)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 2' and 4' and a methoxy group at position 5. It is a lactol, an aromatic ether and a member of hydroxyisoflavans. It derives from an isoflavan.""}"
+Cc1ccc2oc(-c3n[nH]c(=N)s3)cc(=O)c2c1,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 thiazol-2-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 1,3-benzoxazoles, a thiazolidinemonocarboxylic acid and a member of 1,3-benzoxazoles.'}"
+Cc1oc(C)c2c1C(=O)N(C)C2=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 methyl group. It is used (particularly as its ethyl ester, known as tetrahydrophthalimide-methyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is a member of phthalimides and a monocarboxylic acid amide.'}"
+CC(C)CC1=C(C(=O)c2ccoc2)CC(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 enone.'}"
+CC(N)=Cc1nc(=O)ccs1,CI,0,{'generated_text': 'The molecule is a pyridone that is pyridin-2(1H)-one substituted by an amino group at position 4 and a methyl group at position 6. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a pyridone and a primary amino compound.'}
+COC1OC(C(C)O)C2OC(C)(C)OC12,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-hydroxypropan-2-yl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 1-benzofurans, an ether and a tertiary alcohol.'}"
+O=C(Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)c1ccccc1,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 2,4-dioxopiperidin-1-yl group. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrrolidin-2-ones and a member of opiperidin-2-ones.'}"
+CC1Cn2c(nnc2-c2ccccc2O)S1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinone that is 1,3-thiazolidine substituted by a methyl group at position 2 and a hydroxy group at position 5. It has a role as a metabolite. It is a member of thiazolidines and a tertiary alcohol.'}"
+C1=[N+]2[N-]c3cccc[n+]3[Fe-4]234([N+](=Cc2cccc[n+]23)[N-]c2cccc[n+]24)[n+]2ccccc21.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).'}
+COc1c(CCl)cc(-c2cc(=O)c3ccccc3s2)cc1CCl,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-chlorobenzyl 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.'}"
+CC1c2ccccc2NC(=O)N1N1CCOCC1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1,2-dihydropyrazolo[3,4-c]pyridine bearing an ethyl group at position 1 and a methyl substituent at position 3. It has a role as a metabolite.'}"
+O=C1c2ccccc2NC2(C(=O)Nc3ccccc32)N1N1CCOCC1,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 2-(morpholin-4-yl)ethyl substituent at position 7. It is a member of morpholines, an alkaloid antibiotic, a secondary amino compound and an oxopurine.'}"
+COC(=O)n1nnc2ncccc21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 1H-benzimidazole-5-carboxylic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a benzimidazolecarboxylate ester, a biaryl and a methyl ester. It derives from a hydride of a 1H-benzimidazole.'}"
+O=c1oc2ccccc2c(O)c1C1=NC(=NN=Cc2ccc(Cl)cc2)SC1,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 p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.'}"
+CCCNCCOc1nc(Cl)c(Cl)cc1Cl,CI,0,{'generated_text': 'The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 2 and 6. It has a role as a human urinary metabolite. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.'}
+COc1ccc(C2Oc3cc(OC)ccc3C(=O)C2c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, methyl groups at positions 2 and 3 and a cyclopropyl group at position 1. It has a role as an antifungal agent and a plant metabolite. It is a member of dibenzofurans, a cyclic ketone and an aromatic ether.'}"
+CN(C)c1ccc(C2N(C)CCN2C)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is a substituted phenylbutan-2-amine in which the phenyl group is substituted at positions 1 and 4 by methyl groups and at position 5 by a dimethylamino group. A beta-adrenergic antagonist, it has been used in the emergency treatment of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as a beta-adrenergic antagonist, a sympathomimetic agent and a beta-adrenergic antagonist. It is a tertiary amine and a dimethylamino acid.'}"
+CSc1nc(=O)n(CCC#N)nc1SC,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 methyl and thiocyanato groups. It is an acetamide, a member of thiocyanates and a nitrile.'}"
+C=CCC1(C(C)Cc2ccc(OC)c(OC)c2)CC(OC)C=CC1=O,CM,1,"{'generated_text': 'The molecule is an enal that is 3,4-dimethoxycyclohex-2-en-1-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a prop-1-en-2-yl group at position 5. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is an enal and a monomethoxybenzene.'}"
+CCOC=C(C)CC1([N+](=O)[O-])C(=O)c2ccccc2C1=O,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 4-ethoxy-2-nitrophenyl group. It has a role as a hapten. It is a member of cyclohexanones, a C-nitro compound and an oxo monocarboxylic acid.'}"
+CC1(CCC(=O)c2ccc3c(c2)OCO3)OCCO1,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 3-oxobutyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite. It is a butan-4-olide and a member of guaiacols.'}
+COC(=O)c1nn(-c2ccc(Cl)cc2)c2nc3ccccc3c-2c1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of clofencet with methanol. It is a proherbicide 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 a member of monochlorobenzenes, a methyl ester, a member of monofluorobenzenes and a methyl ester. It derives from a clofencet.'}"
+COc1cc(C(O)CCBr)c(OC)cc1C,CI,0,{'generated_text': 'The molecule is an organobromine compound that is 2-bromoacetaldehyde substituted at position 5 by a methoxymethyl group. It is an organobromine compound and an alpha-bromoketone.'}
+O=C1CCC(C2(O)c3ccccc3-c3ccccc32)C(=O)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 10, a methyl group at position 2 and an oxo group at position 6. It has a role as a metabolite and a mouse metabolite. It is a cyclic ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+Nc1nccc(CCc2ccccc2)n1,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 a metabolite.'}
+O=C(CC(O)c1cccnc1)CC(O)c1cccnc1,CI,0,{'generated_text': 'The molecule is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).'}
+CCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)NC1,CI,0,{'generated_text': 'The molecule is a cyclic hexapeptide that is 3-methylpalmitoyl-L-tyrosine in which the carboxy group has been converted to the corresponding 2-methylhexadecanoyl derivative. It has a role as a proteasome inhibitor. It is a cyclic hexapeptide and a macrocycle. It derives from a 3-methylpalmitic acid.'}
+COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1,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.'}"
+Cl.OCC1NC(CO)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a hydroxylamine that is the N-hydroxy derivative of serotonin. It has a role as a human metabolite. It is a member of hydroxylamines, an aromatic ether and a hydroxylamine. It derives from a serotonin.'}"
+Cc1ncc(CO)c2c1[OH+][Mn+]134([OH+]c5c(C)ncc(CO)c5C=[N+]1[N-]C(N)=[S+]3)[S+]=C(N)[N-][N+]4=C2,CI,0,{'generated_text': 'The molecule is an organic cation that is adenosine alkylated at the N-1 position by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.'}
+COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organosilanol in which silicon is bonded to a single hydroxy function and to three 3,4-dimethoxybenzene groups. It derives from a hydride of a silanol.'}"
+CN(C)CCN1C(=O)c2c(c3cccn3c3c2cnn3-c2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrrolo[2,3-b]indole substituted by a methyl group at position 6, a hydroxy group at position 20 and a dimethylamino group at position 3. It is a metabolite of the histamine N-methyltransferase. It has a role as a marine xenobiotic metabolite. It is a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an amino acid amide.'}"
+O=C(CCl)N1CCN(c2ccccn2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary amino compound and an organochlorine compound.'}"
+CC(C)(Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)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 2-bromo-3-methybutan-2-yl group, while a hydrogen attached to the other nitrogen is replaced by a 3-methylbutyl 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 bromobenzenes and an organobromine compound.'}"
+Cc1c(N)c(=O)oc2cc3occc(=O)c3cc12,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 an amino group at position 3 and an oxo group at position 5. It is a delta-lactone and a monocarboxylic acid.'}"
+COc1cc(OC)c2c(c1)OC(=O)C(C(C)=O)C2,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 carbon attached to both the nitrogen and an oxygen atom). It has a role as an antibacterial agent and a fungal metabolite. It is a cyclic ketone, an aromatic ether, a ketone hydrate and a beta-diketone.'}"
+CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CI)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a benzyl ether that is the bis(methoxycarbonyl) ester of 2-(methoxycarbonyl)-5-oxo-2,5-dihydro-1,4-benzodioxine-1-carboxylic acid. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a benzyl ether, an oxime O-ether, an oxo dicarboxylic acid and a benzodioxine.'}"
+Nc1ncc2c(ncn2CCO)n1,CI,0,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine.'}"
+Nc1ncnc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O,CI,0,{'generated_text': 'The molecule is a hydrate that is the dihydrate form of anhydrous dantrolene sodium. It has a role as a chelator and an antidote. It contains a dantrolene sodium (anhydrous).'}
+CSC1=[S+][Ni-4]234([S+]=C(SC)[N-][N+]2=Cc2c5ccccc5cc[n+]23)[N+](=Cc2cc3ccccc3c[n+]24)[N-]1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).'}
+O=C(Nc1ccn(C2CCC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is an antiemetic used (as its hydrochloride salt) 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 a member of pyrazoles, a member of ureas, a member of phenols, an aromatic ether and a tertiary amino compound. It is a conjugate base of a nintedanib(1+).'}"
+CCCCCCCCCCCCCCCc1nc(C)c[nH]1,CI,0,{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a methyl group at position 2. It has a role as a plant metabolite.'}
+Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1.[LiH],CM,1,{'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.'}
+CCCCOC(=O)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O,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.'}"
+OC(CBr)C(O)C(O)C(O)CBr,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation between 3-bromo-2,2-dimethylcyclopropanecarboxylic acid and ethanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an organobromine compound, an organophosphate insecticide and a cyclopropanecarboxylate ester. It derives from a 3-bromo-2,2-dimethylcyclopropanecarboxylic acid.'}"
+CC1=C[P+](Cc2ccccc2)(c2ccccc2)CC1.[I-],CI,0,"{'generated_text': 'The molecule is a phosphorus ion that is the conjugate acid of iodosine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of an iodosine.'}"
+CC(C)(C)C1CCC(O)(c2ccccc2)CC1.CC(C)(C)C1CCC(O)(c2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has a role as an antinematodal drug, a plant metabolite and an antileishmanial agent. It is a p-menthane monoterpenoid, an organic peroxide and an organic heterobicyclic compound.'}"
+CC1=CCP(=O)(c2ccccc2)C1.CC1=CP(=O)(c2ccccc2)CC1,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-(p-tolyl)ethyl group.'}
+O=c1n(-c2ccccc2)c(=O)n2n1C1CC3c4ccccc4C1C2C31CC1,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 cyclopropyl groups at positions 1, 3 and 4, respectively. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of cyclopentanes and a tertiary amino compound.'}"
+O=C1CN2C=CC=CC2=NN1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and hydroxylamine. The parent of the class of benzotriazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+Cl.O=C1CN2Cc3cc(N4CCOCC4)ccc3NC2=N1,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.'}
+C=CCCCN1C(=O)CCCC1=O,CI,0,"{'generated_text': 'The molecule is a isoquinoline that is 1,2-oxazol-3(2H)-one substituted by an allyl group at position 2. It has a role as a metabolite. It is a member of isoquinolines and a N-alkylpyrrolidine.'}"
+C[Si](C)(C)C(Br)=CCCN1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is 1-(4-bromo-2-chlorobenzoyl)pyrrolidin-2-one in which the nitrogen is substituted by a 3-bromo-4-chloro-5-oxohexa-1,3-dien-1-yl 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, an organobromine compound, a member of monochlorobenzenes and a tertiary carboxamide.'}"
+CC1(C)OCCC1[Si](C)(C)C,CI,0,{'generated_text': 'The molecule is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.'}
+COC(=O)C(C=O)=CSc1ccccc1,CI,0,{'generated_text': 'The molecule is a 2-oxo aldehyde that is pyruvaldehyde in which the hydroxy group has been oxidised to the corresponding ketone. It is a 2-oxo aldehyde and a methyl ester.'}
+CCCCCC1CCCC2N=C(CCCCC3OCCO3)CCC12,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-(4-butyl-1,3-oxazol-2-yl)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and a tertiary amino compound.'}"
+O=C1CCCC(=O)N1CCc1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a pyrrolidine alkaloid that is pyrrolidine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyrrolidine alkaloid.'}"
+CC(=O)CNC(=O)OC(C)(C)C,CI,0,{'generated_text': 'The molecule is a glycine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a glycine derivative and a carbamate ester.'}
+COC=Cc1cc2c(cc1C(OC)OC)OCO2,CI,0,"{'generated_text': 'The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol in which the hydroxy group is substituted by methoxy. It is an epoxide, a lactol and an olefinic compound.'}"
+CC(=O)Nc1n[n+]([O-])c2cc(C)ccc2[n+]1[O-],CI,0,{'generated_text': 'The molecule is an N-nitro compound that is N-acetyl-4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by nitro groups. It has a role as a carcinogenic agent. It is a N-acyl-4-nitroaniline and a member of N-acetyl-nitro compounds.'}
+CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.[NaH],CI,0,"{'generated_text': 'The molecule is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine.'}"
+COC(c1cccc(C(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 fluoroalkane 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 fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.'}"
+CN(C)CCSc1cccc(-c2cc(-c3cccc(SCCN(C)C)c3)ncn2)c1,CM,1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[c]isochromene substituted by methyl groups at positions 6 and 9, a methylidene group at position 2, a hydroxy group at position 8 and a dimethylamino group at position 1. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a tertiary amino compound and an amino acid amide.'}"
+C[N+](C)(C)CCOP(=O)(O)OP(O)(=[OH+])OCC1CCC(n2ccc(=N)[nH]c2=O)O1.[LiH],CA,1,{'generated_text': 'The molecule is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride.'}
+N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as a phosphodiesterase IV inhibitor and a EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It contains a dantrolene sodium (anhydrous).'}
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccnc3Nc3cccc(Cl)c3)cc2)n1,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-dimethylphenyl)sulfonyl and 2,6-dichlorophenyl 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 dicarboxylic acid diamide, a sulfonamide and a dichlorobenzene.'}"
+Cl.Cn1c2ccccc2c(=O)c2c([N+](=O)[O-])ccc(NCCN)c21,CI,0,{'generated_text': 'The molecule is a quinoline N-oxide carrying a chloro substituent at position 4. It has a role as a bacterial metabolite. It is a C-nitro compound and a quinoline N-oxide.'}
+CC(=O)OC1CC2CCCC2C2C(=O)OC(=O)C12,CM,1,{'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(C)(C)C1CCC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohexanone substituted at N-1 by a 3-(tert-butylcarbamoyl)bicyclo[2.2.2]oct-1-yl group and at C-4 by a 4-(tert-butylcarbamoyl)butanoyl group. It has a role as a TRPV channel blocker. It is a member of cyclohexanones, a cyclic ketone and a tertiary carboxamide.'}"
+O=C(CCCl)Nc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-amino-1-chloro-3-methylpentan-2-ol. It is a monocarboxylic acid amide, a member of monochlorobenzenes and a member of phenylureas. It derives from a p-chloromandelic acid.'}"
+Cc1cc(NC(=O)Nc2ccc(N=Nc3cc(S(=O)(O)=[OH+])c4cccc(S(=O)(O)=[OH+])c4c3)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(O)=[OH+])c2c1.[GaH3],CI,0,{'generated_text': 'The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).'}
+O=C1CP([O-])([O-])=[O+][Ga-3]23([O+]=P([O-])([O-])CC(=O)[OH+]2)([O+]=P([O-])([O-])CC(=O)[OH+]3)[OH+]1,CI,0,"{'generated_text': 'The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and phoisphate groups of phosphinomethylisomalic acid; major species at pH 7.3. It is an organophosphate oxoanion and a phosphinomethylisomalic acid anion. It is a conjugate base of a phosphinomethylisomalic acid.'}"
+CC1=C(O)C(=O)c2cn(C)cc2C1=O,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.'}"
+CC1(C(=O)O)CCCC2(C)C1CCC1(C)c3cocc3CCC12,CI,0,"{'generated_text': 'The molecule is a methyl ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(hydroxymethyl)-4-methylpent-3-en-1-yl group. It is a methyl ketone and a carbobicyclic compound.'}"
+Cc1ccc(NC(=O)C(=O)C2C(=N)NN(c3ccccc3)C2=O)cc1C,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-isopropylidenehydrazino, and ethoxycarbonyl 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 ethyl ester and a pyrazolopyridine.'}"
+Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C(C(=O)c1ccccc1)c1ccccc1,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.'}"
+CCCN(CCC)C(=O)C(=O)c1c(N)[nH]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.'}
+N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccccc1,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-isoquinolin-4-yl, and oxo groups, respectively. It is a pyrazolopyridine and a member of isoquinolines.'}"
+CC(=O)CC(=O)CCCC(=O)Nc1ccc(Cl)cc1C,CI,0,"{'generated_text': 'The molecule is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid.'}"
+CN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the monomethyl ester of (1,2-dimethylhydrazino)acetic acid. 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 antifungal agrochemical. It is a member of thioureas, a dithiocarbamic ester and a tertiary amino compound. It derives from a dimethylhydrazinoacetic acid.'}"
+CN(C)c1nc(=Nc2ccc3ccccc3c2)ss1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of thiocyclam and hydrogen chloride. 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 contains a thiocyclam(1+).'}"
+COC(=O)c1sc(=NC(=S)N2CCCCC2)sc1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a [2-(carboxymethyl)-2,5-dioxo-1,2,3,4-tetrahydropyrimidin-4-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, an antioxidant, a neuroprotective agent, an antineoplastic agent, a hepatoprotective agent, an antioxidant, a neuroprotective agent and a chelator. It is a methyl ester, a member of pyridines, a sulfone, a member of pyridines and a methyl ester.'}"
+CN=c1ssc(=NC(SC)=[N+](C)C)n1C.[O-][Cl+3]([O-])([O-])O,CI,0,"{'generated_text': 'The molecule is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-hydroxyethyl)diazenyl]-2,7-dimethyl-1,3-dihydro-2H-1,4-benzothiazol-3-ium. It has a role as a fluorochrome. It contains a 1,3-dimethyl-2-[(2-hydroxyethyl)diazenyl]-2,7-dihydro-2H-1,4-benzothiazol-3-ium.'}"
+CN(C)c1nc(N(C)CCc2ccccn2)[s+]s1.I.[I-],CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is N-methyl-2-imidazole carrying a pyridin-3-yl substituent at position 4. It has a role as an antiprotozoal drug, an antibacterial drug, an antiparasitic agent, an antitrichomonal drug and a prodrug. It is a member of imidazoles, a tertiary amino compound and an organic iodide salt. It contains a pyridin-3-yl group.'}"
+O=C1c2ccccc2C(=O)C12CCc1ccccc12,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 oxo group at position 2. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.'}"
+Cc1ccc(NC(=O)CC2SC(=N)NC2=O)cc1C,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 4 and a 1-thienyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a member of thiophenes and a member of pyrimidines.'}
+O=C1C(=O)N(c2ccc(Cl)c(Cl)c2)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 enamide.""}"
+O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-(2,2-dichlorophenyl)isoquinoline-3-carboxylic acid with the amino group of benzylamine. It is a member of isoquinolines, a monocarboxylic acid amide, a dichlorobenzene and a N-acyl-gamma-amino acid.'}"
+O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(Cl)c1,CI,0,"{'generated_text': ""The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2-chlorophenyl)-4-methoxy[1,1'-biphenyl]-3-carboxylic acid with the amino group of 1,3-benzodioxole. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzodioxoles, a monocarboxylic acid amide, an aromatic ether, a member of monochlorobenzenes and a tertiary carboxamide.""}"
+Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)Cc1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-cyclohexyl-2-methylpiperidine-4-carboxylic acid with the amino group of 2-amino-1-(2-methylphenyl)cyclohexan-1-one. It has a role as an antifungal agrochemical. It is a member of piperidines, a tertiary carboxamide, an aromatic amide and a monocarboxylic acid amide.'}"
+CC(C)c1ccccc1NC(=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 has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a member of piperidines and an aromatic ketone.'}"
+Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=O)NN)C2=O)c1,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-dioxo-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 organic heterotetracyclic compound.'}"
+NNC(=O)NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2s1,CI,0,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy groups of malonic acid with the hydrino groups of two molar equivalents of N-methylbenzenecarbothiohydrazide It has a role as an antineoplastic agent and an apoptosis inducer. It is a carbohydrazide and a thiocarbonyl compound. It derives from a malonic acid.'}
+CCOC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is ethyl 1H-benzimidazol-2-ylcarbamate substituted by a propionyl group at position 5. It has a role as a herbicide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester, a benzimidazolylcarbamate ester and an ethyl ester.'}"
+CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an ethoxycarbonyl group at position 4 and a propanoyl group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, an organobromine compound, a diester and an aromatic ether.'}"
+Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCC2,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is pyrrolo[1,2-a]pyrazine-1,4-dione substituted at positions 3 and 6 by trichloromethyl 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 carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyrrolopyrazine, a member of trichlorobenzenes, a tertiary amino compound and an organochlorine compound.'}"
+CN(C)CCn1cnc2ncccc2c1=O,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that consists of ethane having two nitrogens at the 1- and 6-positions. It has a role as a metabolite. It is a saturated organic heteromonocyclic parent, an azabicycloalkane and a member of piperidines. It derives from a hydride of an ethane.'}"
+Cn1c(=N)[nH]c2c3ccc(O)nc3ccc21,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 hydroxy groups, respectively. 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, a delta-lactam and a tertiary alcohol.'}"
+[N-]=[N+]=NC1=CCCCCC(=O)C1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine.'}"
+CC1OC=CC(=O)C1O,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is 1-phenylethanone substituted by a hydroxy group at position 3. It has a role as a Maillard reaction product. It is a cyclic ketone and an aromatic ether.'}
+COC1CC2(C[Si](C)(C)C)OC(=O)OC2C(C)O1,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.'}
+CC1(C)OCC(C2OC3OC(C)(C)OC3C2=O)O1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 2,4-dimethyl-1,3-oxazol-5-yl group at position 2 and two methyl groups at position 4. It is a lactone isolated from the African rainforest shrub Tabernanthe emarginata. It has a role as a metabolite. It is a dioxolane, a cyclic ketone and a cyclic ether.'}"
+COC1OC2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2C(OCc2ccccc2)C1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-methoxyphenyl group. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, 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 a dicarboximide, an aromatic ether, a member of benzamides and a member of morpholines.'}"
+COC1OC2=CCC3C(=O)NC(=O)C3C2C(OCc2ccccc2)C1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is has been substituted at positions 2, 3, and 5 by cyclohexoxyphenyl, morpholin-4-yl, and methyl groups, respectively. The lactam arising by the formal condensation of the carboxy group of trans-isoeugenol with the benzazepine nitrogen of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanimidoyl groups, respectively. It is a C-glycosyl compound, a member of morpholines, a dicarboximide and a member of morpholines.'}"
+O=[N+]([O-])c1ccc2c(c1)OCCOCCOc1ccc([N+](=O)[O-])cc1OCCOCCO2,CI,0,{'generated_text': 'The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of 5-(nitrooxy)-1-(2-methoxyethoxy)-2-methyl-4-(morpholin-4-yl)-3-nitropropan-1-ol. It is a phosphocholine P-glycoside and a benzoate ester.'}
+CC(=O)OC1CCC2OOC1O2,CI,0,{'generated_text': 'The molecule is a butan-4-olide that is gamma-butyrolactone substituted by an acetoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.'}
+N#CC1(N2CCCC2)CCC2(CC1)OCCO2,CI,0,"{'generated_text': 'The molecule is a tertiary amine that consists of N,N-diethyl-1,3,5-triazine bearing a hydroxymethyl substituent at position 1 and a 2-(2-hydroxyethyl)-3-methoxypropyl substituent at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary amine and a member of guanidines.'}"
+C=CCCCC(C#N)(c1ccccc1)N(C)C,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is p-[(1-methylpent-3-en-1-yl)amino]butane-1,3-diamine in which the methyl group has been replaced by a cyano group. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a tertiary amine and a nitrile.'}"
+C=CCCCC(C#N)(c1ccccc1)N1CCCC1,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.'}"
+CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)Sc2ccccc2N1,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 2-oxo-6-sulfanylheptanoic acid in which the hydrogen attached to the sulfanyl group is replaced by a 3-(trifluoromethyl)phenyl group. It is an oxo monocarboxylic acid, an organofluorine compound, a member of pyrroles and an aryl sulfide.'}"
+Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=Nc3cccc4c(O)nnc(O)c34)C2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a pyrrolo[1,2-a]pyridine.'}"
+CCOc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=NN)C1=O,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 ethoxycarbonyl, oxo, and 1-naphthyl groups, respectively. A pro-herbicide (by hydrolysis of the ethyl carbonate group to afford the corresponding 2-hydroxypyrazole), it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as a proherbicide, an agrochemical, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a pyrazolopyridine, a member of naphthalenes, a biaryl, an enol and a pyrazolopyridine.'}"
+O=C(Cc1nc2ccccc2o1)C(=O)Nc1cccc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1,3-dihydro-2H-pyran-4-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrans and a secondary carboxamide.'}"
+O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.'}"
+Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NN)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole-1-carboxamide which is substituted at positions 3, 4, and 5 by cyclohexyl, p-sulfanylphenyl, and (2-oxocyclohexyl)nitrilo groups, respectively. It is a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of cyclohexanones, a primary carboxamide and an olefinic compound.'}"
+COc1ccc2nc(NC(=O)C(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the free base form of dalcofenac. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a dalcofenac.'}
+CCc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3o2)C(=NNC(=S)NN)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted at positions 1, 3, and 5 by ethyl, cyclohexyl, and p-tolyl groups, respectively. 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 pyrazolopyrimidine, a thioester and a member of cyclopropanes.'}"
+Cc1cc(Cl)ccc1Nc1nc2c(s1)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-one which is substituted at position 2 by a p-chlorophenyl group and at position 5 by a methyl group. It is a thienopyridine, a member of monochlorobenzenes and a tertiary amino compound.'}"
+NNC(=O)NN=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C(=O)C1c1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is phenylbutazone which is substituted by chlorines at positions 2 and 6, and by a carboxymethyl group at position 5. A powerful and selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzamides, a hydroxamic acid and a cyclic ketone.'}"
+Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=NNC(=O)c3ccccc3O)C2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine-3,12-dione bearing two additional ethyl substituents at positions 4 and 5. It is a pyrrolopyridine and a ring assembly.'}"
+COc1ccc(C=c2sc3n(c2=O)NC(c2ccc(Cl)cc2)NN=3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a 1-(p-chlorophenyl)ethyl group. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is a member of quinolines, an aromatic ether, a monomethoxybenzene, a member of monochlorobenzenes and a phenylsulfide fungicide.'}"
+NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3c([nH]2)C(=O)c2ccccc2C3=O)cc1)c1nc2c([nH]1)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole anion that is the conjuagte base of formononetin, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin.'}"
+COC(=O)C1Cc2c([nH]c3ccccc23)C=N1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.'}"
+O=S(=O)(C=CCS(=O)(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfone compound having a methylsulfone group at the 3-position. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is a sulfone and an olefinic compound.'}"
+COC1(OC)CCC2(C)OC(c3ccccc3)C1O2,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 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 1-benzofurans, a gamma-lactone, a member of phenols and an aromatic ether.'}"
+O=S(=O)(C1=CC(S(=O)(=O)c2ccccc2)CN(Cc2ccccc2)C1c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a [2-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 2. It is a sulfone, a member of pyridines and an arenesulfonic acid.'}"
+O=S(=O)(c1ccccc1)C1CN2OC1(S(=O)(=O)c1ccccc1)CC2c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole 1,1-dioxide substituted at positions 2 and 5 by 4-bromophenyl and 3-(m-bromophenyl)-2-sulfonyl groups respectively. It is a member of 1,3-benzoxazoles, an organobromine compound, an sulfonamide and a tertiary carboxamide.'}"
+CC#CCC(OC(C)=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a but-3-yn-1-yl group at position 2 and by a pentyl group at position 5. It is a member of oxanes and an acetylenic compound.'}
+COC(=O)C1CSC(=S)N1C(=O)CC1CC=CCC1CC(=O)Sc1ccccc1,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-(methoxycarbonyl)phenyl group at position 5. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has a role as an antineoplastic agent, a tubulin modulator, a microtubule-destabilising agent, an apoptosis inducer and a microtubule-destabilising agent. It is a member of thiazolidines, a methyl ester and a thiazolidinone.'}"
+c1ccc2c(c1)nc1n2CSC1,CI,0,{'generated_text': 'The molecule is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.'}
+Clc1ccc(C2SCc3nc4ccccc4n32)cc1,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 monochlorobenzenes, a tertiary amino compound and an organic sulfide. It derives from a ticlopidine.'}"
+O=S1Cc2ccccc2CS1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole in which the only substituent is a methylsulfanyl group at position 5. It is a member of 1,3-thiazoles and a sulfone.'}"
+Cc1ccc(S(=O)OCc2c(C)c(C)c(COS(=O)c3ccc(C)cc3)c(C)c2C)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is 1-benzothiophene-2-sulfone in which both of the hydrogens at position 3 have been replaced by methyl groups. It has a role as a metabolite. It is a sulfone and a sulfone. It derives from a hydride of a 1-benzothiophene.'}
+O=S(O)c1cc(Cl)cc(Cl)c1OCc1ccccc1.[NaH],CI,0,"{'generated_text': 'The molecule is the sodium salt of tetrachloro[bis(1H-indol-3-yl)methyl]methanethioether. 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 contains a tetrachloro[bis(1H-indol-3-yl)methyl]methanethioether(1-).'}"
+Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two methyl groups. It is a sulfonamide and a sulfonamide.'}
+OCC(O)C(O)C(O)c1nnn[nH]1,CI,0,{'generated_text': 'The molecule is a hydrate that is the tetrahydrate form of sodium glyoxylic acid. It has a role as a chelator and an antidote. It contains a sodium glyoxylate.'}
+C=CCC(C)C(=O)CP1(=O)OC(C)CCN1C(C)(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 2-methylbut-3-en-2-yl group at the nitrogen atom and a pent-1-en-1-yl group at position 5. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipine. It has a role as a fungal metabolite and a Penicillium metabolite. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}"
+COc1cc2c(cc1OC)-c1c3cc(O)ccc3nn[n+]1CC2.[Cl-],CI,0,"{'generated_text': 'The molecule is an 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+).'}"
+CC12CCC(=NNC(N)=O)C3C1CCCC32,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopentanols that is cyclopentane in which the methylene hydrogens at position 1 have been replaced by an N-methylindol-5-yl group. It has a role as a metabolite. It is a cyclopentanol and a member of indoles.'}
+CC12CCC(=O)CC1CCC(O)C2Br,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.'}"
+CC1=CC(=O)CC2(C)CCC3CC12OC3(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone and a ketoaldehyde. It has a role as an antihypertensive agent, a sedative, a serotonergic agonist and a vasodilator agent.'}"
+CCC(=O)C12OC3OC(C)(C)OC3C1OC(C)(C)O2,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 ethyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.'}"
+COc1ccc(C(c2ccc3cccnc3c2O)c2ccc3cccnc3c2O)cc1,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 ether. It derives from a hydride of a tetralin.'}"
+Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazolidine-2,4-dione that is 1,3-oxazolidin-2-one which is substituted at positions 1, 2, and 5 by cyclohexyl, p-nitrophenyl, and methylamino groups, respectively. It is an anticonvulsant used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent. It is a member of 1,3-oxazoles and a C-nitro compound.'}"
+CC(=O)Nc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1,CI,0,"{'generated_text': 'The molecule is a quinolone that is the amide obtained from formal condensation of the carboxy group of 4-(acetylamino)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid. It is a member of 1,2,3,4-tetrahydroquinolines, a monocarboxylic acid amide, a quinolone and a N-acylpiperidine.'}"
+COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(2-methoxyethoxy)-4-(4-nitrophenyl)furan-2-carboxylic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a furopyridine, a C-nitro compound, a member of morpholines, a monocarboxylic acid amide and an aromatic ether.'}"
+O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of p-[(5-nitrothiophene-2-yl)methyl]cyclohexanecarboxylic acid with the amino group of 2-aminopyridine. 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 pyridinecarboxamide, a member of thiophenes and a monocarboxylic acid amide.'}"
+COc1ccccc1C=C(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1,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 ether.'}"
+COc1ccc(C(=O)C(C(=O)C(=O)Nc2nccs2)c2ccc(OC)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.'}
+CCCCCCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(S)n1,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 fungicide of the profungicide pyrazolynate. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is a pyrazole and an organosulfur compound.'}"
+Cc1cccc(C)c1NC(=O)CCCC(=O)C(C#N)c1ccccc1,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-cyanophenyl group while a second hydrogen is replaced by a 4-methylcyclohexyl group. It is a nitrile and a member of benzenes. It derives from an acetonitrile.'}
+CC1=C(c2cc(C(=O)Nc3nccs3)nc(NC#N)n2)Sc2ccccc2N1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a (4-methylpiperazin-1-yl)sulfanyl group. It is a member of benzothiazoles, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine.'}"
+COC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)C(O)C2)C(=O)C=C(NC1OC(C)C(OC)C(O)C1OC)C4=O,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted by methyl groups at positions 1, 3, 8, and 10 and by methoxycarbonyl groups at positions 2 and 18. It is an oxaspiro compound, a polyphenol, an aromatic ether and a cyclic ketone.'}"
+COC(OC)C(C)C(O)C(C)(O)C1OC(C)(C)OC(C(C)C=C(C)C)C1C,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a methoxy group at position 2 and a 2-methyl-1-(propan-2-yl)propyl group at position 5. It is an epoxide and an ether.'}
+COc1ccc(CCNCc2cccc(OC)c2OC)cc1OC,CI,0,"{'generated_text': 'The molecule is a monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a secondary amino compound.'}"
+O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(trifluoromethyl)pyridin-2-yl-2-[(5-chloro-3-trifluoromethyl)sulfanyl]oxyphenyl)(5,6-dinitrofuran-2-yl)methanamine with the amino group of morpholine. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of morpholines, a member of pyridines, a monocarboxylic acid amide, an organofluorine compound, a tertiary amino compound, a member of monochlorobenzenes and an aromatic amine.'}"
+Cc1ccc(NC(=O)NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-(2-nitrophenyl)-4-hydroxypyrrolidin-2-one in which the hydroxy and nitro groups at positions 4 and 5 are respectively carrying a chloro and a p-nitrophenyl substituents. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a member of pyrrolidin-2-ones, a C-nitro compound, a member of phenols and an organochlorine compound.'}"
+CC1=CCCC2(C)OC2CC2(C)CC(=O)C(=C(C)C)C2CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane-1,3-dione substituted by a 1-methylbut-3-en-2-yl group at position 4 and a prop-1-en-2-yl group at position 5. It has a role as a plant metabolite. It is a member of cyclopentanes and a cyclic ketone.'}"
+CCOC(=O)C1C2CCCCC23C(Cl)(Cl)C32CC1(C(=O)OCC)CCC(=O)O2,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monoethyl ester of ethyl 2-(2,4,6-trichlorophenyl)ethyl ester. It is a dicarboxylic acid monoester, an ethyl ester and a trichlorobenzene.'}"
+CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2O)C14,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is calcein in which the hydrogen at position 25 is replaced by a N-ethyl-4-[(1-methylpiperidin-4-yl)methyl]amino moiety. It has a role as a fluorochrome. It is an organic heteropentacyclic compound, a cyclic ketone, a polyphenol, an aromatic ether and a tertiary amino compound. It derives from a calcein.'}"
+CCN1CC2(COC)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 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 heterohexacyclic compound, a member of phenols, an ether, an organonitrogen heterocyclic compound, a cyclic ether, a gamma-lactone and an oxacycle.'}"
+CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,CI,0,"{'generated_text': ""The molecule is an organic heterohexacyclic 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-(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dione. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and a plant metabolite. It is an organic heterohexacyclic compound, a cyclic ketone, an ether, a cyclic ketone and a bridged compound.""}"
+CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic 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 heterohexacyclic compound, a member of phenols, an ether, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an oxacycle.'}"
+COc1ccc2c3c(c(C(=O)c4ccccc4)oc13)CCC2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 9H-xanthen-9-one substituted by a hydroxy group at position 1 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polycyclic heteroarene and an organic heterotricyclic compound.'}"
+O=C1CCC2COc3ccc(O)c1c32,CI,0,{'generated_text': 'The molecule is a hydroxyisoflavan that is isoflavan substituted by a hydroxy group at position 2. It derives from an isoflavan.'}
+COc1ccc2c3c(coc13)C(CCC(=O)O)CC2,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 carboxymethyl group at position 2, a hydroxy group at position 8 and a methoxy group at position 10. Isolated from the culture broth of the fungus Penicillium citrinum, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an oxaspiro compound, a cyclic ketone, an ether and a delta-lactone.'}"
+CC(C)(C)c1cc(O)c2c(c1O)C(=O)CCC2,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.'}"
+COc1ccc2oc(C(=O)O)c3c2c1CCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a methoxy group at position 3 and a methyl group at position 2. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a gamma-lactone.'}"
+O=C1CCC2CCc3cccc4oc1c2c34,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.'}"
+CCc1oc2ccc(OC)c3ccccc1c23,CI,0,"{'generated_text': 'The molecule is an epoxide across the 2,3-double bond of (6aS)-2,6,11-trimethyldodecahydrodibenzo[a,d]cycloheptene. It has a role as a human xenobiotic metabolite. It is an epoxide and an organic heterotricyclic compound. It derives from a (6aS)-2,6,11-trimethyldodecahydrodibenzo[a,d][7]annulene.'}"
+COc1ccc(O)c2c(=O)ccccc12,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 4 and a methyl group at position 6. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a member of phenols and an aromatic ether.'}"
+CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC,CI,0,{'generated_text': 'The molecule is an N-acylcholine obtained by formal condensation of the carboxy group of stearic acid with the amino group of choline. It has a role as a cholinergic drug. It derives from an octadecanoic acid.'}
+COc1ccc2oc3c4c2c1CCC4CCC3=O,CI,0,"{'generated_text': 'The molecule is a steroid that is 17-oxoestra-1,3,5(10)-triene substituted by a methoxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an aromatic ether and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an estrane.'}"
+COc1ccc2c3c(c(C(=O)O)oc13)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.'}"
+CCOC(=O)c1oc2ccc(OC)c3c2c1CCC3,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-4-[(6-methoxy-1-methyl-2H-pyran-3-yl)oxy]phenylpropanoic acid with ethanol. It is an ethyl ester, an aromatic ether, a member of pyrans and a bridged compound.'}"
+O=C(O)c1oc2cccc3c2c1CCC3,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-cyclopropylbenzaldehyde 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 cyclopropanes, a cyclic acetal and an epoxide.'}"
+CCOC(=O)c1oc2c(OC)ccc3c2c1CCC3,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-4-[(6-methoxy-1-methyl-2H-pyran-3-yl)oxy]phenylpropanoic acid with ethanol. It is an ethyl ester, an aromatic ether, a member of pyrans and a bridged compound.'}"
+CC(=O)c1cc([N+](=O)[O-])ccc1OCC(=O)O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound and an aromatic ketone.'}"
+Brc1cnc2nsnc2c1,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.'}"
+O=C1C2=C(C(c3ccccc3)=C1c1ccccc1)c1ccccc1C1(c3ccccc3)C2=C(O)C(c2ccccc2)=C1c1ccccc1,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 and an enol.'}"
+O=C1C(Br)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles carrying bromo and phenyl substituents at positions 3 and 4 respectively. It has a role as a muscarinic antagonist. It is a member of pyrroles, a member of bromobenzenes and a member of benzenes.'}"
+COC(=O)c1c(NC(=O)C(C)C)n[nH]c1NC(=O)C(C)C,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of isobutyric acid with methanol. It is a methyl ester and a member of ureas. It derives from an isobutyric acid.'}
+c1ccc(SC(Sc2ccccc2)=C2CCC2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylpiperidine. It is an organic disulfide and a member of piperidines.'}
+Cc1ccc(SC(CCC(Sc2ccc(C)cc2)Sc2ccc(C)cc2)Sc2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organosulfur compound that is a modified acyl thioester of sulfane. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an organosulfur compound and a member of thioester(s).'}
+CC1(C)CCC(Sc2ccccc2)O1,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 propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.'}"
+C[Si](C)(C)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1,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.'}
+COC(=O)C1=CC2C=CC(C1C(=O)OC)C1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C21OC,CI,0,"{'generated_text': 'The molecule is a organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzoxazine which is substituted by a methyl group at position 6, a methoxycarbonyl group at position 3, an oxo group at position 5, and a m-(methoxycarbonyl)phenyl group at position 2. It is an aromatic ether, a methyl ester, a member of benzoxanes, an enol ether, an enol and an organic heterobicyclic compound.'}"
+COC(=O)C1=C(C(=O)OC)C2C=CC1C1C(Cl)=C(Cl)C21,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic 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 dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.'}"
+O=C1c2ccccc2C2(Br)C(=O)c3ccccc3C12,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrabromobenzene. It derives from a phthalic anhydride.'}"
+N#Cc1c(N)oc2cc3c(C#N)c(N)oc3cc12,CI,0,"{'generated_text': 'The molecule is a cyclic adrenergic compound that is 3,4-dihydro-2H-cyclopenta[d]azepin-2-one substituted at position 4 by a cyano group. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an antihypertensive agent. It is a cyclic adrenergic systemic drug, an acetylenic compound, a nitrile and an organic heterotricyclic compound.'}"
+CCOC(=O)c1[nH]c(COC(C)=O)c(CCCOC(C)=O)c1CCCOC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-1-one which is substituted at positions 2, 4, and 5 by ethoxycarbonyl, methyl, butanoyloxy, and (2-oxo-2H-pyran-4-yl)carbonyl groups, respectively (the R,R stereoisomer). It is an ethyl ester, an organic cation and a pyridazinone.'}"
+COC(=O)C(=NNc1ccccc1[N+](=O)[O-])C(=O)OC,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is methyl 1H-pyrazole-4-carboxylate substituted by a nitro group at position 5. It is a carboxylic ester, a C-nitro compound and a methyl ester.'}"
+N#Cc1cnsc1,CI,0,"{'generated_text': 'The molecule is an aminoimidazole that is 1H-imidazole which is substituted by an amino group at position 4. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is an aminoimidazole, a nitrile and a primary amino compound.'}"
+CC(C)=CCCC(C)=CCCC1(C)C=Cc2c(c3ccccc3oc2=O)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a 2,6,6-trimethyltrideca-1,3,5-trien-1-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 and a delta-lactone.'}"
+CCOC(=O)CNC(SC)=C(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides obtained by formal condensation of the carboxy group of acetic acid with the amino group of 2-amino-1-(2-cyanoethyl)-2,4-dimethylamine. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It is a member of acetamides, a nitrile, an amino acid amide and a beta-amino acid.'}"
+C=CCN1C(=O)C(=O)N(CC=C)C(=O)C1=O,CI,0,{'generated_text': 'The molecule is a pyridone that is uracil with a methyl group at position 6 and an oxo group at position 7. It has a role as a metabolite. It is a pyridone and a methyl ester. It derives from a uracil.'}
+N#CC(C#N)=C1NC(=O)CC(=O)N1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a nitrile, a member of triazoles and a member of pyridines. It derives from an acetonitrile.'}"
+CSc1nnc([C-](C#N)C#N)nn1.[Na+],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of thiocyclam. It has a role as an intravenous anaesthetic. It contains a thiocyclam(1-).'}
+Cc1ccc2c(c1)CNc1ccc(C)cc1CN2,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 heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.'}"
+Cc1nc2ccccc2c(=O)n1CC(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid.'}"
+CNc1ncnc2c1ncn2C1OC(CO)CC1F,CM,1,"{'generated_text': 'The molecule is a member of the class of 1,2,3,4-tetrahydroisoquinolines that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 2-fluoro-2-(hydroxymethyl)propyl group at position 8. It is a member of 1,2,3,4-tetrahydroisoquinolines, an organofluorine compound, a tertiary amino compound and a primary alcohol.'}"
+CC=CCC(C)C(O)C(NC)C(=O)O,CI,0,"{'generated_text': 'The molecule is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-carboxyethyl group at position 5. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite. It is a pyridone, a monocarboxylic acid and a secondary alcohol.'}"
+CCCCCCCCCCCCCCCCOC(=O)c1cc(O)cc(C(=O)OCCCCCCCCCCCCCCCC)c1,CI,0,{'generated_text': 'The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by hexadecanoic (palmitic) acid. It is a triglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.'}
+CCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(C=Cc2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[NaH],CI,0,"{'generated_text': 'The molecule is the sodium salt of alverine, resulting from the reaction of equimolar amounts of alvarine and sodium. It has a role as an antispasmodic drug. It is an organic sodium salt and an organoammonium salt. It contains an alverine(1-).'}"
+OC1C2C=CCC1CCC2,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon that is cyclohexene substituted by an ethoxy group at position 1 and a methyl group at position 3. It has a role as a metabolite. It is a cyclic hydrocarbon and a tetrahydrofurandione.'}
+Brc1ccccc1C1SCc2nc3ccccc3n21,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.'}"
+Fc1ccc(C2SCc3nc4ccccc4n32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-methylcyclohexyl group at position 5. It is a thienopyridine, an organofluorine compound and a member of cyclohexanols.'}"
+Brc1cccc(C2SCc3nc4ccccc4n32)c1,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.'}"
+Brc1ccc(C2SCc3nc4ccccc4n32)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a bromo substituent at the 2-position and a methyl substituent at the 10-position. It has a role as a bacterial metabolite and an antifungal agent. It is a member of phenothiazines and an organobromine compound. It derives from a hydride of a 10H-phenothiazine.'}
+Cc1cccc(C2SCc3nc4ccccc4n32)c1,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.'}"
+Clc1ccccc1C1SCc2nc3ccccc3n21,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.'}"
+Clc1cccc(C2SCc3nc4ccccc4n32)c1,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.'}"
+COc1cccc(C2SCc3nc4ccccc4n32)c1,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 methylpyridines and a tertiary amino compound. It derives from a ticlopidine.'}"
+Clc1ccc(C2SCc3nc4ccccc4n32)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a chloro 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 organochlorine compound. It derives from a ticlopidine.'}"
+Clc1cccc(C2SCc3nc4ccccc4n32)c1Cl,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a chloro 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 organochlorine compound. It derives from a ticlopidine.'}"
+Clc1cccc(Cl)c1C1SCc2nc3ccccc3n21,CA,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-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.'}"
+Fc1cccc(Cl)c1C1SCc2nc3ccccc3n21,CA,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-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.'}"
+Fc1cccc(C2SCc3nc4ccccc4n32)c1F,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a thienopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes.'}"
+Fc1ccc(C2SCc3nc4ccccc4n32)c(F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted at positions 2 and 4 by o-fluoro and methyl groups, respectively. It is a thienopyridine, an organofluorine compound and a thienopyridine.'}"
+Fc1ccc(F)c(C2SCc3nc4ccccc4n32)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted at positions 2 and 4 by o-fluoromethyl and methyl groups, respectively. It is a thienopyridine, an organofluorine compound, a secondary amino compound and a thienopyridine.'}"
+CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a synthetic carbamate ester, a tertiary carboxamide, a tetrahydrofuranol and a member of pyrroles. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a carbamate insecticide.'}"
+CC(=CC1C=C(C)C2CCC(C)C2C12OC(=O)C(C)=C2O)CCCc1ccoc1,CI,0,"{'generated_text': 'The molecule is an apo carotenoid monoterpenoid that is eugenol in which the hydroxy hydrogen has been replaced by a cyclohex-2-en-1-yl group. It has a role as a plant metabolite. It is an apo carotenoid monoterpenoid, a cyclic ether, a cyclic ketone and an enone.'}"
+COc1ccc(CC(=NO)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-bromo-1-(3-methoxyphenyl)propanoic acid with the amino group of 5-2-[3-(dimethylamino)propoxy]ethyl-2,6-dimethyl-4-oxo-1,2-oxazolidin-3-ylmethanamine. It is a siderophore isolated from the marine sponge Silidium sp.SS-1037 and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a siderophore, an antibacterial agent, a marine metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a hydroxamic acid, a member of isoxazoles, an aromatic ether and a tertiary amino compound.'}"
+CCOCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)CC3,CI,0,"{'generated_text': 'The molecule is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane.'}"
+COc1cc(C)c2c(c1)C=C1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 1,3-dihydro-2H-inden-1-one substituted by a 2-methoxy-2-oxoethyl group at position 6, a methyl group at position 3 and an isopropyl group at position 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a cyclic ketone, a member of indanones, an aromatic ketone and a monomethoxybenzene.'}"
+CC(=O)OC1CC2C(C)(C)CCCC2(C=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 2-[(8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]-2-hydroxypropanoic acid with acetic acid. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a member of phenols, an acetate ester, a cyclic ketone and a methyl ester. It derives from a 2-[(8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]-2-hydroxypropanoic acid.'}"
+CC(C)(C)c1cc(CCCCCCCC2(CCCCCCCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)OC(COCCOCCCCCC#N)C(COCCOCCCCCC#N)O2)cc(C(C)(C)C)c1,CI,0,{'generated_text': 'The molecule is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a cyano group at the other. A common crystallisation reagent. It is a polyether and a nitrile.'}
+COC(=O)c1ccccc1N(C(=O)c1ccccc1)c1ccccc1C,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 member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.'}"
+COC(=O)C(=O)C1(CCC(C)=O)c2ccccc2-c2ccccc21,CI,0,{'generated_text': 'The molecule is a methyl ester derived from cyclohexanecarboxylic acid. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanecarboxylic acid.'}
+NC(=O)C1C(=O)Oc2cccnc21,CI,0,"{'generated_text': 'The molecule is a 1,4-benzoxazine that is 1,3-oxazinane-2,4-dione substituted at position 5 by an oxo group. It has a role as a metabolite. It is a benzoxazine, a lactam and a lactam.'}"
+NC(=O)c1ncn(CCN2CCN(C(=O)NCCCCCCNC(=O)N3CCN(CCn4cnc(C(N)=O)c4N)CC3)CC2)c1N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is a 14-membered peptide consisting of a 3-[(5-nitro-2-furoyl)amino]hexanoyl moiety linked via an amide bond to the epsilon-amino function of lysyl-Lys. It is a potent antagonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C receptors (Ki = 27 nM). It has a role as a serotonergic antagonist and an antipsychotic agent. It is a member of pyrazines, a member of furans, a tertiary amino compound and a monocarboxylic acid amide.'}"
+CN(C)C(CN)CC1=C(CC(CN)N(C)C)CCC1,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-aminopropyl groups. It is a member of benzylamines, a tertiary amino compound and a primary amino compound. It is a conjugate base of a 3-aminopropyl-4-methylpentan-3-aminium.'}"
+OC(c1ccccc1)C1CC2C=CC1C2,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutoxy group. It has a role as a metabolite.'}
+C=CCP1(=O)OC(c2ccccc2)C(C)N1C(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-(dimethylamino)ethyl group. It is a member of phosphonic acids and a tertiary amino compound. It derives from a phosphonic acid.'}
+COC(=O)c1nn(C(=N)c2ccc(Cl)cc2)c2c1CCC2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)ethyl hydrogen methyl ester with methanol. It is a methyl ester and a dichlorobenzene. It derives from a 1-(2,4-dichlorophenyl)ethyl hydrogen methyl ester.'}"
+COC(=O)c1nn(C(=N)c2ccc(Cl)cc2)c2c1CCCCC2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)ethyl hydrogen methyl ester with methanol. It is a methyl ester and a dichlorobenzene. It derives from a 1-(2,4-dichlorophenyl)ethyl hydrogen methyl ester.'}"
+O=C(CC1=Nc2nnc(CCCCCCCc3nnc4n3C(=O)C(CC(=O)c3ccccc3)=N4)n2C1=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole obtained by the cyclisation of heme by the C-terminal end of which is a methyl group and the C-terminal nitrogen is acylated by a 4-carboxybutyl group. 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 a member of pyrroles, a member of cyclopropanes and a cyclic tetrapyrrole. It derives from a hemet.'}"
+O=S(=O)([O-])[OH+][Fe-2]12Oc3c(Cl)cc(Cl)cc3C=[N+]1[N-]C(c1ccncc1)=[O+]2,CI,0,{'generated_text': 'The molecule is a sulfonium compound that is a tetraation state analogue of sulfocyanine. It has a role as a dye. It is a sulfonium compound and an organic cation.'}
+BrN1C2c3ccccc3C1c1ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ether.'}"
+Cc1cc(C)c(S(=O)(=O)O)c(C)c1.c1ccc2c(c1)C1NC2c2ccccc21,CI,0,{'generated_text': 'The molecule is a sulfonic acid that is indole-2-sulfonic acid bearing a phenyl substituent at position 5. It has a role as a metabolite. It derives from an indole-2-sulfonic acid.'}
+Cc1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1,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.'}"
+Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(=O)O)c1C,CI,0,"{'generated_text': 'The molecule is a sesquiterpenoid that is 6,8-dihydro-4H-chromen-4-one substituted by a chloro group at position 5, a methyl group at position 6 and an oxo group at position 3. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a cyclic ketone, an organochlorine compound, an organic heterotricyclic compound and a member of phenols.'}"
+CCN(CC)CCSc1c2ccccc2nc2c(OC)ccc(OC)c12,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[2-(diethylamino)ethyl]sulfanyl-1,3-benzothiazol-2-amine. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is an organic disulfide, a member of benzothiazoles, an aromatic ether, a tertiary amino compound and a benzene fungicide.'}"
+COc1ccc(C(=O)O)c2c(=O)c3cccnc3[nH]c12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by a hydroxy group at position 7, oxo groups at positions 3 and 5 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 phenols and a cyclic ketone.'}"
+Cc1ccc(C2OC(COCc3ccc(Cl)cc3)C(OCc3ccc(Cl)cc3)C2O)cc1,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-hydroxy-4-chlorophenyl group at position 3 and a pentyl group at position 2. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, an antilipemic drug and an antilipemic drug. It is a member of 1-benzofurans, an aromatic ether and a member of monochlorobenzenes.'}"
+c1ccc(COCC2OC3c4ccccc4COC3C2OCc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a methyl group at position 3, a propan-2-ylidene group at position 2 and a dimethylpyran 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 pterocarpans and an aromatic ether.'}"
+CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)SCS3,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 heterocyclic compound and an ethyl ester. It derives from a benazolin.'}"
+O=C1OC(=O)C([Se]c2ccccc2)=C1[Se]c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cycloselenide that is 1,2-dihydro-1,2-benzothiazepine-5,13-dione substituted by a methylseleno group at position 4 and a phenyl group at position 1. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a cycloselenide and a member of 1,2-benzothiazoles.'}"
+Cl.c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12,CM,1,"{'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.'}"
+COC1=C(C(=O)OC(C)(C)C)C23CCCCC2(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 cyclodepsipeptide isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a cyclodepsipeptide, a dicarboxylic acid dianion and an acetate ester.'}"
+CC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is an acetate ester, a cyclopropanecarboxylate ester, an oxaspiro compound and a cyclopropanecarboxylate ester. It has a role as a plant metabolite.'}"
+O=C1C2c3[nH]c4ccccc4c3C3CCCC3C2C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,5,6,7-octahydro-4H-pyrrolo[2,3-b]quinoline which is substituted at position 2 by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydroindol-3-yl]phenyl group. It is a potent and selective inhibitor of cyclooxygenase 2 (COX2) and COX-2). It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a pyrroloquinoline, a member of cyclopropanes, an enone and an olefinic compound.'}"
+O=C1NC(=O)C2C1c1[nH]c3ccccc3c1C1CCCC12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a cyclopropyl substituent at position 2. It has a role as a plant metabolite. It is a member of cyclopropanes, a cyclic ketone and an organic heterotricyclic compound.'}"
+CC(=O)OC1CCC2C3CCC4=C(O)C(=O)C(C#N)CC4(C)C3CCC12C,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 cyclic ketone, a nitrile, an organic heterotetracyclic compound, a cyclic ether and a cyclic ketone.'}"
+CC12CCC(=O)C=C1CCC1C2CCC2(C)c3nn(-c4ccccc4)nc3CC12,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 3 by a 3-oxobutyl group. It has a role as an antidepressant. It is a cyclic ketone and an organic heterotetracyclic compound.'}"
+CSc1s[s+]c(SC)c1[O-],CI,0,"{'generated_text': 'The molecule is a thio-alkylpyrrolidine that is thio-N-methylpyrrolidinium which is substituted by a methyl group at position 2. It is a thio-alkylpyrrolidine, a thioester and a methyl sulfide.'}"
+COc1ccc2nc3ccccc3c(NCCCN(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+).'}
+CC1=NN(C(=O)c2ccccc2)C(C)C1N=Nc1ccccc1C(=O)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 carboxy and methyl groups, respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid.'}"
+Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccccc3)c2C)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 methyl groups. It is a member of pyrazines and an aromatic amine. It derives from an amiloride.'}
+Cc1ccc(C(=O)n2nc(C)c(N=Nc3ccccc3)c2C)cc1,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 methyl groups. It is a member of pyrazines and an aromatic amine. It derives from an amiloride.'}
+Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccccc3Cl)c2C)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 cyclohexyl 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 member of cyclohexanols and a cycloalkene. It derives from an amiloride.'}"
+Cc1cccc(N=Nc2c(C)nn(C(=O)c3ccc(O)cc3)c2C)c1,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-furyl, 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 pyrazolopyridine and a member of furans.'}"
+Cc1nn(C(=O)c2c(O)cccc2Br)c(C)c1N=Nc1ccccc1,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 at positions 1, 3 and 5 by bromines, at position 4 by chlorine and at position 5 by a cyclohexyl group. 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 pyrazolopyridine, a member of monochlorobenzenes, a heteroaryl hydroxy compound and an organobromine compound.'}"
+COC1=CC2=C3C(Cc4cc5c(c(c4)Oc4ccc(cc4)CC4c6cc7c(cc6CCN4C)OCC3(O7)C1=O)OCO5)N(C)CC2,CI,0,"{'generated_text': 'The molecule is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an oxacycle, a tertiary amino compound, a cyclic acetal, a member of phenols and a primary amino compound.'}"
+CCN(c1ccccc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC)cc1,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 morpholin-4-yl groups and at position 5 by a 2-(dimethylamino)ethyl group. A cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of morpholines, a tertiary amino compound, a C-nitro compound and an olefinic compound.'}"
+CN(c1ccccc1)C1C(=O)N(c2ccccc2)C1C=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N-methyl-2-pyrrolidin-1-one in which the hydrogen attached to the nitrogen has been replaced by a 2,2-dimethylhydrazinyl group. 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 a member of pyrrolidines, a tertiary amino compound and an olefinic compound.'}"
+CC(C)N1C(C)C(c2ccccc2)OP1(=O)C=CCC1CC(=O)CCN1Cc1ccccc1,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 2-[(propan-2-yl)oxy]propyl group at position 5. It has a role as a human xenobiotic metabolite. It is a member of pyrrolidin-2-ones, a tertiary amino compound and an aromatic ketone.'}"
+O=NN1C(c2ccccc2)CNC(=O)CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between the carboxy group of 1,2,4,6-tetrahydropyridazine-1-carboxylic acid and the hydrazino group of 1,2,4,6-tetrahydropyridazine. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a carbohydrazide, a pyridazine, a lactam and a hydrazone.'}"
+Cc1ccccc1C1SCc2nc3ccccc3n21,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 tertiary amino compound.'}"
+FC(F)(F)c1ccccc1C1SCc2nc3ccccc3n21,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-(trifluoromethyl)phenyl 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 member of phenothiazines and an organofluorine compound.'}"
+FC(F)(F)c1cccc(C2SCc3nc4ccccc4n32)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a trifluoromethyl group at position 1 and a phenyl group at position 4. It has a role as a xenobiotic and an environmental contaminant. It is a member of thianthrenes, a member of phenylureas and a member of octahydronaphthalenes.'}"
+FC(F)(F)c1ccc(C2SCc3nc4ccccc4n32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted at positions 1, 4, and 6 by m-(trifluoromethyl)phenyl, methylsulfanyl, and trifluoromethyl groups, respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a thienopyridine, a member of ureas, a cyclic ketone and a member of (trifluoromethyl)benzenes.'}"
+Fc1cccc(C2SCc3nc4ccccc4n32)c1,CM,1,"{'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 cyclopropanes and an organic sulfide. It derives from a ticlopidine.'}"
+Fc1ccccc1C1SCc2nc3ccccc3n21,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-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.'}"
+Clc1cc(Cl)cc(C2SCc3nc4ccccc4n32)c1,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.'}"
+Oc1cccc(C2SCc3nc4ccccc4n32)c1,CM,1,"{'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 phenols and an organic sulfide. It derives from a ticlopidine.'}"
+O=[N+]([O-])c1ccc(Cl)c(C2SCc3nc4ccccc4n32)c1,CM,1,{'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+).'}
+O=[N+]([O-])c1cc(C2SCc3nc4ccccc4n32)ccc1Cl,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of cis-sertaconazole It is a conjugate acid of a cis-sertaconazole.'}
+Oc1ccc(C2Oc3cc(O)cc4c3C(=[O+][AlH3-3]35([O+]=C6c7c(cc(O)cc7[OH+]3)OC(c3ccc(O)cc3O)C6O)([O+]=C3c6c(cc(O)cc6[OH+]5)OC(c5ccc(O)cc5O)C3O)[OH+]4)C2O)c(O)c1,CI,0,"{'generated_text': 'The molecule is an anthocyanidin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanidin cation, a beta-D-glucoside and a 5-hydroxyanthocyanidin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine.'}"
+COC(=O)c1cc2c(nc1C)-c1ccccc1OS2(=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 positions 3 and 6 by (2-methoxyethyl)carbonyl and methyl groups respectively. It is a beta-diketone, an azabicycloalkane, an ether and a methyl ester.'}"
+CCSC(=O)C1(C)OC2CCCCC2C1=O,CI,0,{'generated_text': 'The molecule is a member of the class of cyclopentanones that is cyclopentanone substituted by a propan-2-ylsulfanyl group at position 2. It has a role as a metabolite. It is a thiocarbonyl compound and a member of cyclopentanones.'}
+NC(C(=O)O)C(Cl)CC(=O)O,CI,0,{'generated_text': 'The molecule is an N-acylglycine in which the acyl group is specified as beta-citryl. It has a role as a metabolite. It is a tetracarboxylic acid and a N-acylglycine. It derives from a citric acid.'}
+CCOC(=O)C1CC=CC(NC(=O)OC(C)(C)C)C1(c1ccccc1)[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of ethyl 4-nitrophenol. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.'}
+NC(=O)CCC(NC(=O)C(F)(F)F)C(=O)O,CI,0,{'generated_text': 'The molecule is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide.'}
+CC(=O)OC1C(OC(C)=O)C2(C)C(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 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by acetyloxy groups at positions 5 and 8, a hydroxy group at position 1, methyl groups at positions 3 and 7 and a 3-acetoxy-2-methylpropyl group at position 3. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols, an acetate ester and a methyl ester.'}"
+Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc(S(C)(=O)=O)nc1S(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted by a sulfo group at position 4. It is a metabolite of the antiplatelet drug, antipyrene. It has a role as a drug metabolite, an antipyretic and a platelet aggregation inhibitor. It is a member of pyrazoles, a sulfonic acid and a tertiary amino compound. It derives from an antipyrine.'}"
+CC(C)(C)c1cc(Cc2ccc([N+](C)(C)C)cc2)c(O)c(C(C)(C)C)c1.COS(=O)(O)=[OH+],CI,0,"{'generated_text': 'The molecule is an organic sulfate salt having 2-[4-(tert-butylimino)cyclohexa-2,5-dien-1-ylidene]methyl-5-methylbenzene-1-sulfonate as the counterion. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It contains a 2-[4-(tert-butylimino)cyclohexa-2,5-dien-1-ylidene]methyl-5-methylbenzene-1-sulfate.'}"
+Cc1cccc2c(O)cc(=O)oc12,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.'}"
+Cn1cc(C(=O)C(Cl)=C(Cl)C(=O)O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by four chloro groups at positions 1, 3 and 5 respectively. It is a member of pyrroles and an organochlorine compound.'}"
+CCCCCC1OC(=O)C(=C2CCC(CCCC)O2)C(=O)C1O,CI,0,{'generated_text': 'The molecule is a dihydroxyflavanone that is pinocembrin substituted by a pentyloxy group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a pentyloxyflavanone. It derives from a pinocembrin.'}
+COc1cccc(C(=O)N2CCc3ccccc32)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying a methoxy substituent at position 4 and a 3-(4-methoxyphenyl)propyl substituent at position 3. It has a role as a nematicide and a plant metabolite. It is a member of pyrrolizines, an aromatic ether and a monomethoxybenzene.'}"
+C1CC2=C(C1)C1=S(S2)SC2=C1CCC2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a cyclic 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=c1c2ccccc2c(=O)n2n1CC=CC2,CI,0,{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a cyclohexyl group at position 1. It has a role as a histamine antagonist. It is a member of cyclohexanols and a member of benzimidazoles.'}
+O=C1OC(=O)C(=Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.""}"
+COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1c3ccc(C(C)=O)c4cccc(c34)C12,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a 2-chloro-1,3-dihydro-2-oxindol-5-yl group at position 2 and a methoxy group at position 3. It is an epoxide, a member of monochlorobenzenes, a cyclic ketone and an olefinic compound.'}"
+COc1cc2c(cc1OC)C(C1C(=O)CC(C)(C)CC1=O)NCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is an oxo monocarboxylic acid that is cyclopropane-1-carboxylic acid which is substituted by a 2-(2-methoxyethyl)-2-oxoethyl group at position 3. It is an aromatic ether, a member of cyclopropanes, a ketone, a member of oxolanes and a cycloalkene.'}"
+CCOC(=O)C1=CC(C(=O)OCC)C2C=CC1N2C(=O)OC,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 member of tetrahydropyridines, a methyl ester, an ethyl ester and an ethyl ester. It derives from a tazarotenic acid.'}"
+COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,CI,0,"{'generated_text': 'The molecule is a member of the class of bridged compound that is 3,4,5,6-tetramethoxy-5-methyl-2,3-dihydro-1H-benzo[e]isoquinoline substituted by methoxy groups at positions 9 and 6. It is a member of bridged compound, a member of methoxybenzenes and a member of 1-benzofurans.'}"
+O=c1c(-c2ccccc2)c2c3cccc4cccc(c-2c1-c1ccccc1)c43,CI,0,{'generated_text': 'The molecule is a cyclic hydrocarbon that is a major component of fossil fuels and their derivatives It is a cyclic hydrocarbon and a tetracyclic diterpenoid.'}
+COC(=O)C(=O)OC1(C(C)=O)CC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the methyl ester of cyclopropane-1-carboxylic acid. It is a cyclopropanecarboxylate ester, a tetracyclic diterpenoid and a methyl ester. It derives from a cyclopropanecarboxylic acid.'}"
+CCOC(=O)C1C(=O)c2ccccc2CN1Cc1ccccc1.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It contains a cyproheptadine.'}
+COc1cc2c(cn1)[nH]c1ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,3,4,5-tetrahydrocyclopenta[c]pyridine which is substituted by a methoxy group at position 4 and a methyl group at position 7 (the 4R,7R enantiomer). It is an aromatic ether, a secondary amino compound, an olefinic compound and an organic heterobicyclic compound.'}"
+CCOC(=O)C(Cc1c(C=O)[nH]c2ccccc12)(NC(=O)c1ccccc1)C(=O)OCC,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-(ethoxycarbonyl)ethylamine. 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 dicarboxylic acid monoester, a methyl ester and a tertiary amino compound. It is a conjugate acid of an ethyl 4-phenylbutanoate.'}"
+OC1(c2ccccc2)OC(C#Cc2ccccc2)(c2ccccc2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 2,2,6,6-tetramethyl-1,2,3,4,4a,5,6,6-octahydronaphthalen-1-yl group. It is a member of morpholines, an olefinic compound and a tertiary amino compound.'}"
+COc1cc(NS(C)(=O)=O)ccc1NCc1c2ccccc2nc2ccccc12,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether.'}"
+N=C(N)NCCCC(Nc1c2ccccc2nc2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a methylamino acid that is lysine in which one of the hydrogens attached to the nitrogen is replaced by a 1-carboxyethyl group. It is a methylamino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.'}"
+NC(=O)CCC(Nc1c2ccccc2nc2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.'}"
+O=C(O)C(CS)Nc1c2ccccc2nc2ccccc12,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.'}
+CC(C)C(Nc1c2ccccc2nc2ccccc12)C(=O)O,CI,0,{'generated_text': 'The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by an isopropyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-isopropyl-1-methyl-2-indolate.'}
+O=C(O)CNc1c2ccccc2nc2ccccc12,CI,0,{'generated_text': 'The molecule is a methylindole that is 1H-indole substituted by a 3-hydroxyindol-3-yl group at position 3. It has a role as a plant metabolite.'}
+N=C(N)NCCCC(NCc1c2ccccc2nc2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl 1H-indole substituted by a 3-carboxy-3-(dimethylamino)propyl group at position 2. It is a methyl ester, a monocarboxylic acid and a secondary amino compound. It derives from a 2-methyl-1H-indole.'}"
+CC(C)C(NCc1c2ccccc2nc2ccccc12)C(=O)O,CI,0,{'generated_text': 'The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a 1-methylpropyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-(1-methylpropyl)indole-2-carboxylate.'}
+O=C(O)C(CS)NCc1c2ccccc2nc2ccccc12,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.'}
+COS(=O)(O)=[OH+].Cc1ccc(S(=O)(=O)NN=Cc2c3ccccc3[n+](C)c3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine.'}
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2cc2c(CNC(CCCNC(=N)N)C(=O)O)cccc21,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the guanidino group and cytidine ring of guanadrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a guanadrel.'}
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CCC(N)=O)C(=O)O)c2ccccc21,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.'}
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CS)C(=O)O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate.'}"
+CC(C)C(NCc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+],CI,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydro-beta-methyl-4-hydroxyaminobenzoic acid. The major species at pH 7.3. It is a conjugate acid of a tetrahydro-beta-methyl-4-hydroxyaminobenzoic acid.'}
+COc1cc2cc[n+]3c(c2cc1OC)C(=O)c1ccccc1-3.OS(O)(=[OH+])=[OH+],CI,0,{'generated_text': 'The molecule is an organic sulfate salt obtained by reaction of equimolar amounts of naphthalene blue black CS (acid form) and sulfuric acid. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a naphthalene blue black CS (acid form).'}
+O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)SC2(c2ccccc2)c2c(-c3ccccc3)sc(-c3ccccc3)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-tert-butylphenyl group. 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 phthalimides, a tertiary amine and a phthalimide fungicide.'}"
+CN1C2(c3ccccc3)c3c(-c4ccccc4)sc(-c4ccccc4)c3C1(c1ccccc1)C1C(=O)N(c3ccccc3)C(=O)C12,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 methyl group at position 3. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of acetamides, a tertiary alcohol and a dicarboximide.""}"
+c1ccc(N2N=NC3C4CC(C5c6ccccc6C45)C32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene which is substituted by a 2-methylprop-1-en-1-yl group at position 2 and by a cyclopropyl group at position 5. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes. It has a role as an antifungal agrochemical. It is a member of cyclopentanols, a member of cyclopentanes and a tertiary alcohol.'}"
+COc1ccc(-c2ccccc2)c2[nH]c3c(c12)CCNC3=O,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.'}"
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCCNC(=N)N)C(=O)O)c2ccccc21,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the guanidino group and cytidine ring of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem.'}
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCC(N)=O)C(=O)O)c2ccccc21,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.'}
+COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CS)C(=O)O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate.'}"
+CC(C)C(Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+],CI,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydro-N-methyl-4-(propan-2-yl)acridine. It is a conjugate acid of a tetrahydro-N-methyl-4-(propan-2-yl)acridine.'}
+Cc1ccc(S(=O)(=O)NN=Cc2c3ccccc3[n+]([O-])c3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a sumatriptan.'}
+N=C(N)NCCCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a guanidinium ion that is the conjugate acid of CGP 78608, arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a CGP 78608 hydrochloride.'}"
+NC(=O)CCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by a 2-carboxyethyl group at position 3 and a nitrilo group at position 4. 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 C-nitro compound, a tertiary amino compound and a monocarboxylic acid.'}"
+O=C(O)C(CS)NCc1c2ccccc2[n+]([O-])c2ccccc12,CI,0,"{'generated_text': 'The molecule is a thiocyanate compound having a thiocyanatomethyl group at the 1-position and a 4-(methylsulfanyl)anilino group at the 4-position. It has a role as a hapten. It is a member of thiocyanates, an organic sulfide and a thiocyanate.'}"
+CC(C)C(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,{'generated_text': 'The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a nitro group. It is an indolecarboxylic acid and a C-nitro compound.'}
+N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3[n+]([O-])c3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the 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).'}
+N=C(N)NCCCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of N(1)-[(5-carboxypentyl)amino]pentylguanidine. It is a tautomer of a N(1)-[(5-carboxypentyl)amino]pentylguanidine.'}
+NC(=O)CCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by a methyl group at position 2 and a 3-carboxypropanamido 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 C-nitro compound, a tertiary amino compound and a monocarboxylic acid.'}"
+O=C(O)C(CS)Nc1c2ccccc2[n+]([O-])c2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole substituted at position 2 by a (4-nitrophenyl)amino group, at position 4 by a morpholin-4-yl group and at position 5 by a methyl 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 1,3-thiazoles, a member of morpholines and a tertiary amino compound.'}"
+CC(C)C(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a nitro group. It has a role as a bacterial metabolite. It is a C-nitro compound, an indolecarboxylic acid and a nitroindole.'}"
+CCOC(=O)CNC1C(NC(C)=O)C(OC)OC2COC(c3ccccc3)OC21,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxycarbonyl, methyl, cyclopropyl, and methoxy groups, respectively. It derives from a uracil.'}"
+O=C1C2C3SC(c4ccccc43)C2C(=O)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine-5,13-dione substituted at positions 2, 4, 6 and 8 by oxo groups. It is a lactam, a cyclic ketone, a dibenzothiepine and a tertiary amino compound.'}"
+CCOC(=O)C(NO)C(Sc1ccccc1)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the monoethyl ester of 2-2-[(2,4-dimethylphenyl)sulfanyl]ethyl-1,2-oxazol-3-ylmethyl)phenyl)(methoxy)acetamide. It has a role as a proherbicide, a proinsecticide and an oxidative phosphorylation inhibitor. It is an aromatic ether, a methyl ester, a member of isoxazoles and an organic sulfide.'}"
+COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2,CI,0,"{'generated_text': 'The molecule is an oxacycle that is 9H-xanthen-9-one substituted by a methoxy group at position 3 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 5. It has a role as a plant metabolite. It is a member of xanthenes, an aromatic ether, a cyclic ketone and an oxacycle.'}"
+O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is 1,2,3,4,7,8,8a-octahydropyridino[2,1-b]indole substituted at positions 1 and 3 by hydroxy groups and at position 2 by a nitro group. It is a conjugate acid of a 1,2,3,4,7,8a-octahydropyridino[2,1-b]indole.'}"
+CCN(CCCl)CCNc1c2ccccc2nc2ccc(OC)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).'}"
+COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the alpha-amino group of naphthalene-1,3-dicarboxylic acid with the hydroxy group of 1-(2,3,4-trimethoxyphenyl)acetaldehyde. A prodrug for naphthalene, it is used for the treatment of glaucoma, and as an alternative to oxolane for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a prodrug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is an acetal, a nitrile, a member of acetamides and a naphthalenecarboxylate ester. It derives from a naphthalene-1,3-dicarboxylic acid and a 1-(2,3,4-trimethoxyphenyl)acetaldehyde.'}"
+O=C1c2c(oc3c2C(=O)c2cccc4cccc-3c24)-c2cccc3cccc1c23,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 by oxo groups at positions 10a and 11. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic ether and a member of phenols.'}"
+N#CC12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4,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.'}
+COc1cccc(-c2nccc3c(OCc4ccccc4)c(OC)c(OC)cc23)c1,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 hydroxy group at position 6 and by methoxy groups at positions 10a and 11. It is an aromatic ether, a cyclic ketone, an organic heterotricyclic compound and a member of phenols.'}"
+CCCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.'}
+O=C1NC2CCCCC2C12CCCCC2,CI,0,{'generated_text': 'The molecule is a methylindole that is 1H-indole substituted by a cyclohexyl group at position 3. It has a role as a metabolite.'}
+CC1(O)CCC2(C)C(=O)C1(C)CCC21OCCO1,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, methyl groups at positions 2, 3, and 4 and a methoxy group at position 1. It has a role as an antifungal agent and a fungal metabolite. It is a cyclic ketone, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+CC12CCC3C(CC4OC(=O)C35CCC(=O)C=C45)C1CCC2=O,CI,0,"{'generated_text': 'The molecule is an epoxide across the 2,3-double bond of (6aS)-2,6,11-trimethyldodecahydrodibenzo[a,d]cycloheptene It is an epoxide and an oxacycle. It derives from a (6aS)-2,6,11-trimethyldodecahydrodibenzo[a,d][7]annulene.'}"
+CC(C)CCCC(C)C1CCC2C3C(O)C4CC45C=CCCC5(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene substituted by a heterocyclohexyl group at position 2. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is an oxaspiro compound, a lactone, a cyclic ketone and a cyclic ether.'}"
+O=C1CC2C=CC1C2CO,CI,0,"{'generated_text': 'The molecule is a benzoxazine bearing a hydroxymethyl substituent at position 2. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic ketone and a primary alcohol.'}"
+CC1=C2CCC3(C)C(=CCC3O)C2(C)CCC1=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.'}
+CCCCCCCCCC(=O)OC1CN2CCC(O)C2C(O)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a decanoyl group. It has a role as a metabolite. It is a cyclic ketone and an organic heterobicyclic compound. It derives from a hydride of a tetralin.'}"
+O=c1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1=O,CI,0,{'generated_text': 'The molecule is a tetracyclic diterpenoid obtained by enzymic epoxidation of the double bond of hexahydro-1H-indene. It has a role as a plant metabolite. It is an epoxide and a tetracyclic diterpenoid. It derives from a hydride of a hexahydro-1H-indene.'}
+Cc1cn2c(=O)c3ncn(C4OC(CO)C(O)C4O)c3n(C)c2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is 1,3-dihydro-2H-pyrazolo[3,4-c]pyrimidine substituted by a hydroxy group at position 5, a hydroxymethyl group at position 4 and a methylenedioxy group across positions 6 and 7. It is a metabolite of the mycotoxin ochratoxin A. It has a role as a marine xenobiotic metabolite. It is a member of pyrazolopyrimidines, an organic heterotetracyclic compound, a tertiary alcohol and a pyrazolopyrimidine.'}"
+CCC(=O)NC1=CC(=O)C(=O)c2cccnc21,CI,0,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by an ethyl group at position 5. It has a role as a metabolite. It is a 1,4-benzodiazepinone and a member of 1,4-benzodiazepines.'}"
+O=c1c2ccccc2n2n1CC(O)C2,CI,0,"{'generated_text': 'The molecule is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methyl group at position 2. Isolated from the roots of Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an indolizidine alkaloid and a secondary alcohol. It derives from a hydride of a galanthan.'}"
+Cc1cn(C2CC(O)C(CO)O2)c(=O)n2nnnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-aminooxazolidine in which the hydrogen attached to the nitrogen is replaced by a 3,5-dihydroxypropyl group. It has a role as a metabolite. It is a member of oxazolidines, a primary alcohol and a secondary alcohol.'}"
+COc1ccc2c(C(=O)O)cc3ccccc3c2c1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-dimethoxy-3,3-dihydro-2H-indol-2-yl group. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of cyclopentanones and an indole alkaloid. It derives from an acetic acid.'}"
+ON1CCc2c([nH]c3ccccc23)C1c1ccccc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methyl group at position 1 and a cyclopropyl group at position 3. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an organobromine compound, an organic heterotricyclic compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).'}"
+CC(=O)OC12C=CC(=O)N1c1ccccc1C(=O)O2,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 6 by acetoxy, cyclohexyl, and methyl groups, respectively. It is an oxazolidinone, a member of cyclohexanones, an enone, an organic heterobicyclic compound and an alpha,beta-unsaturated monocarboxylic acid.'}"
+c1ccc(C[Sn](Cc2ccccc2)(Oc2cccc3cccnc23)Oc2cccc3cccnc23)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[(1R)-1-(4-methylcyclohexyl)-1-methyl-1H-pyrrolizin-1-yl]methylphenol by attachment of the thiol group to the carbonyl group of the thiol group. It is an organic disulfide and a member of pyrrolidines.'}
+CC(C)CC(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(C)C)C(C)C)C(C)O)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetrapeptide compound composed of L-asparagine, L-leucine, L-lysine, L-valine, 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-valine and a glycine.'}"
+CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1C,CI,0,"{'generated_text': 'The molecule is a sulfate salt obtained by combining equimolar amounts of cyclobunolol and sulfuric acid. It has a role as an anti-ulcer drug, a H1-receptor antagonist and a platelet aggregation inhibitor. It contains a cyclobunolol(1+).'}"
+CSc1nc(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 member of the class of pyrazoles that is ethyl nile blue in which the hydrogens at positions 2, 3, 4, and 5 are replaced by 1-(methylsulfanyl)ethyl, 4,5-dihydro-1,3-oxazol-2-yl, and 1-hydroxyethyl groups, respectively. It has a role as a fluorochrome. It is a member of pyrazoles, a carboxylic ester, an enol ether, a member of 1,3-oxazoles and a tertiary carboxamide.'}"
+COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(N=CC=Nc2c(NC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)nc(OC)n(C)c2=O)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a molecule that is a macromolecule consisting of a 19-membered ring lactone attached to the rare 2-amino-esters of arginine. It is an arginine derivative, a secondary amino compound, a tertiary amino compound, a polyether and a macrocycle.'}"
+COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O,CI,0,"{'generated_text': ""The molecule is a pyrimidone that is 3,3'-bipyridine-2,2'-dione substituted by a 3-carboxy-4,6-dimethoxypyrimidin-2-yl group at position 4 and a 3-hydroxy-4-methoxypyrimidin-2-yl group at position 5. It is isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus and exhibits antineoplastic activity. It has a role as an antineoplastic agent, an antimicrobial agent and a marine metabolite. It is an ether, a member of pyrimidines, a biaryl, a pyrimidone, a monohydroxypyrimidine and a ring assembly.""}"
+CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, hydroxy and oxo substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an aromatic ether and a member of benzoic acids.'}"
+Cc1c(C)c2ccc(OC(C)C(=O)O)cc2oc1=O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of oxalic acid with the hydroxy group of 2,3,4,6-tetrahydrophthalic acid. It has a role as a human xenobiotic metabolite. It is a cyclic ketone, an ether and a dicarboxylic acid monoester.'}"
+O=C(C=Cc1ccc(O)cc1)c1cc(Cl)ccc1O,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazole having a 2-hydroxy substituent. It is a member of 1,3-oxazoles and a tertiary alcohol. It derives from a hydride of a p-oxazole.'}"
+COC1(OC)CC2C(=O)N(Cc3ccccc3)C1C=C2S(=O)(=O)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 p-sulfophenyl group. It is a metabolite of the agrochemical, CHEBI:3353. It has a role as a marine xenobiotic metabolite. It is a member of phthalimides, an organosulfonic acid and a sulfone.'}"
+CCN(CC)CC.O=C1c2ccccc2C(=O)C1(Cl)C1(S(=O)(=O)O)c2ccccc2-c2ccccc21,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-chlorobenzoyl, 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 organochlorine compound, a sulfone and a member of 1-benzothiophenes. It derives from a hydride of a 1-benzothiophene.'}"
+CC1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1,CI,0,"{'generated_text': 'The molecule is a cyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic diterpenoid, a member of phenols and a cyclic terpene ketone.'}"
+Cc1c(-c2ccccc2)c(=O)oc2ccc(Cl)cc12,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 tetralins and an organochlorine compound.'}"
+COc1ccc(C2(CN(C)C)COc3cc(OC)c(OC)cc3C2=O)cc1OC,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-(2-methoxyethyl)-2-methylpropyl groups. It is a tertiary amino compound, an aromatic ether, a cyclic ketone and a primary amino compound.'}"
+C=C=C(CC)C(C(=O)OC)N(CC)CC.Cl,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is alanine in which the hydrogen attached to the nitrogen is substituted by a 2-chloroethyl group. It has a role as an anti-arrhythmia drug. It is an organochlorine compound, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a 2-chloroethylamine.'}"
+O=C1C(=NO)S(=O)(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one which is substituted at positions 4 and 5 by phenyl and sulfo groups, respectively. It is a sulfone, an isoxazole and a sulfone.'}"
+COC(=O)c1cc(=O)nc2cc3cccccc3n12,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is the methyl ester of alanine. It has a role as a metabolite. It is an alpha-amino acid ester, a methyl ester, an aromatic ketone and a non-proteinogenic amino acid derivative.'}"
+CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)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 terpene ketone, an enone and a tertiary alpha-hydroxy ketone.'}"
+CC12CCC(O)CC1=CCC1C2C(O)CC2(C)C(O)CCC12,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.'}"
+CC1CCC(=[N+](C)[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCC(C(C)C(=O)O)C=C12,CI,0,{'generated_text': 'The molecule is a tetracarboxylic acid that is tetracarboxylic acid in which the four hydrogens are replaced by nitro groups. It is a tetracarboxylic acid and a C-nitro compound.'}
+C=CCC12CCC(=O)C1(C)CC=C(O)C2=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 7, a methyl group at position 3 and an oxo group at position 6. It has a role as a metabolite. It is a cyclic ketone, a beta-hydroxy ketone and a member of phenols.'}"
+CC12CCC3(OCCO3)C(OC(=O)c3ccccc3)=C1CCC21OCCO1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 6-methyl-1,3-dioxolan-4-yl group at position 2 and a 1-hydroxyethyl group at position 5. It is a lactol, a cyclic ketone, a dioxolane, a secondary alcohol and a member of oxolanes. It derives from a hydride of a 1,3-dioxolane.'}"
+OCC1C2C=CC(O2)C1CO,CI,0,"{'generated_text': 'The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxymethyl groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.'}"
+Nc1ccc(C(=O)O)c2[nH]c3ccccc3c(=O)c12,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of one of the carboxy groups of terephthalic acid with the amino group of (1R)-1-amino-1-oxo-3-phenylpropan-1-ol. It has a role as an antifungal agent and a fungal metabolite. It is a dicarboxylic acid monoamide, a member of cyclopropanes and an aromatic ketone. It derives from a terephthalic acid.'}"
+COc1nc(N)c(N=O)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is cytosine bearing an N(4)-methoxy substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.'}"
+C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1CCOC1=O,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 methyl group is replaced by a p-ethylbenzoyl group. It is an ether and a member of chromanes.""}"
+CCCCCCCCCCCCCc1nn[nH]n1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 2,3,4,5-tetrahydropyridine which is substituted at position 6 by a hexadecyl group. It is a member of tetrahydropyridines and a tetrahydropyridine.'}"
+CSc1snc2sc3c(Cl)nnnc3c12,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 chloro group at position 3 and by a methylsulfanyl group at position 6. It is a fungicide used for the control of a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and grapes. It has a role as a fungicide and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a conjugate base of a methyl 6-chloro-1-(methylsulfanyl)-1,3,4-thiadiazolo[3,4-b][1,3,4]thiadiazole.'}"
+COC(=O)C1Cc2c(n(C)c3ccccc23)C(c2ccccc2)N1,CI,0,"{'generated_text': 'The molecule is an alkaloid ester, a methyl ester, an organic heterotricyclic compound and a tertiary amino compound. It derives from a hydride of an acridine.'}"
+COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is the methyl ester of naphthalene-1,2-dicarboxylic acid. It has a role as a prodrug and an antidote. It is a member of tetralins, a methyl ester and a tertiary amino compound. It derives from a naphthalene-1,2-dicarboxylic acid.'}"
+CC=C(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C1CSC(C)C(NC(=O)C2CSCC(NC(=O)C(C)NC(=O)C(N)C(C)CC)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)N2)C(=O)N2CCCC2C(=O)NCC(=O)N1)C(=O)NCC(=O)NC1CSCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CSC=CNC2=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC1=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.'}"
+CN1C(=O)C(C)(C)NS1(=O)=O,CI,0,{'generated_text': 'The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.'}
+O=C1C=CC(=O)OCCCC(=O)C=CC(=O)OCCC1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monomethyl ester of dihydroferulic acid. It has a role as a metabolite. It is a dicarboxylic acid monoester, a tetrahydrofuranone and a member of phenols. It derives from a dihydroferulic acid.'}"
+CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)CC1(C)OC(=O)CC(C)(C)C1=CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is the acetate ester of coumarin. It is a member of coumarins, an acetate ester and a tertiary alcohol. It derives from a coumarin.'}"
+CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)CC1(C)OC(=O)CC(C)(C)C1(OC(C)=O)C=C2,CI,0,"{'generated_text': 'The molecule is a member of the class of coumarins that is the acetate ester of coumarin. It is a member of coumarins, an acetate ester and a tertiary alcohol. It derives from a coumarin.'}"
+O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is 1,5-dihydro-4H-pyrrolidin-4-one which is substituted at position 2 by a p-chlorophenyl group and at position 5 by a p-[(dimethylamino)phenyl]allyl group. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide and an agrochemical. It is a member of monochlorobenzenes, a pyrrolidinone and a member of octahydronaphthalenes.'}"
+O=C1CCC(c2ccccc2)=NN1c1nc2ccccc2s1,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-indol-3-yl)ethyl group at position 1. It is a member of pyrazoles, a member of pyridines and an indole alkaloid.'}"
+CC(CO)C1=C(c2c[nH]c3ccccc23)C2C(C)CC(O)C3(C)C(C)CCC(O)C23CC1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound 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 is an organic heterotricyclic compound, a member of phenols, a tertiary alcohol and a cyclic ether.'}"
+O=C1CNCCNCC(=O)Nc2ccccc2-c2ccccc2N1,CI,0,"{'generated_text': 'The molecule is a piperazine compound having a cyclopentyl substituent at the 2-position. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of piperazines and a member of benzenes.'}"
+CCN1C(=O)CCCCC(=O)Nc2ccccc2-c2ccccc21,CI,0,"{'generated_text': ""The molecule is a dicarboxylic acid diamide that is N-phenyl-N'-(4-oxocyclohexane-1-carboxylic acid)nonanamide in which the hydrogen at position 1 is substituted by a 1,3-dioxo-1,3,4,5,6,7-hexahydropyrrolo[1,2-a]pyrazin-3-yl group. A potent and selective antagonist for the M3 muscarinic antagonist (the M3 receptor). It has a role as a muscarinic antagonist and a sedative. It is a member of pyrrolidines, a dicarboxylic acid diamide and an aromatic amide.""}"
+CCN(CC)CSc1nc2ccccc2[nH]1.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It contains a cyproheptadine.'}
+O=C1C2=C(NC(c3ccccc3)C(c3ccccc3)N2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an oxo group at position 4, a cyclopropyl group at position 5, and a phenyl group at position 6. It has a role as a G-protein-coupled receptor agonist, an apoptosis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound and a member of cyclopropanes.'}"
+O=C1c2ccccc2C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc21,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-carboxyphenyl 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 phthalimides, a member of cyclopropanes and a tertiary amino compound.'}"
+CC(=O)CCC1(c2ccccc2)OC(=O)C(C#N)=C1c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclic ketone and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.'}
+CCOC(=O)c1cnc(NC)n2nc(-c3ccccc3)nc12,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 member of pyrazines, a N-acylpyrrolidine, an ethyl ester, an aromatic ether, a pyrazinecarboxylate ester and a member of pyrazines. It derives from a pyrazine-2-carboxylic acid.'}"
+COC(=O)Cc1cc(=O)oc2c1C(=O)CCC2,CI,0,{'generated_text': 'The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of methyl ferulate. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a ferulic acid.'}
+c1cc2c(s1)CCCC2=NN=C1CCCc2sccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,3,4-tetrazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group and a methyl group at positions 1, 4 and 5 respectively. It is a member of tetrazoles, a tertiary amino compound and a member of pyridines.'}"
+CC(=O)N1CC2Nc3ccccc3C2CC1CO,CI,0,"{'generated_text': 'The molecule is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a hydroxymethyl group at each of positions C-2 and C-3.'}"
+Cl.OCc1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12,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 benzoins. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.'}"
+COc1ccc(N=c2ssc3c(=S)ssc23)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-methoxy derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.'}
+CCOP(=O)(OCC)C1CC(C)OC1=O,CI,0,"{'generated_text': 'The molecule is a butan-4-olide having a methylidene group at the 3-position and a 2-(3,4-dioxocyclobutyl)ethyl group at the 5-position. It is a butan-4-olide and a carbonate ester.'}"
+Clc1ccc(OCc2nnc3n2N=C(c2ccc(Br)cc2)CS3)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-dibromophenyl and 4-methoxyphenyl groups respectively. It is a member of thiadiazoles, a member of benzenes and a member of methoxybenzenes.'}"
+CN(N=Cc1ccnc2ccccc12)c1ccccc1,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, methyl, and methyl groups, respectively. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is an azaspiro compound, a member of pyrroles, a tertiary amino compound and an azaspiro compound.'}"
+c1nc2cscc2c2cscc12,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.'}
+O=[N+]([O-])C1C2C=CC(C2)C1c1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a pyridinium salt that is N-methylpyridinium having a chloro substituent at the 2-position and a 4-(2,4-dichlorophenyl)-4-methylphenyl substituent at the 4-position. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It is a chloropyridine and a pyridinium salt. It contains a cetyl blue B(1+).'}"
+COC1C2C=CC(C2)C1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,2-diol substituted at position 3 by a 2-methoxy-4-nitrophenyl group. It is a member of cyclopropanes, a C-nitro compound and a monomethoxybenzene.'}"
+N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexane-1,3-dione substituted at position 2 by a 2-chlorophenyl group and at positions 4 and 5 by amino groups. It is a member of cyclohexanols and a member of monochlorobenzenes.'}"
+Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)[n+]([O-])c2ccccc2[n+]1[O-],CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester that is the methyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is a cyclohexanecarboxylate ester, a nitro compound and a member of pyrroles. It derives from a clofibric acid.'}"
+CCC(CC(=O)CCC(=O)Nc1c(C)cccc1C)=NNC(=O)NN,CI,0,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by hydrazinyl and 2-oxopropyl groups respectively. It is an amino acid amide, a carbohydrazide and a tertiary carboxamide. It derives from a hydrazine and a 2-oxopropylamine.'}"
+O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C2C(C1)C2(Cl)Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,3-dihydro-2H-pyrazole which is substituted at positions 2 and 4 by trichloromethyl 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 member of cyclohexanols, a member of pyrazoles, a member of cyclohexanols and an organochlorine compound.'}"
+CCC(=C(c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-],CI,0,{'generated_text': 'The molecule is an organic iodide salt that has 3-(trimethylammonio)propylammonium as the cation. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 3-(trimethylammonio)propylammonium.'}
+O=C1[OH+][Co-4]23(NCCN2)(NCCN3)[OH+]1.[O-]C(O)=[OH+],CI,0,{'generated_text': 'The molecule is a cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+) It is a cobalt coordination entity and an organic cation.'}
+CCOC(=O)NC(=O)c1cn(CCOC(=O)NCCCCCCNC(=O)OCCn2cc(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.'}
+CCOC(=O)NC(=O)c1cn(CCCCCOC(=O)NCCCCCCNC(=O)OCCCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a synthetic tripeptide that consists of N(6)-acetyl-L-lysine having a (2-carboxyethyl)amino group at the N(6)-position and a [2-(5-ethoxy-6-oxohexanamido)ethoxy]acetyl group attached to the nitrogen. It is a tripeptide and a carbamate ester.'}
+CC[S+](C)c1ccc(-c2c3ccc(n3)c(-c3ccc([S+](C)CC)cc3)c3ccc([nH]3)c(-c3ccc([S+](C)CC)cc3)c3ccc(n3)c(-c3ccc([S+](C)CC)cc3)c3ccc2[nH]3)cc1.[O-][Cl+3]([O-])([O-])O,CM,1,{'generated_text': 'The molecule is an organic chloride salt that is the monochloride salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+).'}
+CC(C)SC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-hydroxy-3-(dimethylamino)benzoic acid with the amino group of 1-(2-hydroxypropan-2-yl)-7-(dimethylamino)-3,4-dihydro-1,3-benzothiazol-2-amine. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancers. 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 benzoic acids, a member of benzamides, a carbamate ester, a member of phenols, a tertiary carboxamide and a benzamide fungicide.'}"
+CN(N=Cc1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[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 methyl 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.'}"
+CCOc1ccc(N=Cc2c3ccccc3nc3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of neopinone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopinone.'}
+Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)no1,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a member of indoles, a tertiary amino compound, an organic heterotetracyclic compound and a secondary carboxamide. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).'}"
+NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 5,10-dihydro-4H-phenaleno[1,2-b]thiophene-4,4-dione which is substituted at position 5 by a methyl group and at position 10 by a p-(methylsulfonyl)phenyl group. It is an enone, a sulfone, an organic heterotetracyclic compound and a secondary carboxamide.'}"
+O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Cl)cc12,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-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes.'}"
+CCCCCCC=CCCCCCCCCCC1=C(CN2CCN(C)CC2)C(=O)C=C(OC)C1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of SKF-96365 and hydrogen chloride. 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 a SKF-96365(1+).'}"
+Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C3(SC=NN3C)C2=O)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 2,4-dimethyl-1,2,3,4-tetrahydropyrimidin-4-yl group. It is a potent inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA3 (IC50 = 48 nM). It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antiviral agent and an apoptosis inducer. It is an azabicycloalkane, a member of pyrimidines, a tertiary amino compound and an olefinic compound.'}"
+CN1N=CSC12C(=O)N(c1ccc(Cl)cc1)C(=O)N2c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is an oxopurine that is 3,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a propyl group at position 8 and a (2-chlorophenyl)sulfanyl group at position 7. It is a metabolite of the drug clofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of oxopurines, an oxopurine and a member of monochlorobenzenes.'}"
+CCN1N=CSC12C(=O)N(c1ccccc1)C(=O)N2c1ccccc1,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-dimethyl-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.'}"
+O=C1N(c2ccccc2)C(=O)C2(SC=NN2Cc2ccccc2)N1c1ccccc1,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 phenyl 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 cyclopropanes and an organic sulfide.'}"
+COc1cc(N=[N+]2[Cu-][OH+]C(=O)c3ccccc32)cc2c1[OH+][Cu-][N+]([N-]C(=S)Nc1ccc(C)cc1)=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+).'}
+O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[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 by a (1,3-dioxolan-2-yl)methyl group at position 3 and a cyclohexyl group at position 5. It is a member of indoles, a C-nitro compound and an olefinic compound.'}"
+O=C1OC(c2ccccc2)=NC1=Cc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31°C) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene.'}"
+CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NCC(=O)O)[SH+][Ni-2]23[SH+]1,CI,0,{'generated_text': 'The molecule is a nickel coordination entity consisting of a central nickel atom bound to a central sulfur atom. It is a nickel coordination entity and a metal cation.'}
+CC12CCC3C(CCC4c5nonc5CCC43C)C1CCC2=O,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.'}
+COc1ccc(OC)c2[nH]c(Sc3c([N+](=O)[O-])ncn3C)nc12,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 organosulfur heterocyclic compound, an organic heterotricyclic compound and a sulfoxide.'}"
+Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(Cl)cc2)n1C,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the methyl thioether of 1,3-di(1H-tetrazol-5-yl)sulfanyl dihydrochloride. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organic sulfide, a member of tetrazoles and a C-nitro compound. It derives from a 1,3-di(1H-tetrazol-5-yl)sulfanyl dihydrochloride.'}"
+CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)C(C)O,CI,0,"{'generated_text': 'The molecule is a tetrapeptide composed of L-leucine, L-arginine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-arginine and a L-proline.'}"
+CCN(CCCl)CCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).'}"
+COc1ccc2nc3ccccc3c(NCCCCCN(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=C(Cc1ccccc1[N+](=O)[O-])C(CO)c1ccccc1[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 morpholines and a C-nitro compound.'}
+CN1C(=O)N=C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)C1=O,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 methyl groups, respectively. It derives from an alloxanthine.'}"
+CCC1CC(C)=CCN1S(=O)(=O)c1ccc(C)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 ethyl and 1-methylpiperidin-4-yl groups. It has a role as a nicotinic acetylcholine receptor agonist and a muscarinic agonist. It is a member of sulfamides, a member of piperidines and a tertiary amino compound. It derives from a sulfamide.'}"
+N[Co-4](N)(N)(N)(N)[NH+]1N=NC(c2[nH]nn[nH+]2)=N1.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium.'}
+C=CC1=CC(C)CC1(O)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-hydroxy-3-methylbutanoic acid with methanol. It has a role as a metabolite. It is a methyl ester and a member of phenols. It derives from a 2-hydroxy-3-methylbutanoic acid.'}
+COC(=O)C1(O)CC(C)C=C1C=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and an oxo group at position 6. It has a role as a plant metabolite. It is an enol, an enone and a cyclic ketone.'}"
+CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a phthalic acid monoester that is ethyl phthalate substituted by a methyl group at position 2. It has a role as a human xenobiotic metabolite. It is a phthalic acid monoester and an ethyl ester.'}
+O=C(C=Cc1ccccc1)c1c2ccccc2cc2ccccc12,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.'}
+Cc1cccc(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=S)NN)C2=O)c1C,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-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an antifungal agrochemical. It is a pyrimidone, a member of pyrimidines, a ring assembly and an organic sulfide.'}"
+CCOC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of benserazide. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, a dichlorobenzene and an ethyl ester. It derives from a benserazide.'}"
+Fc1ccccc1C1CC(C(c2ccccc2)c2ccccc2)=Nc2ccccc2S1,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+).'}"
+Cc1ccc(C2=Nc3ccccc3SC(c3cccc4c3OCO4)C2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a methyl substituent at the 2-position and a (1,3-benzothiazol-2-yl)methyl group at the N-10 position. It has a role as a bacterial metabolite. It is a member of phenothiazines, an organic sulfide, a member of benzothiazoles and a member of benzenes. It derives from a hydride of a 10H-phenothiazine.'}"
+CC1=C(C(=O)Nc2ccccc2C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2C)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-methylpyrrole-3-carbonitrile which is substituted at positions 2 and 5 by (p-nitrophenyl)methyl and methyl groups, respectively. A prodrug for teratin, it is used for the treatment of hereditary angioedema and rheumatoid arthritis. It has a role as a prodrug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a member of pyrroles, a C-nitro compound, a secondary amino compound, a tertiary carboxamide and a member of oxolanes.'}"
+CC(C(=O)c1ccc(Cl)cc1)C1OC(=O)C(Cl)=C1Cl,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a propan-2-yl group at position 2 and a 2-chloro-4-methylphenyl group at position 1. It is an epoxide and a member of monochlorobenzenes.'}
+CCCCNC1=C(C(=O)OCC)C(=O)CO1,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxylate ester that is the ethyl ester of 5-[(5-acetyl-2-oxo-2,5-dihydrofuran-3-yl)amino]methyl-2-hydroxypropyl-5-oxoproline. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a pyrrolecarboxylate ester, an ethyl ester, a butenolide, an enol, a hydroxy monocarboxylic acid amide and an aromatic amide.'}"
+N=C(N)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is 1,4-dioxo-2,3-dihydropyrido[2,3-d]pyrimidin-7-one bearing additional methyl, chloro and oxo substituents at positions 2, 5 and 6 respectively. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a pyridopyrimidine, a member of acetamides, an organochlorine compound, a hydroxypyridine and a pyridopyrimidine fungicide.'}"
+CCOC(=O)C1SC(=Nc2ccc(Cl)c(Cl)c2)N=C1C,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted by an ethoxycarbonyl group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a carboxylic ester. It derives from an antipyrine.'}
+C=CCNC1=NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1,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 4 and a 2-thienyl group at position 5. It is a metabolite of the drug sulpiride. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrimidines, a sulfoxide and a member of thiophenes.'}"
+CC1=C(C(=O)Nc2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)Nc2ccccc2)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 3,4-dihydro-2H-pyrrole-2-carboxamide which is substituted by a 2-(2,4-dichlorophenyl)-6-quinolyl group at position 5, a methyl group at position 4, and an isopropyl group at position 2. It is a member of quinolines, a dichlorobenzene, a N-acyl-amino acid amide, a member of pyrroles and a tertiary carboxamide.'}"
+CC(=O)c1c(O)ccc(O)c1-n1nc(C)c([N+](=O)[O-])c1C,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted at positions 1, 3, and 5 by acetyl, nitro, 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 antiinfective agent. It is a member of acetamides, a C-nitro compound, an oxazolidinone and a tertiary carboxamide.'}"
+N#Cc1cc2ccncc2c2ccccc12,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dihydro-2H-indol-2-yl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a nitrile and a member of indoles. It derives from a hydride of a cyanamide.'}"
+c1ccc(C2=Nc3ccccc3N=C(c3ccccc3)C2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator.'}"
+CCc1cc(CCC(=O)Nc2ccccc2[N+](=O)[O-])nc(S)n1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a thio group at position 2 and a 1-methyl-4-nitrophenyl group at position 2. It is a metabolite of the drug thioguanil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of thioguanidines, a monocarboxylic acid amide and a member of nitrobenzenes.'}"
+N#CCCN(CCC#N)c1ccc(C=C2CC(O)(c3ccccc3)NC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxynitrile that is N-(cyanomethyl)pyrrolidine-2,4-diamine in which the amino hydrogen is replaced by a 1-(4-cyanopyridin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a hydroxynitrile, a nitrile, a member of pyrrolidines and a nitrile.'}"
+Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)CC2(O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(3-aminobutyl)-2,6-dimethylpyrrole-3-carbonitrile carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 1, 3 and 5 respectively. It is an enone, a nitrile, a member of pyrroles, a tertiary amino compound, a member of morpholines and a ketone.'}"
+Cc1ccc(NC(=O)CCC(=O)C2CC(=O)CCC2=O)cc1C,CI,0,"{'generated_text': 'The molecule is a dioxo monocarboxylic acid that is a metabolite of dihydrocaffeic acid. It has a role as a human xenobiotic metabolite. It derives from a 3-(3,4-dioxocyclohexane-1-carboxylic acid)propanoic acid. It is a conjugate acid of a 3-[(3,4-dioxocyclohexane-1-carboxylate)]propanoate.'}"
+Cc1ccccc1NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc(S)n1,CI,0,{'generated_text': 'The molecule is an amino acid amide formed from l-cysteine and L-proline residues. It has a role as a metabolite. It derives from a l-cysteine and a L-proline.'}
+CCCCN(CCCC)C(=O)C(=O)C(C#N)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-cyano-1-methylbutyl group. It is a nitrile, a member of benzenes and a nitrile. It derives from an acetonitrile.'}"
+Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)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 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.'}"
+N#CNc1nc(C(=O)Nc2ccc(Cl)cc2)cc(-c2ccccc2)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, while that at position 6 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 phenylureas. It derives from an amiloride.'}"
+N=c1nc2sc3ccccc3c(=O)n2[nH]1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2,5,6-tetrahydro-4H-pyrazolo[3,4-c]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 pyrazoloquinoline and a delta-lactam.'}"
+CCCCCCCCCCCC(=O)C1=C(O)CC(O)CC1=O,CI,0,{'generated_text': 'The molecule is a polyketide that is cyclohex-2-en-1-one substituted by a decanoyl group at position 5 and a hydroxy group at position 2 respectively. It has a role as a metabolite. It is a polyketide and an enol.'}
+O=C(CCCCCCCCCCc1ccccc1)C1=C(O)CCCC1=O,CI,0,"{'generated_text': 'The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and 4-oxocyclohexadecenoyl respectively. It has a role as a metabolite. It is a 1,2-diacyl-sn-glycerol and a cyclohexadecenoylglycerol. It derives from a heptadecanoic acid and a 4-oxocyclohexadecenoic acid.'}"
+Cc1ccc(SCC(=O)C2=C(O)CCCC2=O)cc1,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 methyl group. It has a role as a cofactor. It is a 1,2-benzoquinone and a sulfoxide. It derives from a 1,2-benzoquinone.'}"
+N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1,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 cyclohexyl, methyl, and 3,5-dichlorophenyl 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 pyrazolopyridine, a member of cyclohexanones, a dichlorobenzene, a tertiary carboxamide and an amide fungicide.'}"
+O=C(CCC(CC(=O)c1ccc(Br)cc1)=NO)Nc1ccc(Cl)c(Cl)c1,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 chlorine and bromine, 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 2-hydroxy carboxylic acid, a ketone, an organochlorine compound and a hydroxyether.'}"
+Cc1cccc(C)c1NC(=O)CCC(=O)CC(=O)C(C)C,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-methyl-3-oxopropyl group. It is a cyclohexanone and a ketone.'}"
+CC1=C2C(c3ccccc3)C3C=CC2(c2ccccc23)N(C(=O)C(c2ccccc2)c2ccccc2)C1=O,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-(p-carboxyphenyl)-4-methyl-1,2,3,4-tetrahydroisoquinolin-1(2H)-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 1 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an antipsychotic agent, an anxiolytic drug, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of isoquinolines, a dicarboximide, a member of isoquinolines and a tertiary carboxamide.'}"
+CC1=C2C(c3ccccc3)C3C=CC2(c2ccccc23)N(C(=O)Nc2cccc3ccccc23)C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a methyl group at position 1 and by a cyclohexyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a quinoline alkaloid, a member of cyclohexanols and a tertiary carboxamide.'}"
+CC(SC(=S)N1CCOCC1)c1cc2oc(=O)n(C)c2cc1Cl,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-chloro-4-(methylsulfanyl)benzyl]oxy group at position 2 and by a trimethylsulfanyl group at position 5. It is a member of oxazolidines, a thiocarbonyl compound, an aromatic ether, a member of monochlorobenzenes and a thiocarbonyl compound.'}"
+CC1(C)CC2CC(CC(C)(C)C2=O)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=[N+]([O-])c1ccc(Cc2nc3ccccc3s2)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=C1N=C(Nc2ccccc2Cl)SC1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 2-amino-5-(4-chlorophenyl)-2-nitroimidazole in which the thiol hydrogen is replaced by a 4-chlorophenyl group. It is a member of imidazoles, a C-nitro compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.'}"
+Cc1cc(Cl)ccc1NC(=O)CC1SC(Nc2ccccc2Cl)=NC1=O,CI,0,"{'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-(2,6-dichlorophenyl)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 benzamides, a chloropyridine and a member of benzamides.'}"
+N=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1,CI,0,"{'generated_text': 'The molecule is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)amino]-2-oxoethyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid amide, a member of monochlorobenzenes, a member of imidazoles and a thiadiazolopyridazine.'}"
+Cc1ccc(NC(=O)CC2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a chloro group at position 2, a methyl group at position 6 and a 1-oxo-1,3-thiazol-2-yl group at position 7. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of 1,3-thiazoles, a member of thianthrenes and a member of monochlorobenzenes.'}"
+Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1,CI,0,"{'generated_text': 'The molecule is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-(4-nitrophenyl)-4-oxobutyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a thiadiazolopyridazine, a C-nitro compound, a member of furans, a mononitrogen heterocyclic antibiotic and an imidazole fungicide.'}"
+COc1c(Cl)cc(C(=Cc2c(F)c(F)c(F)c(F)c2F)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N,CM,1,"{'generated_text': 'The molecule is a halobenzoic acid that is 4-halobenzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. It is a halobenzoic acid, a monocarboxylic acid and an organofluorine compound.'}"
+CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1.N,CI,0,"{'generated_text': 'The molecule is a tetrahydrofuranone that is 3-methyl-2-oxo-4-furoic acid substituted at position 5 by a 2-(2-amino-1,3-thiazol-4-yl)propyl group. It is a tetrahydrofuranone, a member of 1,3-thiazoles and a tertiary amino compound.'}"
+Cc1c(C(=O)NCCO)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-],CI,0,{'generated_text': 'The molecule is a C-nitro compound that is a chloride salt containing equal numbers of 2-chloro-6-(nitrooxy)hexahydrophthalic acid (DNCP) cations and dianion. It has a role as a nitric oxide donor. It is a c-nitro compound and a hydrochloride. It contains a N-(2-hydroxyethyl)-6-(nitrooxy)hexahydrophthalic acid.'}
+ON=C1C(=Cc2ccc3c(c2)OCO3)CCCC1C(NO)c1ccc2c(c1)OCO2,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 2-(2-hydroxyethyl)-4-methoxyphenyl group and at position 5 by a 4,5-dihydro-1,3-benzodioxol-5-yl group. A very rare type of isoflavonoid-related 1,2-diaryl-2-alkyl group. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of benzodioxoles, a member of phenols, a monomethoxybenzene and an aromatic ether.'}"
+O=C(Nc1cccc(Cc2cccc(NC(=O)c3ccccc3)c2)c1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxamide that is cyclohexene-1-carboxamide which is substituted at positions 3, 4, and 5 by cyclohexyl, p-methoxyphenyl, and methyl groups, respectively. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a cyclohexenecarboxamide, a member of benzenes and a tertiary amino compound.'}"
+Nc1nc(CC2(O)CCCCC2)cc(-c2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is 1,2,3,4-tetrahydrocyclohexane carrying two amino substituents at positions 2 and 4 as well as a 3-(1,2,4-triazol-1-yl)propyl substituent at position 5. It is a member of cyclohexanols, a member of triazoles and a primary amino compound.'}"
+O=C(CC(O)(c1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccccc1O,CI,0,{'generated_text': 'The molecule is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.'}
+Cc1nc(O)nc(CC(O)(c2ccccc2)c2ccccc2)c1-c1ccccc1,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. It derives from a hydride of a tetralin.'}"
+O=C(CC1Sc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a C-nitro compound that is the dianion resulting from the removal of a proton from each of the nitro groups of tetrahydrophthalic acid. It is a conjugate base of a tetrahydrophthalic acid.'}
+Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)c1,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-(4-methylpiperazin-1-yl)butyl 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 N-acylpiperazine, a hydrazone and a tertiary amino compound.'}"
+CCCCCCC(O)CC=CCCCCCCC(C(=O)OC)=C(O)C(=O)OCC.[NaH],CI,0,{'generated_text': 'The molecule is the sodium salt of 2-amino-2-[(8-carboxyoctadecyl)oxy]octadecanoic acid. It is used as a hapten in immunological investigations. It has a role as an immunological adjuvant. It contains a 2-amino-2-[(8-carboxyoctadecyl)oxy]octadecanoate.'}
+CCC(C)(O)c1cn(-c2cccc(S(=O)(=O)O)c2)nn1,CI,0,{'generated_text': 'The molecule is a sulfonamide and a thiol. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.'}
+CCCC(O)c1cn(-c2cccc(S(=O)(=O)O)c2)nn1,CI,0,{'generated_text': 'The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethyl)(propyl)amino group at position 2. It is a metabolite of the herbicide propyzamide. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid and a secondary alcohol.'}
+CCC(C)(O)c1cn(-c2ccc(S(=O)(=O)O)cc2)nn1,CI,0,{'generated_text': 'The molecule is a sulfonamide and a thiol. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.'}
+O=C(NCc1ccccc1)C1C(=O)C(=O)N(Cc2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is 4-(1H-pyrrol-2-yl)pyrrolidine-2,4-dione substituted by a 3,5-dioxopiperidin-1-yl group at position 3. It is used as an antihypertensive agent. It has a role as an antihypertensive agent and an alpha-adrenergic antagonist. It is a pyrrolopyridine and a member of piperidones.'}"
+CCc1cccc(CC)c1NC(=O)CC1SC(=N)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is pyrimidin-2(1H)-one substituted by an ethyl group at position 4 and a 1-naphthylsulfanyl group at position 5. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of naphthalenes, a member of naphthalenes, a sulfide and a pyrimidone.'}"
+Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(1,3-thiazol-4-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 tertiary alcohol, a member of 1,3-thiazoles, a member of monochlorobenzenes and a biaryl.'}"
+CCc1cccc(C(C)CC)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-tert-butyl-1-oxobutyl substituent.'}"
+N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc23)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)methyl and sulfo groups respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as a prodrug 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, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazines, a member of sulfamides, a monocarboxylic acid amide and an organic sulfonamide. It is a conjugate base of an adefopaquercetin(1+).'}"
+N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(Nc4ccc(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)methyl and sulfo 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 monochlorobenzenes, a sulfonamide antibiotic and a monocarboxylic acid amide.'}"
+N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc(Cl)c23)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 sulfo groups respectively. 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 is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has a role as a protease inhibitor, an EC 3.4.13.19 (membrane dipeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of pyrazines, an organosulfonic acid and a sulfonamide. It is a conjugate acid of a cilastatin(1-).'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)ccc(Cl)c34)cc2)n1,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 sulfonamide, an organochlorine compound, a tertiary amino compound and a sulfonamide antibiotic.'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cccc34)cc2)n1,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-cyclopropyl-1H-pyrazol-3-yl)methyl and [4-(phenylsulfonyl)-5-oxopyrrolidin-1-yl]methyl groups respectively. It is a member of pyrazines, an organochlorine compound, a sulfonamide, a member of pyrazoles, a tertiary amino compound and a sulfonamide antibiotic.'}"
+Cn1cc2c(n1)c(NN=Cc1ccccc1)nn1nnnc21,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 methyl 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 conjugate base of a 1,2-dimethylhydrazine(2+).'}"
+Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(F)cc2)c(N2CCOCC2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione which is substituted at positions 3 and 5 by o-(tetrahydrofuran-2-yl)phenyl and 2-(trifluoromethyl)sulfanyl groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a member of pyrrolidin-2-ones, a tertiary amino compound, a member of furans and an olefinic compound.'}"
+Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccccc2)c(N2CCCC2)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted at positions 2, 3, and 5 by o-(cyclohexyloxy)phenyl, cyclohexylamino, 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 tertiary amino compound, a cycloalkene and an enol ether.'}"
+COc1ccc(C=CC(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCC2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-1-carboxamide which is substituted by a (3-methoxy-4-oxocyclohexyl)nitrilo group at position 3. 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 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazines, a member of cyclohexanones, a secondary carboxamide, a tertiary amino compound and a monomethoxybenzene.'}"
+Cn1nc(-c2ccccc2)c(C(=O)C=Cc2ccc(Cl)cc2)c(N2CCCC2)c1=O,CM,1,"{'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 o-(tetrazol-5-yl)phenyl and carboxamide groups, respectively. It is a non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is a member of pyrrolidines, a monocarboxylic acid amide, an aromatic ketone and a tertiary amino compound.'}"
+Cn1nc(-c2ccccc2)c2c(C=Cc3ccc(F)cc3)onc2c1=O,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-fluorophenyl, 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 monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+).'}"
+Nc1ncnc2c1ncn2COCC=CI,CI,0,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine.'}"
+C#CCOCn1cnc2c(N)ncnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-diaminobutane.'}"
+O=C(N=C(Nc1ccccc1)SCCSC(=NC(=O)c1ccccc1)Nc1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-sulfanyl amide which is substituted by a (2-[(dimethylamino)sulfanyl]methylsulfanyl)methyl 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 pyrazines, an organic sulfide, a tertiary amino compound, a secondary carboxamide and an aryl sulfide.'}"
+Nc1c(-c2nc3ccccc3[nH]2)sc(=S)n1-c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolothiazoles that is 1,2,4-triazolo[1,5-c][1,3]thiazole substituted at positions 3 and 6 by 4-chlorophenyl and methyl groups respectively. It has a role as a chelator. It is a member of triazoles, a member of monochlorobenzenes and a member of thiazoles.'}"
+O=c1sc(-c2nc3ccccc3[nH]2)c(N=Cc2ccccc2)n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine carrying an additional phenyl substituent at position 4 as well as two methyl substituents at positions 3 and 5. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a H1-receptor antagonist, a sedative, an antispermatogenic agent, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of benzotriazines, a N-alkylpyrrolidine and a member of phenylureas.'}"
+S=C(Nc1ccccc1)Nc1[nH]c(=S)sc1-c1nc2ccccc2[nH]1,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-(methylsulfanyl)-2-thienyl group. 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 member of benzothiazoles, a member of thiophenes, a secondary amino compound and an olefinic compound.'}"
+CN1c2ccccc2N(C)C23N(C)c4ccccc4N(C)C12N(C)c1ccccc1N3C,CI,0,"{'generated_text': 'The molecule is an alkaloid that is 1,3,4,4a,5,6,10b-hexahydro-2H,6H-[1,3]dioxolo[4,5-g]quinolino[3,2-a]isoquinoline substituted by geminal methyl groups at position 2 and a methyl group at position 8. Isolated from the marine sponge, Topsentia genetrix. It has a role as an animal metabolite. It is an alkaloid, an organic heterotetracyclic compound and a bridged compound.'}"
+O=C(NC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a 3,5-dichloro-2-(1,3-thiazol-4-yl)phenyl group at position 3. It is a member of thiazoles, a dichlorobenzene, a monocarboxylic acid amide and a member of pyrroles.'}"
+O=C(c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(trifluoromethyl)pyrrole-2-one in which the alcoholic hydroxy group has been converted to the corresponding ketone. It is one of the most potent, competitive, and preferential dopamine D3 receptor antagonists (Ki values are 9.0, 6.6, 7.5, 6.6 and  6.0 for D3 and D4, D1-D2 receptors respectively). It has a role as a dopaminergic antagonist. It is a member of pyrroles and an organofluorine compound.'}"
+O=C(c1ccc(NCN2C(=O)CCC2=O)cc1)c1ccc(NCN2C(=O)CCC2=O)cc1,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 tetrahydrofolate(2-).'}
+N#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C#N)c4)C5=O)cc3C2=O)c1,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 cyano, 3,5-bis(cyano)hexyl, and 5-oxo-4-(trifluoromethyl)phenyl groups, respectively. It is used as the phosphate pro-drug of benazepril. It has a role as a prodrug and an antibacterial drug. It is a benzocycloheptapyridine, a nitrile, a member of cyclohexanones, a member of piperidones, a nitrile, a substituted aniline, a primary amino compound, a benzocycloheptapyridine and a tertiary carboxamide.'}"
+CC(=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc[n+]1[O-],CI,0,"{'generated_text': 'The molecule is an organic sulfide that is N-(pyridin-4-yl)benzene-1-sulfonamide in which the pyridine nitrogen is replaced by a 4-nitrobenzyl group. It has a role as a hapten. It is an organic sulfide, a C-nitro compound and a sulfonamide.'}"
+CC(=NNS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])n1,CI,0,{'generated_text': 'The molecule is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two methyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.'}
+CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1,CI,0,{'generated_text': 'The molecule is an organic cation that is phenyl isoxazolin-2-ium substituted by a nitroso group at position 4. It has a role as a xenobiotic metabolite.'}
+CC(=NNS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of N-(4-methylpiperazin-1-yl)sulfonamide, obtained by protonation of the sulfonamide nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-(4-methylpiperazin-1-yl)sulfonamide.'}"
+C(=CP(c1ccccc1)c1ccccc1)P(C=CP(c1ccccc1)c1ccccc1)c1ccccc1,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 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 organofluorine compound.'}"
+[O+]#C[Ru+]123([O-])(C#[O+])C4=C1C1CC4C2=C13,CI,0,"{'generated_text': 'The molecule is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.'}"
+Brc1ccc(-c2nnc(-c3nn(-c4ccccc4)c4nc5ccccc5nc34)o2)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-(1H-indol-3-yl)phenyl group at position 1 and by a cyclopropyl group at position 3. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is a member of pyrazolopyridines, a member of cyclopropanes and a tertiary alcohol.'}"
+COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(c(C(C)=O)c4C1)CCC5)C3)CCC2,CI,0,{'generated_text': 'The molecule is an acetate ester and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a hydride of a tetracycline.'}
+CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a tetracyclic diterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.'}"
+CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(1),Delta(4)-steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.'}"
+[N-]=[N+]=Nc1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccc(N=[N+]=[N-])cc3)cc(OS(=O)(=O)c3ccc(N=[N+]=[N-])cc3)c2)cc1,CI,0,"{'generated_text': ""The molecule is a pyridinium ion that is the cationic portion of the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye. It is a pyridinium ion, an arenesulfonate oxoanion and a sulfone.""}"
+CCN(CC)CCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccnc1,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, phenyl and methyl substituents at positions 1, 6 and 8 respectively. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of azepinoindoles, a member of benzenes and a tertiary amino compound.'}"
+c1cncc(C2c3[nH]c4ccccc4c3CCN2CCCN2CCCCC2)c1,CI,0,"{'generated_text': 'The molecule is a quinolizidine alkaloid that is 1,2,3,4-tetrahydroquinoline which is substituted by a pyrrolidin-1-yl group at position 2, a methyl group at position 6 and a cyclohexyl group at position 8. It has a role as a plant metabolite. It is a quinolizidine alkaloid, a tertiary amino compound, a cyclic ketone and an organic heterotetracyclic compound.'}"
+c1ccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)cc1,CI,0,"{'generated_text': 'The molecule is a tetracyclic tertiary amino compound that is dextroamphetamine in which the amino hydrogens at positions 1 and 4 are replaced by a methyl group and a 6-(2-cyclopropyl-1,3-dihydropyridin-1(2H)-yl)hexyl group, respectively. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, an environmental contaminant and a xenobiotic. It is a tertiary amino compound, a member of pyridines, a tertiary amino compound and a member of cyclopropanes. It derives from a dextroamphetamine.'}"
+O=C(O)c1ccccc1N=NNc1ccc(C=Cc2ccc(N=NNc3ccccc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH],CA,1,{'generated_text': 'The molecule is an organic sodium salt which is the monosodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring. It has a role as a histological dye and a food colouring. It contains a tartrazine(3-).'}
+Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C(C#N)=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carboxy substituent at the azepine nitrogen, used as an anticonvulsant. It has a role as an anticonvulsant, an EC 3.5.1.98 (histone deacetylase) inhibitor, a mitogen, a glutamate transporter activator, an antimanic drug, an analgesic, a non-narcotic analgesic, an environmental contaminant, a xenobiotic, a drug allergen and a sodium channel blocker. It is a dibenzoazepine and a nitrile.'}"
+O=C1C(c2ccccc2Cl)C2CC=CC2N1O,CI,0,"{'generated_text': 'The molecule is a monoterpenoid that is a bicyclo[3.1.1]heptane substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a member of phenols, a monoterpenoid and a carbobicyclic compound.'}"
+O=C1c2ccc([N+](=O)[O-])cc2[N+](=O)[C-]1c1ccc([C-]2C(=O)c3ccc([N+](=O)[O-])cc3[N+]2=O)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is a red-coloured pigment with antibiotic properties produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an antifungal agent, an apoptosis inducer, an antineoplastic agent, an antifungal agent, a virulence factor, a micronutrient and an antibacterial agent. It derives from a cytosine.'}"
+CCCC[Sn]1(CCCC)OC(=O)c2cccnc2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a pentyl and a hydroxy group at position 2 and by a (1-methylpyrrolidin-1-yl)oxy group at position 5. It is a member of oxazolidines, an organosilicon compound and a tertiary amino compound.'}"
+[N-]=[N+]=Nc1c(Br)c(=O)[nH]c(=O)n1COCCO,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of ethylenediaminediacetic acid, obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of an ethylenediaminediacetic acid.'}"
+Cn1c2c(c3ccccc31)CCN(CCN1CCN(c3ccccc3)CC1)C2=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+).'}"
+Cn1c2c(c3ccccc31)CCN(CCCCN1CCCCC1)C2=O,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine, 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.'}"
+Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3ccccc3)CC1)C2=O,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a palmitoyl substituent at position 1 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 pyrrolidines and a tertiary amino compound. It is a conjugate base of a N-allyl-1-methyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-dione(1+).'}"
+Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3cccc(Cl)c3)CC1)C2=O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is a member of the class of piperazines that is piperazine in which the nitrogens have been replaced by a methyl and a 5-[2-(p-chlorophenyl)ethyl]-1H-benzimidazol-2-yl group respectively. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It is a member of piperazines, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone.'}"
+CC(C)C1N2CCCCC2C2c3[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 propan-2-yl group at position 6 and a methyl group at position 11. It is an aromatic amine, an organic heterotetracyclic compound and a tertiary amino compound.'}"
+c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1,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 methyl group at position 3a, a heptyl group at position 6 and a methylidene 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 acetamides and a pyrroloindole.'}"
+Clc1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methoxypyridin-3-yl)methyl, 2,2-dimethylcyclohexyl, and 5-oxo-2,5-dihydrofuran-3-yl 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 pyridines, a tertiary amino compound, a member of cyclohexanols and an aromatic ether. It is a conjugate base of a pizotifen(1+).'}"
+Clc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methoxypyridin-3-yl)methyl, 2,2-dimethylcyclohexyl, and 5-oxo-2,5-dihydrofuran-3-yl 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 tertiary amino compound, a member of pyridines, an aromatic amine and a cyclic ketone.'}"
+Clc1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methoxypyridin-3-yl)methyl, 2,2-dimethylcyclohexyl, and 5-oxo-2,5-dihydrofuran-3-yl 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 tertiary amino compound, a member of pyridines, an aromatic amine and a cyclic ketone.'}"
+O=[N+]([O-])c1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21,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=[N+]([O-])c1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1,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.'}
+O=[N+]([O-])c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1,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.'}
+CCN(CC)c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methoxypyridin-3-yl)methyl, 2,2-dimethylpiperidin-1-yl, 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 pyridines, a tertiary amino compound, a member of piperidines and an aromatic ether.'}"
+COc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1OC,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 methoxy group at position 3a and a methylenedioxy group across positions 6 and 7. 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 piperidines, an aromatic ether and a tertiary amino compound.'}"
+c1cncc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)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 methyl group at position 2, a heptyl group at position 5 and a dimethylpyrrolidin-1-yl group at position 3. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell membranes and cellular mating. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of acetamides, a pyrroloindole and a tertiary amino compound.'}"
+CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the two tertiary amino functions of tetramethylrhodamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetramethylrhodamine.'}
+C#CCOCn1cnc2c(S)ncnc21,CI,0,{'generated_text': 'The molecule is a member of the class of thiomorpholines that is 2-thiomorpholine-3-carboxylic acid in which the hydrogen attached to the nitrogen is replaced by a prop-2-yn-1-yl group. It is a member of thiomorpholines and a monocarboxylic acid.'}
+c1c2c(cc(-n3nnc4c3CCCCCC4)c1-n1nnc3c1CCCCCC3)CCCCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolotriazines that is 1,2,3,3a,8,8a-hexahydropyrrolo[1,2-a][1,2,4]triazine substituted by a pentyl group at position 8 and a cyclohexyl group at position 11. It has a role as an antiplasmodial drug. It is a member of cyclohexanes, a tertiary amino compound and a pyrrolotriazine.'}"
+CSCC(COC(C)=O)(CSC)c1ccncc1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a 1-(methoxycarbonyl)-2-methylpropyl group at the nitrogen atom. It has a role as a metabolite. It is a monocarboxylic acid amide and an ether.'}
+[ClH2+].c1nc2[nH]cnc2c(=[S+][Fe-2]([S+]=c2[nH]cnc3[nH]cnc23)([S+]=c2[nH]cnc3[nH]cnc23)[S+]=c2[nH]cnc3[nH]cnc23)[nH]1,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of a copper phthalocyanine-disulfonic acid. It is a conjugate acid of a Luxol fast blue MBS (acid form).'}
+O=C1CCCC1(CCSc1ccccc1)C(CCCl)Sc1ccccc1,CI,0,"{'generated_text': 'The molecule is a organosulfur heterocyclic compound and an organochlorine compound. It has a role as an antilipemic drug. It derives from a hydride of a dibenzo[a,d][7]annulene.'}"
+COCCN1C(=O)C(NC(C)=O)C1COC(C)(C)C,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-dimethylbenzoyl groups, respectively. It derives from a uracil.'}"
+CCCCN1C(=O)C(O)(NC(C)=O)C1COC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethyl, 2-isopropyl-5-oxohexan-2-yl and ethoxycarbonyl groups, respectively. It derives from a uracil.'}"
+CC(=O)NC1C(=O)N(C(COCc2ccccc2)c2ccccc2)C1COC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is N-(tert-butylcarbamoyl)-2-(2,4,4-trimethylpentan-2-yl)-2,6-dimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (acetyloxy)carbonyl group. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of oxazolidines, a N-acylurea and a carbamate ester.'}"
+CC1=C(C(=O)NCc2ccccc2)C(C=Cc2ccccc2)C(C(=O)NCc2ccccc2)=C(C)N1,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 methyl 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 monofluorobenzenes, an organofluorine compound, a cyclic ketone and a dicarboxylic acid diamide.""}"
+CC(CCn1[nH]c(=O)ccc1=O)=NNC(=N)N,CI,0,{'generated_text': 'The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of lysergamine. It is a conjugate acid of a lysergamine.'}
+O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NOCCCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a 2,4-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, a member of pyrrolidin-2-ones and a N-hydroxysuccinimide ester. It derives from a succinimide.'}"
+CC(CCn1[nH]c(=O)ccc1=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is an N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a C-nitro compound and a N-oxide.'}
+O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nnc(-c3cccnc3)n12,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-nitro-2-(trifluoromethyl)phenyl group. It is a member of triazoles, a C-nitro compound and a member of benzothiazoles.'}"
+CCOC(=O)C1SC(=Nc2ccc(Cl)cc2)N=C1C,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted by an ethoxycarbonyl group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a carboxylic ester. It derives from an antipyrine.'}
+CCOC(=O)C1SC(=Nc2ccccc2)N=C1C,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted by an ethoxycarbonyl group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a carboxylic ester. It derives from an antipyrine.'}
+CCOC(=O)CC1=NC(=Nc2cc(Cl)ccc2Cl)SC1,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 methyl, acetoxy, and (2-chloro-1,3-thiazol-4-yl)methyl groups, respectively. It has a role as a EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of pyrazoles, a member of thiazoles, an acetate ester and an organochlorine compound.'}"
+NC(=O)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups, while the other is substituted by a carbamoylmethyl group and a chlorine, 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 and a herbicide. It is a member of N-nitrosoureas and an organochlorine compound.'}"
+CCOC(=O)CC1=CSC2=NCCN12,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of 2-(methylsulfanyl)-1,3-thiazolidine-4-carboxylic acid. It is an amino acid ester, a member of 1,3-thiazoles and a methyl ester.'}"
+C=CCN=C1N=C(CC(=O)OCC)CS1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by a methyl group at position 2 and by a (2-thienyl)methyl group at position 5. It is a metabolite of the herbicide thienyl. It has a role as a marine xenobiotic metabolite. It is a member of pyrimidines, a methyl ester and a tertiary amino compound.'}"
+CC(CCn1[nH]c(=O)ccc1=O)=NNC(=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of lysergamine. It is a conjugate acid of a lysergamine.'}
+CCOC(=O)CC1=Nc2ccccc2SC1,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of thiophene with ethanol. It has a role as a metabolite. It is a member of thiophenes and a carboxylic ester. It derives from a thiophene.'}
+O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12,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-nitrophenyl 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 C-nitro compound.'}"
+[O+]#C[Cr]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 rat metabolite isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and a vasodilator agent. It is a rat metabolite, a mouse metabolite and a cofactor.'}"
+Clc1c[nH]c2cccc3nccc1c32,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)C(=CCC1NCCc2c1[nH]c1ccccc21)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is an alpha-amino acid ester that is the ethyl ester of clonixin. It is an alpha-amino acid ester, a member of cyclopropanes and an ethyl ester. It derives from a clonixin.'}"
+CC=C(C1CC2c3[nH]c4ccccc4c3CCN2C(=O)C1C(=O)OCC)[Si](C)(C)C,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-tolyl groups and a hydrogen attached to one of the methyl groups is replaced by a 2,2-dimethyl-1-oxo-1,3-dihydro-2H-pyrrol-2-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrroles, a methyl ester, a diester, a member of oxolanes, an organosilicon compound, a pyrrolopyridine and a cyclic ketone.'}"
+CCOC(=O)C(CCC1c2[nH]c3ccccc3c2CC(C#N)N1C(=O)C(F)(F)F)C(=O)OCC,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 ethoxycarbonyl, methyl, oxo, and trifluoromethyl groups, respectively. It is a quinolone, a methyl ester, a carbamate ester, an organofluorine compound, a secondary amino compound and an ethyl ester.'}"
+CC(C)(C)C1(O)Cc2ccccc2C(=O)O1,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 tert-butyl group at position 2 and a cyclohexyl group at position 6. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a beta-hydroxy ketone and an aromatic ketone.'}"
+CC1=Nc2ccccc2S(=O)(O)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzothiazoles that is 1,3-benzothiazole substituted by a methyl group at position 2. It has a role as a fluorochrome and a flavouring agent. It derives from a hydride of a 1,3-benzothiazole.'}"
+COc1ccc2c(c1)C=C(C(C)(C)C)N=S2(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole-2-thiol in which the hydrogen at position 5 is substituted by a 2-hydroxy-4-methoxybenzyl group. It is a member of benzothiazoles, a monomethoxybenzene and a member of phenols.'}"
+Cc1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(C)cc5)cc4)n3)cc2)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 phenols, a member of cyclohexanones, an enone and a cyclic ketone.'}"
+Cc1nc2ccccc2c(=O)n1-c1ccccc1F,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 organofluorine compound.'}"
+CC(C)(C)C1=Cc2cc3cc(C(C)(C)C)nc(O)c3cc2S(=O)(O)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 2,6-dimethyl-1,3-benzothiazole carrying additional sulfo and 1,2,4-triazol-1-yl substituents at positions 4 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of benzothiazoles, a member of triazoles and a sulfone.'}"
+CC1=C(OCCCl)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21,CI,0,"{'generated_text': 'The molecule is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.'}"
+O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(Cc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccccc4)cc3)cc2)=C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 5alpha-lanosta-8-ene bearing four oxo substituents at positions 1, 2, 4 and 5 as well as a vinyl substituent at position 7. It has a role as an anti-asthmatic drug, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent and an anti-inflammatory agent. It is a cyclic terpene ketone, an enone and a cyclic ether.'}"
+CN(c1ccc(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1)S(C)(=O)=O,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(methanesulfonyl)-2-oxoethyl] substituents and the sulfonyl a 4-sulfophenyl group. It is a sulfonamide and a tertiary carboxamide.'}
+C=CCNC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1,CI,0,"{'generated_text': 'The molecule is a 3-nitrotyrosine comprising tyrosine having a 2-nitrobutyl group attached to the nitrogen. It is a 3-nitrotyrosine, a N-nitro compound, a member of 2-nitrophenols and a N-acyl-amino acid.'}"
+Cc1cccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c1C,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=C(CC1C(=O)Nc2ccccc2S1=O)Nc1cc(Cl)ccc1Cl,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, the methylene hydrogen of which is replaced by a methoxycarbonyl group. A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine.'}"
+Cc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2S1=O,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 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 pyrrolidines and a thiocarbonyl compound.'}
+Cc1cc(Cl)ccc1NC(=O)CC1SC(NC(=O)c2ccccc2Cl)=NC1=O,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 and 4 by trichloromethyl and cyclohexyl groups, respectively. A fungicide, it is used for the control of rice blast. It has a role as an antifungal agrochemical. It is a member of pyrrolidines, a member of cyclohexanones, an organochlorine compound and an amide fungicide.'}"
+CCCCCCCCCCCCCC(=O)NO,CI,0,{'generated_text': 'The molecule is a hydroxamic acid resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the nitrogen of hydroxylamine. It is a conjugate acid of a tetradecanoate.'}
+O=[N+]([O-])c1ccccc1C1SCc2nc3ccccc3n21,CM,1,{'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.'}
+O=[N+]([O-])c1cccc(C2SCc3nc4ccccc4n32)c1,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.'}"
+O=[N+]([O-])c1ccc(C2SCc3nc4ccccc4n32)cc1,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.'}"
+N#Cc1cccc(C2SCc3nc4ccccc4n32)c1,CM,1,"{'generated_text': 'The molecule is a nitrile that is acridine that is substituted by a methyl group at position 2 and by a 2-thienyl group at position 3. 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 thiophenes, a nitrile and a member of thiophenes.'}"
+FC(F)(F)c1cc(C2SCc3nc4ccccc4n32)cc(C(F)(F)F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is thieno[2,3-d]pyridine which is substituted at positions 1, 4, and 6 by m-(trifluoromethyl)phenyl, methyl, and trifluoromethyl groups, respectively. It is a thienopyridine, a member of (trifluoromethyl)benzenes and a tertiary amino compound.'}"
+Fc1ccc(C2SCc3nc4ccccc4n32)cc1Cl,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a chloro 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 organochlorine compound. It derives from a ticlopidine.'}"
+CC(=O)OC1CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)C2(C)C1OC(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 dioxolane, an oxacycle and an organic heterotricyclic compound. It derives from a protubonine A.'}"
+CCCC(=O)OC1C(OC(C)=O)CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)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 7-hydroxy-3-(1,2-dibutyloxy)-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.'}"
+COC(=O)C(=O)CC(=O)CCn1ncc(Cl)c(Cl)c1=O,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is acetylacetone in which a 4-chlorophenyl group and a 2-oxoethyl group replace the two methyl groups. It is a beta-diketone, a member of acetamides, a member of monochlorobenzenes and an olefinic compound.'}"
+O=c1c(=Cc2ccco2)sc2nc3ccccc3n12,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfo group of 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid with the amino group of (2-amino-1-hydroxyethyl)methanesulfonic acid. It is a primary alcohol, a sulfonamide and a member of hydroxylamines. It derives from a 5-(hydroxymethyl)-2-methoxybenzenesulfonic acid.'}"
+O=c1c(=Cc2ccccc2O)sc2nc3ccccc3n12,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.'}"
+S=c1[nH]nc(C(c2ccccc2)c2ccccc2)[nH]1,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 2,4-dimethylsulfanyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a sulfoxide and a dichlorobenzene.'}"
+COc1ccc2c(c1)N1CCc3cc(OC)c(OC)cc3C1C2,CI,0,"{'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 histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It is a member of benzimidazoles, a benzimidazole antifungal drug and an aromatic ether. It derives from a hydride of a 1H-benzimidazole.'}"
+CCN(CC)c1c(C)nnc2c(C)c(-c3ccccc3)nn12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,3,4-tetrazole substituted at positions 1 and 2 by ethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a member of tetrazoles and a tertiary amino compound.'}"
+COC(=O)C1ON(c2ccccc2)C2c3ccccc3-c3ccccc3C12,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine which is substituted by a methylenedioxy group at positions 2 and 3. It is an oxazolidinone, a member of pyridines and an olefinic compound.'}"
+CC1(C)OOC(O)C=C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2,5-dimethylfuran substituted at position 3 by a cyclohex-1-en-1-yl group. It has a role as a metabolite. It is a member of furans, an olefinic compound and a cyclic acetal.'}"
+C1=Cc2ccccc2C(c2ccccc2)=NC1,CI,0,{'generated_text': 'The molecule is a mancude organic heterobicyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterobicyclic parent and a dibenzoazepine.'}
+Cc1nc2n(C)c3ncn(Cc4ccccc4)c3c(=O)n2c1C=CC(C)C,CI,0,"{'generated_text': ""The molecule is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl groups at positions 6 and 9, and by an isopropenyl group at position 5. 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 an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of acetamides.""}"
+CCc1ccccc1NC(=O)C(CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-])=NNS(=O)(=O)c1ccc(C)cc1,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.'}"
+COC(=O)C1=C(OC)C(C(=O)OC)C2(C)C(C(=O)OC)=C(OC)C(C(=O)OC)C12C,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is methyl 2,3,4,5-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by a hydroxy group at position 7, a methoxycarbonyl group at position 3 and a 3-(methoxycarbonyl)phenyl group at position 1. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is an organic heterobicyclic compound, a methyl ester, a member of phenols and a methyl ester.'}"
+NN=c1c2ccccc2c2cc3c(cc12)c(=NN)c1ccccc13,CI,0,"{'generated_text': 'The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 4 and 7. It has a role as a chelator.'}"
+NCC1(N2CCOCC2)C2CCCC21CO,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-(hydroxymethyl)-4-(morpholin-4-yl)propyl group. It has a role as an adrenergic antagonist and a sympathomimetic agent. It is a member of morpholines, a primary alcohol and a tertiary amino compound.'}"
+Nc1c(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc5cc(S(=O)(=O)O)ccc5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc2cc(S(=O)(=O)O)ccc12.[NaH],CM,1,"{'generated_text': 'The molecule is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.'}"
+Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccc(CCc4ccc(N=Nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[NaH],CA,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydroxy-5-sulfophenyl)diazenyl]-6-[(6-sulfonatohexyl)diazenyl]naphthalene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonic acid. It contains a trypan blue(2-).""}"
+Nc1c(N=Nc2ccc(CCc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12.[NaH],CA,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydro-2H-1,2,4-triazin-5-yl)carbonyl]-5-hydroxy-6-[(3-sulfonatopropyl)oxy]-9-(4-[(4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-ylcarbamoyl)amino]-5-hydroxy-6-[(3-sulfonatopropyl)amino]-9-(3-sulfonatopropyl)anhydraphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a trypan blue(2-).""}"
+O=S(=O)(O)c1ccc2c(N=Nc3ccc(CCc4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)ccc56)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)ccc2c1.[NaH],CM,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,1-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye and a fluorochrome. It contains a trypan blue(4-).""}"
+C#CCNC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,CI,0,{'generated_text': 'The molecule is a tetrapeptide that consists of N-butyl-L-lysine having a hex-4-enoyl group attached to the alpha-nitrogen and a [2-(acetylamino)ethoxy]acetyl group attached to the alpha-nitrogen. It is a tetrapeptide and a acetylenic compound.'}
+C#CCNC(=O)ON1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a prop-2-yn-1-yl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.'}"
+C=CCNC(=O)ON1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a prop-2-en-1-yl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.'}"
+C=CCN(N=O)C(=O)ON1C(=O)CCC1=O,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.'}
+C(=C1CCCC(=Cc2ccccc2)C1=NNc1ccccc1)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 3, 4, and 5 are replaced by N-phenylcyclohexyl, p-tert-butylphenyl, and cyclohexyl groups, respectively. It is a member of pyrazoles, a tertiary amine and a member of cyclohexanols.'}"
+CCN(CC)c1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1.[I-],CI,0,{'generated_text': 'The molecule is an organic iodide salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is a tertiary amine and an organic iodide salt. It contains a tetramethylrhodamine ethyl ester(1+).'}
+COc1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(OC)cc3)C2=O)cc1.[I-],CI,0,"{'generated_text': 'The molecule is an organic iodide salt that has N-methyl-3-[(1-methoxy-2-methylnaphthalen-1-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-5-ium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic iodide salt and a quaternary ammonium salt. It contains a pyrazolo[3,4-d]pyrimidin-5-ium.'}"
+CSc1ccc(C=C2C[N+](C)(C)CC(=Cc3ccc(SC)cc3)C2=O)cc1.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is a 1-(4-methoxy-3-methyl-1-(methylsulfanyl)cyclohexa-2,5-dien-1-ylidene)-1-methyl-1-(4-methylpent-3-en-1-yl)-2-methylpropanoate in which the chiral centre has R configuration. It is an enantiomer of a (S)-quaternary ammonium.'}"
+CCCCCCCCCCCCCCCCN[Si](NCCCCCCCCCCCCCCCC)(NCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCC.Cl,CI,0,{'generated_text': 'The molecule is an organosilicon compound that is a methyl sulfide in which the hydrogens attached to the Si atom have been replaced by methyl groups. It has a role as an anti-inflammatory agent. It is an organosilicon compound and a methyl sulfide.'}
+CCOC(=O)C(=O)Nc1cccc(Cl)c1C,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 ethyl ester and a member of monochlorobenzenes. It derives from a clofibric acid.'}
+C[PH]1(C)CC[PH](c2ccccc2)(c2ccccc2)[Ni-2]1([ClH+])[ClH+],CI,0,"{'generated_text': 'The molecule is the trichloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.'}"
+[O+]#C[Mo+2]1234(C#[O+])(C#[O+])([CH-]c5ccccc5)C5=C1[C-]2C3=C54,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the bis-choline 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 (11)C-modified compound. It contains an (11)C-choline.'}"
+O=C([OH+][Mo+2]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the tetrakis(N,N,N-trifluoromethyl) salt of ethambutol. A muscarinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests. It has a role as a muscarinic acetylcholine receptor agonist and an insecticide. It is a quaternary ammonium salt and an organofluorine compound. It contains an ethambutol.'}"
+c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phosphomelonate that is the dianion resulting from the formal condensation of the thiol group of all-trans-hexaprenyl diphosphate with the carboxy group of hexaprenol. It is a phosphomelonate and a member of octahydronaphthalenes. It is a conjugate base of a hexaprenyl diphosphate(3-).'}
+CN1[PH](F)(F)[Ni-2]2([PH](c3ccccc3)(c3ccccc3)c3ccccc3)[PH](F)(F)N(C)[PH](F)(F)[Ni-2]([PH](c3ccccc3)(c3ccccc3)c3ccccc3)([PH]1(F)F)[PH](F)(F)N(C)[PH]2(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphoramidates that is 1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)-N-methylpiperidin-4-amine in which the dihydrogen atom of the resulting molecule has been replaced by a dimethylamino group. It is a member of phosphoramidates, a N-methylpiperidinol and an organofluorine compound.'}"
+C[PH]1(C)CC[PH]2(C)CC[PH](C)(C)[Cr]12(C#[O+])(C#[O+])C#[O+],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.'}"
+[I-][Pd-2]([I-])([PH](N1CCOCC1)(N1CC1)N1CC1)[PH](N1CCOCC1)(N1CC1)N1CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of phosphoramides that is a hapten and transition state analogue containing morpholin-4-yl, methoxy and cyclohexyl residues. It has a role as an immunological adjuvant. It is a member of morpholines, a phosphoramide and an organoiodine compound.'}"
+[I-][Pd-2]([I-])([PH](N1CC1)(N1CC1)N1CC1)[PH](N1CC1)(N1CC1)N1CC1,CI,0,"{'generated_text': 'The molecule is a tetramine and a member of tetramines. It has a role as a mouse metabolite. It is a conjugate base of a tetramethyl-5,11-dihydrotetramine(2+).'}"
+[O+]#C[Fe+]12(C#[O+])(C#[O+])[P-]3(c4ccccc4)c4ccccc4[P-]1(c1ccccc1)[Fe+]32(C#[O+])(C#[O+])C#[O+],CI,0,"{'generated_text': 'The molecule is a phosphorus oxoanion, a cyanine dye and a quaternary ammonium ion. It has a role as a fluorochrome.'}"
+Oc1ccccc1C=Cc1csnn1,CI,0,{'generated_text': 'The molecule is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It derives from a thiophenol.'}
+CC(=NNC(=O)c1ccccc1O)C1=CNc2ccccc2S1,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-hydroxyphenyl, hydroxy 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 horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and a non-narcotic analgesic. It is a member of pyrazoles and a member of phenols.'}"
+Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-chloro-2-oxo-1,2-dihydroindole-3-carboxylic acid with the secondary amino group of piperidine. It has a role as a metabolite. It is a N-acylpiperidine, an aromatic amide, an organochlorine compound, a secondary carboxamide and a monocarboxylic acid amide.'}"
+CCc1cccc(C)c1NC(=O)CCc1nnc(SC)o1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-2-(methylsulfanyl)pentanoic acid with the amino group of ethylamine. It has a role as a Sir1 inhibitor. It is a monocarboxylic acid amide and an aliphatic sulfide.'}
+CCc1cccc(C(C)C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)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.'}
+CC(=NNC(=O)C(N)=O)C1=C(C)Nc2ccccc2S1,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a methyl group and at position 4 by a p-(dimethylamino)phenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a pyridazinone, a primary arylamine and a methyl ketone.'}"
+CCOC(=O)C1(c2ccccc2)CCC(=O)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted by an ethoxycarbonyl group at position 1 and by a propanoyl group at position 4 respectively. It has a role as a metabolite. It is a cyclohexanone and a ethyl ester.'}"
+CCOC(=O)C1(c2ccccc2)CCCNCC1,CI,0,"{'generated_text': 'The molecule is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+).'}"
+O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1cccc2ccccc12,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.'}"
+CCOc1ccc(NC(=O)C(=O)CC(=O)C2=C(C)Nc3ccccc3S2)cc1,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is acetylacetone in which a 4-substituted benzoyl group is attached to the carbon of the acetyl group. It is an oxo monocarboxylic acid, a beta-diketone, a member of acetamides and a monothiocarboxylic acid. It derives from an acetylacetone.'}"
+C(=Cc1csnn1)c1cccnc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a tetrahydropyrimidin-2-yl group at position 3. It has a role as a metabolite. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.'}
+Nc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1,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 2,4-dichlorophenyl group and at position 6 by an oxo group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.'}"
+Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 1,3-oxolane substituted by a 4-chlorophenyl group at position 2, a hydroxy group at position 4 and an oxo group at position 6. It is a member of monochlorobenzenes, an aromatic ketone, a member of phenols and an oxo monocarboxylic acid.'}"
+Cc1nnc(NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)n1N,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 cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein-tyrosine kinase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is a pyrazolopyridine, a member of cyclopentanes and an aromatic amine.'}"
+Nn1c(NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)n[nH]c1=S,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 o-(tetrahydrofuran-2-yl)phenyl 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, a member of furans, a pyridazine, a thiadiazole antifungal agent and a thiadiazole antifungal agent.'}"
+CCc1cccc(CC)c1NC(=O)C(=O)Cc1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 1 and 5 by a methyl and a 2-oxo-1,3-oxazol-4-yl groups, respectively. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a member of 1,3-oxazoles, a cyclic ketone and an aromatic ketone.'}"
+CCc1cccc(C)c1NC(=O)C(=O)Cc1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 1 and 5 by a methyl and hydroxy group, respectively. It has a role as a metabolite. It is a member of cyclohexanones, a beta-lactam, an aromatic ketone and a secondary amino compound.'}"
+COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3N1CC2,CI,0,{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a member of beta-carbolines and a member of phenols.'}
+O=C(c1cccc(C(=O)N(c2ccccc2)c2ccccc2)n1)N(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a benzyl group at position 3,5 and 6, and by an isoquinolin-7-yl group at position 4. 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 pyrazines, a N-acylpiperidine, a tertiary amino compound, a member of benzenes and a substituted aniline.'}"
+CCOC(=O)C(=O)Nc1ccccc1C(F)(F)F,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 substituted by a trifluoromethyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of acetamides, a member of (trifluoromethyl)benzenes and an ethyl ester. It derives from an acetamide.'}"
+O=[N+]([O-])c1cc(-c2nc(=S)[nH][nH]2)ccc1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir 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 nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium.'}"
+CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)CC,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is ethyl ester of N-[(1-acetylcyclohexyl)carbamoyl]carbamic acid. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a member of acetamides.'}"
+CC(C)=CCCC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C,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 4,5-dihydro-1H-indol-3-yl, methyl, and methyl groups, 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 quinolines, an organosulfur compound, a tertiary amino compound and an olefinic compound.'}"
+CC(C)(C)OC(=O)NC(Cc1ccccc1)CN1CCCC1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the tert-butyl ester of 4,6-di(morpholin-4-yl)piperidin-1-yl]acetic acid. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a member of morpholines, a carbamate ester, a tert-butyl ester, a member of morpholines and a tert-butyl ester.'}"
+CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of retinoid acids that is retinoic acid in which the hydrogens at position 4 have been replaced by a methyl, methyl, and 2-methylpentaprenyl groups. It is a retinoid, a monocarboxylic acid and a member of naphthalenes. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 4-(methyl,methyl, and a 4-(methylpentaprenyl)retinoate.'}"
+CCN(CC)c1ccc(N=Nc2ccc(-c3nc4cccn(C)c-4n3)cc2)cc1.I,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(diethylamino)ethyl group at position 1 and by a pyridin-4-yl group at position 3. 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 and a drug metabolite. It is a member of pyrazoles, an organoiodine compound, a member of pyridines, a tertiary amino compound and an aromatic amine.'}"
+Cc1cccc(C(C)(C)C)c1NC(=O)CCc1n[nH]c(=S)o1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(trimethylsilyl)tetrahydrofuran-2-carboxylic acid with the amino group of thioacetate. 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 member of thioacetates, a member of pyridines and a thioester.'}"
+CCCCCCN(N)C(=O)CC#N,CI,0,{'generated_text': 'The molecule is a nitrile that is pentanenitrile substituted by a carbamoyl group at the N atom. It has a role as a metabolite. It is a nitrile and a monocarboxylic acid amide. It derives from a pentanenitrile.'}
+O=C(NNC(=O)c1cc(C=Cc2cccc([N+](=O)[O-])c2)nc(S)n1)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(5-nitro-2-furyl)amino]-2-methylbutanoic acid with the amino group of thioacetate. 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 furans, a C-nitro compound, a member of furans, a monocarboxylic acid amide, an aromatic amide and a member of thioacetates.'}"
+N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-hydroxyethyl)pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by trichloromethyl, 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 pyrroles, a nitrile, a dichlorobenzene, a benzamide fungicide and a monocarboxylic acid amide.'}"
+C#CCN(N=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-(2-phenylethyl)propanoate. It has a role as a bacterial metabolite. It is a carbamate ester, a tertiary amino compound and a carbamate ester.'}"
+CC1(C)C(CO)C(CO)C1n1cnc2c(N)ncnc21,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydroisoquinolines that is tetrahydroisoquinoline which is substituted by a methyl group at position 1 and by a [2-(hydroxymethyl)ethyl]nitrilo group at position 4. It is a metabolite of the agrochemical ectopara. It has a role as a marine xenobiotic metabolite. It is a member of tetrahydroisoquinolines, a member of guanidines, a member of tetrahydroisoquinolines and a primary alcohol.'}"
+Cc1cc(O)nc(CNC(=O)Cc2ccccc2)n1,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 oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.'}"
+CC1(c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)NC(=O)C1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 2,4-dicyano-3-oxobutan-2-yl group. It is a nitrile, a beta-amino acid and a cyclic ketone. It derives from an acetonitrile.'}"
+CC1(c2ccccc2Cl)C(C#N)C(=O)NC(=O)C1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,6-dichlorobenzoyl group. It is a nitrile, a member of benzamides and a dichlorobenzene. It derives from an acetonitrile.'}"
+O=C1[OH+][Cu-5]234([O+]=C(c5ccco5)C=[N+]2c2ccccc21)[O+]=C(c1ccco1)C=[N+]3c1ccccc1C(=O)[OH+]4,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.'}"
+O=[N+]([O-])c1ccc(C(Cl)C(Cl)c2ccc(C(Cl)C(Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a chlorobenzene, a member of calcium salts and a nitrate ester. It has a role as a fluorochrome. It derives from a 1,3,5-tritrate.'}"
+O=C1OC(C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)OCC2O)C2OC(=O)c3c(c(O)c(O)c(O)c3C2O)-c2c1cc(O)c(O)c2O,CA,1,"{'generated_text': ""The molecule is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.""}"
+O=C1C2CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a palmitoyl substituent at position 1, a cyclopropylmethyl substituent at position 3 and two phenyl 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 cyclopropanes and a tertiary amino compound. It is a conjugate base of a N-cyclopropyl-N-methylpiperazine(1+).'}"
+Cl.O=C1C(=Cc2ccccc2)CN(C(=O)CCN2CCOCC2)CC1=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of terephthalamide and hydrogen chloride. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It contains a terephthalamide(1+).'}"
+C=CC1(c2ccccc2Cl)NC(=COCC)CO1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is 1-benzamide substituted by a chloro group at position 4 and a 2-methoxyethyl 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 benzamides, a member of monochlorobenzenes and a member of benzamides.'}"
+O=C(Sc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1,CM,1,"{'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-phenyl-1,2,4-triazol-1-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 triazoles, a primary amino compound, a C-nitro compound and an organic sulfide.'}"
+C=CCn1c(=O)c(C(=O)NC(=O)OCC)cn(C2CCCCC2)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethyl, oxo, and 3,5-dioxo-4-(prop-2-en-1-yl)benzoyl groups, respectively. It derives from a uracil.'}"
+S=C(NN=Cc1ccccc1)Nc1ccc(Oc2ccc(NC(=S)NN=Cc3ccccc3)cc2)cc1,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 pyrazoles, a member of naphthalenes, a member of pyrazoles and a heteroaryl hydroxy compound.""}"
+O=C(O)c1c2c(cc3c(=O)c4ccccc4[nH]c13)CCCC2,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite. It is a quinoline alkaloid, a cyclic ketone, an organic heterotetracyclic compound, a tertiary amino compound and an oxacycle. It derives from a carbamazepine.'}"
+Cc1cc2c(=O)cc(-c3ccncc3)oc2c(C(=O)O)c1C,CI,0,"{'generated_text': 'The molecule is a chromanone that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by oxo groups at positions 3 and 5. It is a chromanone, a member of phenols and a monocarboxylic acid.'}"
+CCC12CCC(=O)N3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3-(2-cyclohexyl-3-hydroxypropyl)-2-methoxybenzoic acid with the hydroxy group of methyl tartaric acid. It is a methyl ester, a member of cyclohexanols, a tertiary amino compound and an aromatic ether. It derives from a 3-(2-cyclohexyl-3-hydroxypropyl)-2-methoxybenzoic acid.'}"
+CCOC(=O)NC(=O)c1cn(CCSCCOC(=O)NCCCCCCNC(=O)OCCSCCn2cc(C(=O)NC(=O)OCC)c(=O)n(C)c2=O)c(=O)n(C)c1=O,CI,0,{'generated_text': 'The molecule is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.'}
+O=C(Nc1nc(S)c2c(ncn2CCOC(=O)c2ccccc2)n1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6-(Boc-amino)pyridin-2-yl]sulfanyl-1,3-thiazolidine-2,4-dione. 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 thienotriazolodiazepine, a member of pyridines, a carboxylic ester and a tertiary amino compound.'}"
+Nc1nc(S)c2c(ncn2CCO)n1,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.'}
+Nc1nc(O)c2c(ncn2CC(O)CO)n1,CI,0,"{'generated_text': 'The molecule is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a hydroxymethyl group at position 4 and a hydroxymethyl group at position 5. It is a metabolite of the drug hydroxychloroquine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolotriazine and a diol.'}"
+O=c1nc(NC2CCCCO2)ccn1CCO,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-hydroxyethyl group at position 2 and by a pyridin-4-yl group at position 5. It is a member of pyrrolidines, a primary alcohol and a member of ethanolamines.'}"
+Nc1nc(O)c(N=O)c(NCCO)n1,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.'}"
+CC1CC2=C(C(=O)O1)C(c1ccccc1)Nc1ccccc1N2,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 2, and 5 by methyl, hydoxyamino, and phenyl 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 pyrazolopyridine and a tertiary amino compound.'}"
+CCOC(=O)N1CCN(P(=O)(Nc2ccc3[nH]c(NC(=O)OC)nc3c2)Oc2ccccc2)CC1,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-(ethoxycarbonyl)ethyl group. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of phosphonic acids and a carbamate ester. It derives from a methylphosphonic acid.'}
+CC(=NNC(=O)C(N)=O)C(CC(C(=O)Nc1ccccc1C)C(C)=NNC(=O)C(N)=O)C(=O)Nc1ccccc1C,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 antibacterial drug. It is a cyclic desferrioxamine, a macrocycle and a pyridone.'}"
+CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2ccccc2O)C(C(=O)Nc2cccc(Cl)c2)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-hydroxy-3-methylpyrrole-2-carboxamide in which the hydrogen of the hydroxy group at position 3 is replaced by a 3,5-dichlorophenyl group. It is a member of pyrroles, a member of phenols, a dichlorobenzene, a tertiary carboxamide and a secondary carboxamide.'}"
+CCOc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OCC)C1c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dimethylmorpholin-4-yl)pyridine-2-carboxylic acid with the amino group of benzylamine. 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 morpholines, a monocarboxylic acid amide, a member of morpholines, a tertiary amino compound and an aromatic amide.'}"
+CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a 4-(trimethylammonio)-2-hydroxyphenyl group, while the other is substituted by a 3-(trimethylammonio)-4-hydroxyphenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.'}"
+COC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)I,CA,1,{'generated_text': 'The molecule is a zwitterion resulting from the transfer of a proton from the guanidino group to the ethanol group of the anti-hypertensive agent glycylglycine. The major species at pH 7.3. It is a tautomer of a glycylglycine.'}
+COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br,CI,0,{'generated_text': 'The molecule is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil.'}
+COC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Cl,CM,1,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-chloro-2-methoxybenzoic acid with the amino group of 1-(2-amino-2-oxoethyl)-2,5-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 monocarboxylic acid amide.'}"
+Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)NC1C2CC3CC(C2)CC1C3,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (cyclohexylamino)methyl group at position 2 and a 2-(1,3-benzothiazol-2-yl)ethyl group at position 3. It is a member of benzothiazoles, a monocarboxylic acid and an oxo monocarboxylic acid.'}"
+CCOC(=O)C(=O)NNc1nc2c(s1)C(=O)c1ccccc1C2=O,CI,0,{'generated_text': 'The molecule is a penicillanic acid 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 penicillanic acid ester and an ethyl ester. It derives from a benazolin.'}
+O=C(Cc1nc2ccccc2s1)C(=O)Nc1ccccc1C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[(2-trifluoromethyl)phenyl]cyclohexanecarboxylic acid with the amino group of methylamine. It is a monocarboxylic acid amide, an organofluorine compound, a member of thiophenes and a member of (trifluoromethyl)benzenes. It derives from a cyclohexanecarboxylic acid.'}"
+CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2ccco2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidones that is 4-amino-5-hydroxy-2-methylpyrimidin-2-one in which the hydrogen at position 6 by a 1-(5-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)-3-methyl-2-oxoprop-1-en-3-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an enone, a ring assembly and a hydroxypyrimidine.'}"
+CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1,CI,0,"{'generated_text': ""The molecule is a pyrazolone that is a derivative of alanine in which the alpha-amino group of the alanine has been substituted by a [(4-nitro-5-methylpyridin-2-yl)carbamoyl]amino group and in which the carboxamide nitrogen of the alanine has been substituted by a 4,5-dimethyl-2-oxo-1,3-oxazolidin-3-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 1,3-oxazoles, a pyrazolone, a member of pyridines and a secondary carboxamide.""}"
+CCOc1ccc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3ccc(OCC)cc3)C2c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is ethyl pyrrole-2,4-dione which is substituted at positions 3 and 6 by 2-(4-nitrophenyl)ethyl and 3,5-dimethyl-4-oxo-4-(propan-2-yl)phenyl groups, respectively. It is a C-nitro compound, an ethyl ester, a member of pyrroles and a tertiary carboxamide.'}"
+CCOC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the ethyl ester of (1,2,4,6-tetrahydropyridin-1(2H)-yl)acetic acid. It is a tertiary amino compound, a carboxylic ester, a member of pyridines and an ethyl ester.'}"
+CC1=C(C(=O)Nc2c(C)cccc2C)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2c(C)cccc2C)=C(C)N1,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 ureas, a pyrrolopyridine, a member of cyclopropanes and a tertiary carboxamide.'}"
+CC(=O)C=Cc1ccc(C2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)cc1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a hydroxy group at position 3 and a 6,6-dioxo-1,2,3,4-tetrahydropyridin-3-yl group at position 4. Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a quinoline alkaloid, a quinolone, a monocarboxylic acid amide, an olefinic compound, an organic heterotetracyclic compound and a member of pyridines.'}"
+COc1cccc(C2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloquinolines that is 11-hydroxy-2-oxo-1,2,3,4,10,19-hexahydropyrrolo[2,3-b]quinoline-3,14-dione carrying two additional hydroxy substituents at positions 4 and 10. It is a pyrroloquinoline, a cyclic ketone, an aromatic ether, a beta-diketone and a primary alcohol.'}"
+O=C1C=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a 1,3-dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by nitro groups. 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 and a calcium channel blocker. It is a 1,4-benzodiazepinone and a C-nitro compound.'}"
+O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C1=O,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 oxo and phenyl 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 pyrroles, a sulfone and a gamma-lactam.'}"
+NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-oxoethyl group. 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 and a drug allergen. It is a sulfone, a substituted aniline and an aromatic ketone. It derives from a benzophenone. It is a conjugate acid of a sulfone(1-).'}"
+O=C1C=C(Nc2ccccc2C(=O)c2ccccc2)c2ccccc2C1=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 methyl group at position 2 and an isoquinolin-7-yl group at position 3. 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, an antimicrobial agent and an Aspergillus metabolite. It is a member of pyrroles, a monocarboxylic acid and an alkaloid.""}"
+Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,CI,0,{'generated_text': 'The molecule is a proline derivative that is 4-(phenyl)-L-proline in which the hydrogen at position 2 on the phenyl ring is replaced by a methyl group. It is a proline derivative and an alpha-amino acid. It is a tautomer of a 2-[(1S)-1-(4-methylphenyl)-L-proline].'}
+O=C1C=C(Nc2cccnc2)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-dione substituted at position 2 by a cyclohexyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent.'}"
+O=C1C=C(NCCc2ccccc2)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a quinoline having a hydroxy group at the 4-position and an N-methyl substituent. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols and a quinoline.'}"
+CCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,CI,0,"{'generated_text': 'The molecule is a prodrug that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by ethoxymethyl, oxo, and 3,5-dioxocyclohexyl groups, respectively. It is an agonist at oestrogen receptor sites. It has a role as an oestrogen, a prodrug, a xenobiotic and an environmental contaminant. It is a member of pyridines, a prodrug and a cyclic ketone.'}"
+O=C1C=C(Nc2ccc(Br)cc2)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles carrying bromo and phenyl substituents at positions 3 and 4 respectively. It has a role as a muscarinic antagonist and a serotonergic antagonist. It is a member of pyrroles, a member of bromobenzenes and a member of benzenes.'}"
+CC1=[N+]2[N-]C(N)=[S+][Ga-3]234([S+]=C(N)[N-][N+]3=C(C)c2cccc[n+]24)[n+]2ccccc21.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).'}
+CCN(CC)CCCC(C)Nc1c(Sc2cnc3cc(Cl)ccc3c2NC(C)CCCN(CC)CC)cnc2cc(Cl)ccc12.Cl,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 tetrahydropyridin-4-yl, dimethylamino, and tert-butyl groups, respectively. It is a fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of quinolines, a tertiary amino compound, a carbohydrazide, an organic sulfide and a tertiary amino compound.'}"
+C=C1CC2(OC1=O)c1ccccc1CCc1ccccc12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 2H-pyran-2-one substituted by a methyl group at position 4 and a 3-oxopropyl group at position 5. It has a role as a human metabolite. It is a member of cyclopropanes, a cyclic ketone and an enone.'}"
+NC(=O)Cn1c(=O)[nH]c(=O)c2[nH]cnc21,CI,0,"{'generated_text': 'The molecule is an organic anion resulting from the deprotonation of the enol moiety of 5-aminomethyl-2-oxo-1,2,3,4-tetrahydroisoquinoline. The major species at pH 7.3. It is a conjugate base of a 5-aminomethyl-2-oxo-1,2,3,4-tetrahydroisoquinoline.'}"
+O=C(O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1,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 a cyclohexyl group at position 5 and a hydroxy group at position 6 (the 5S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrazines, a cyclic ketone, a member of phenols and a tertiary alpha-hydroxy ketone.'}"
+Cn1c(=O)c2[nH]cnc2n(CC(N)=O)c1=O,CI,0,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an N-methyl substituent. It is a pyrrolopyrimidine and a pyrrolopyrimidine. It derives from a 7-carboxy-7-deazaguanine.'}
+CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)C2(O)CCCC12C(=O)OCC,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3-(2-carboxyethyl)-1-methylpyrazol-5-ol with ethanol. It has a role as a proherbicide. It is a member of pyrazoles, a member of pyridines, an ethyl ester and a methyl ester.'}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(CN3C(=O)c4ccccc4C3=O)OC2=O)cc1,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 p-cyanophenyl and cyano groups, respectively. It is a non-nucleoside reverse transcriptase inhibitor with activity against HIV-1. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrazolooxadiazepine, a nitrile, an epoxide, a tertiary amino compound, a secondary amino compound and an aromatic ketone.'}"
+COc1cccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at positions 1, 4, and 5 by cyano, 3,5-bis(methoxy)phenyl, and 5-chloro-2-hydroxy-4-methoxyphenyl groups, respectively. It is a pyrrolopyridine, a nitrile, a C-nitro compound, an aromatic ether, a member of monochlorobenzenes and a member of pyrrolidines.'}"
+CCSc1nc2n(c(=S)n1)CCN2C.I,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is 1,3-thioxanthene in which the hydrogen attached to the nitrogen is replaced by an iodine atom. It has a role as a central nervous system stimulant. It is a member of thioxanthenes and an organoiodine compound.'}"
+O=C(COc1ccc(Br)cc1Br)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazole substituted at positions 2 and 5 by 4-bromophenyl and 4-nitrophenyl groups respectively. It is a member of 1,3-oxazoles, an organobromine compound, a C-nitro compound and a member of bromobenzenes.'}"
+O=C(COc1ccccc1Cl)N1N=C(c2ccccc2)CC1(O)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 3, 4, and 5 are replaced by N-(p-chlorophenyl)ethyl, methyl, and hydroxy groups, respectively. It is a member of pyrazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2ccccc2)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 butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1(O)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 3, 4, and 5 are replaced by N-(p-chlorophenyl)ethyl, methyl, and hydroxy groups, respectively. It is a member of pyrazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)CC1(O)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 3, 4, and 5 are replaced by N-(p-chlorophenyl)ethyl, methyl, and hydroxy groups, respectively. It is a member of pyrazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is m-xylene bearing a nitro substituent at position 2. It has a role as a reagent. It is a member of benzenes and a C-nitro compound.'}
+CN(C)c1ccc(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is an enone that is 1H-indole substituted by a 3,4-dimethylphenyl group at position 3, a cyclopropyl group at position 1 and a dimethylpyrrolidin-1-yl group at position 5. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of cyclopropanes, an enone, a tertiary amino compound and an aromatic ketone.'}"
+COc1ccc(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)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 methoxy group at position 5 and a 3-(1,2-cyclohexen-1-yl)prop-1-en-1-yl group at position 2 respectively. It has a role as a metabolite. It is a member of cyclohexenones, an enone and an ether.'}"
+O=C(C(=Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester that is methyl cyclohex-1-ene-1-carboxylate substituted by a phenyl group at position 1 and a phenyl group at position 3. It has a role as an anti-inflammatory agent, a plant metabolite and an antineoplastic agent. It is a cyclohexenecarboxylate ester and an enone.'}"
+CCCCNc1nc(C#N)c(N)s1,CI,0,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a methylthio group and at the 4-position by an ethyl group. It is a nitrile and a thiocarbonyl compound. It derives from a hexanenitrile.'}
+COc1ccc(Nc2nc(C#N)c(N)s2)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 amino and cyano groups respectively. It has a role as a metabolite. It is a member of thiadiazoles, a nitrile and a primary amino compound.'}"
+N#Cc1nc(Nc2ccc(Cl)cc2)sc1N,CI,0,{'generated_text': 'The molecule is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.'}
+CC(=O)OC1C(C)CC2C(C)COC3(C)CCC=C(C)CC4OC3C2C41,CI,0,"{'generated_text': 'The molecule is an acetate ester that is the acetyl derivative of p-xylene. It is an acetate ester, a member of cyclopropanes and a cyclic ether.'}"
+C=C(C=NN(C)C)CC1c2c(O)ccc3cccc(c23)N1S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxindoles that is 5-ethenyl-3-methylidene-1,3-dihydro-2H-indol-2-one which is substituted at position 5 by a (4-methylphenyl)methylidene group and at position 2 by a p-(methylsulfonyl)phenyl group. An Aurora B kinase inhibitor, it is used to inhibit a variety of defects including those affecting morphology and egg laying. It has a role as an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles, an enone and a sulfone.'}"
+COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OC)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of p-(aminomethyl)-3-[(3,5-dimethylpyridin-2-yl)oxy]benzoic acid with methanol. It is a methyl ester and a member of pyridines. It derives from a p-(aminomethyl)-3-[(3,5-dimethylpyridin-2-yl)oxy]benzoic acid.'}"
+CC(C)COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OCC(C)C)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyridine alkaloid that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-methylpropanoyl)oxy group at positions 2 and 6 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 a pyridone, an acetate ester, a member of pyridines, a methyl ester and a secondary alcohol. It derives from a hydride of a pyridine.'}"
+CCC(C)COC(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(C(=O)OCC(C)CC)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxylic acid which is substituted by a methyl group at position 3 and by a [2-(diethylamino)ethoxy]carbonyl group at position 5. It is a metabolite of the prodrug pyrazine-2-carboxylate. It has a role as a drug metabolite. It is a member of pyrazines, a fatty acid ester, a dicarboxylic acid monoester, an ether and a tertiary amino compound.'}"
+COc1cccc2c1[OH+][Ni-2]1([O+]=C2)[O+]=Cc2cccc(OC)c2[OH+]1,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 cyclohexyl, methyl, and methoxy groups, respectively. It has a role as an antibacterial agent and an antifungal agent. It is an aromatic ether, a member of quinolines, an organoiodine compound and a tertiary amino compound.'}"
+COc1cccc2c1[OH+][Ni-3]1(O)([n+]3ccccc3)[S+]=C(N)[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 amino substituent at position 3 and two oxido substituents at positions 1 and 4. It has a role as an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is a N-oxide, a member of benzotriazines and an aromatic amine. It derives from a 1,2,4-benzotriazine.'}"
+COc1cccc2c1[OH+][Mn+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.'}
+COc1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1-c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1OC.[NaH],CM,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydroxy-5-methoxy-4-oxo-5,5-dihydro-1H-pyrazol-5-yl)methyl]dihydropyrazol-5-ol. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a 3,3'-[(3,3'-dihydroxy-5-methoxy-4-oxo-5,5-dihydro-1H-pyrazol-5-yl)methyl]dihydropyrazol-5-ol(1-).""}"
+Nc1cc(N)c(N=Nc2ccc(CCc3ccc(N=Nc4c(N)cc(N)cc4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(C(=O)O)c1.[NaH],CI,0,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).""}"
+O=C(O)c1cc(N=Nc2ccc(CCc3ccc(N=Nc4cc(C(=O)O)c(O)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc2c1O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 4-hydroxy-7-[(5-hydroxy-6-[(3-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-ylcarbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-).'}
+CN1C(=O)NC2(O)c3ccccc3C(=O)C12O,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and an oxo group at position 1. 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 an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a cyclic ketone and a secondary alpha-hydroxy ketone.'}"
+O=C1c2ccccc2C(=O)C1(O)c1c[nH]c2ccccc12,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 is a cyclic ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+CN(C)CCCn1c2c3ccccc3ccc2c2oc(=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.'}"
+Cl.O=c1oc2c3ccc4ccccc4c3n(CCCN3CCCCC3)c2c2ccccc12,CI,0,"{'generated_text': 'The molecule is a morphinane alkaloid that is 6,11-dihydromorphine 6-O-methyl ether in which positions 6 and 9 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-(2,18-dimethylmorpholin-4-yl)ethyl group. It has a role as an anti-HIV-1 agent, a muscarinic antagonist and a second generation antipsychotic. It is an organic heterotetracyclic compound, a member of morpholines, a tertiary amino compound and a morphinane alkaloid.'}"
+Cl.O=c1oc2c3ccc4ccccc4c3n(CCN3CCOCC3)c2c2ccccc12,CI,0,"{'generated_text': 'The molecule is a morphinane alkaloid that is 6,11-dihydromorphine 6-O-methyl ether in which positions 6 and 9 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-(morpholin-4-yl)ethyl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.'}"
+CCN(CC)CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl,CI,0,"{'generated_text': 'The molecule is the dihydrochloride salt of tetracycline. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor. It contains a tetracycline(1+).'}"
+CC(C)N(CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21)C(C)C.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used 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 an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).'}"
+N#CC(=Cc1ccc2ccccc2c1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.'}"
+CC(=O)CC[N+](C)(C)C.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylcholine. It is a quaternary ammonium salt, an organic iodide salt and a tertiary amine. It contains an acetyl-beta-methylcholine.'}"
+CN1C(=O)C(C)(O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyrrole that is 3,4-dihydro-2H-pyrrole substituted by methyl groups at positions 2 and 3, a hydroxy group at position 5 and a tert-butyl group at position 5. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a pyrrole and a tert-butyl ester.'}"
+CC1(C)CC2C(O)C(CO)=C3CC(O)C3(C)C2C1,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 and a primary alcohol.'}"
+COC(=O)C1=CC2C(=O)OC1CC2C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a nitriloacetyl group at position 1. It has a role as a metabolite. It is a member of cyclopropanes, an olefinic compound and a nitrile.'}"
+COc1ccc2c(=O)c(C)c(C=Cc3ccco3)oc2c1,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 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.'}"
+CCCCNCc1cc(S(=O)(=O)N2CCCCC2)c2cccnc2c1O,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 propyl substituent.'}"
+CNc1ccc2ncccc2c1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a benzoate that is the conjugate base of N-methyl-N-methylpiperidine, obtained by deprotonation of the enolic hydroxy group. It is a conjugate base of a N-methyl-N-methylpiperidine.'}"
+CC(C)C1=CC23CCC4C(C)(C)CCCC4(C(=O)O2)C3=CC1=O,CI,0,"{'generated_text': 'The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide.'}"
+CC(=O)NN1C(=O)C(Cc2ccccc2)c2ccccc21,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.'}
+CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC=CCC1)C3C2,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 1-methylpiperidin-4-amine with the amino group of 1-benzyl-2-methylpiperidine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperidines and a tertiary carboxamide.'}"
+CCOC(=O)NC1C2CC(=O)C(O2)C1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a cyclopropyl group at position 2 and by a 2-(ethoxycarbonyl)ethoxy group at position 5. It is a member of oxazolidines, an ether and an olefinic compound.'}"
+CC(C)(C)OC(=O)N1N=NC2C1C1CC(OCc3ccccc3)(OCc3ccccc3)C2O1,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-butoxycarbonyl)-4-hydroxyphenyl group. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a central nervous system depressant. It is a member of morpholines, an aromatic ether, a tertiary amino compound and a tertiary carboxamide.'}"
+O=C(OCc1ccccc1)N1N=NC2C3CC(OCc4ccccc4)(OCc4ccccc4)C(O3)C21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted at position 2 by a 1-phenyl-1H-pyrazol-3-yl group and at position 5 by a 2,4-dihydroxyphenyl group. It has a role as a metabolite. It is a member of oxolanes, a member of pyrazoles, a member of resorcinols and an aromatic ether.'}"
+CC(=O)OCC1OC(n2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)cc(Br)c32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two acetyl substituents at positions 2 and 6 as well as two 2-methoxy-2-oxoethyl substituents at positions 3 and 5. It is used (as the sodium salt) as a proherbicide for the control of broad-leaved weeds in cereals. It has a role as a proherbicide and an agrochemical. It is a pyrazolopyrazole, a carboxylic ester, an organobromine compound, a member of acetamides and an ether. It derives from a hydride of a 1H-pyrazolo[1,2-a]pyrazole.'}"
+COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1cnc2nc(NC(=O)c3ccccc3)nc(O)c21,CI,0,"{'generated_text': 'The molecule is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.'}"
+COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N(CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O)CCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O,CI,0,"{'generated_text': 'The molecule is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.'}"
+CCCC(=O)OC1C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1OC(=O)CCC,CI,0,"{'generated_text': 'The molecule is a cyclic tetramer of the class of hexanoates that is the bis(2-acetoxyethyl) ester of cyclohexane-1,3-dicarboxylic acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and a plant metabolite. It is a cyclic tetramer and a butyrate ester.'}"
+Brc1ccccc2cc(-c3ccccc3)nc1-2,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 fulvenes.'}
+CC1(c2ccccc2)CC(c2cccc([N+](=O)[O-])c2)=NO1,CI,0,{'generated_text': 'The molecule is a tertiary amine oxide resulting from the formal 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.'}
+Clc1ccc(C2=NOC(C3CCCCC3)C2)cc1,CI,0,{'generated_text': 'The molecule is a cyclic ether that is 1-cyclohexylcyclohexane carrying methyl and cyclohexyl groups at positions 1 and 4 respectively. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ether and an organic hydroxy compound.'}
+O=C1CNNC(Cn2nc(-c3ccccc3)c3ccccc3c2=O)=N1,CI,0,"{'generated_text': 'The molecule is a pyrrolo[2,3-b]pyrazine compound having a methyl substituent at the 1-position and a 1-hydroxy-2-[6-(piperidin-1-yl)cyclopropyl]aminoethyl group at the 5-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a member of piperidines.'}"
+CN1CCCNC(=S)C1,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 thio group. It is a thiocarbamic acid and a member of dithiocarbamic acids. It derives from a thiocarbamic acid.'}
+CN1CCCn2c(nc3ccccc3c2=O)C1,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that consists of ecgonine having methyl and 1-methylpiperidin-4-yl groups attached to the nitrogen. It has a role as a metabolite. It is an azabicycloalkane, a tertiary amino compound, a piperidine alkaloid and a tertiary amino compound. It derives from an ecgonine.'}"
+CCCCCCCCCCCCCCCCCCOP(O)(=[OH+])OC1CC[N+](C)(C)CC1,CI,0,"{'generated_text': 'The molecule is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol.'}"
+CN1C(=O)CC2(C)c3cc(O)cc(Br)c3N(C)C12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a bromo group at position 6, a methyl group at position 2 and a methylidene group at position 3. It is a cyclic ketone, an organobromine compound and a tertiary amino compound. It derives from a hydride of a tetralin.'}"
+Cc1cccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-(2,4-dichlorobenzoyl)-4-(1,2,4-triazol-1-yl)butane-1,3-dione in which the ethyl group at position 4 of the pyrrole moiety has been replaced by a p-cyanophenyl group. It is a C-nitro compound, a member of triazoles, a tertiary amino compound, a dichlorobenzene and a member of pyrroles.'}"
+Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a chloro substituent at the 5-position and a piperazin-1-yl group at the 7-position. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is a member of 1,8-naphthyridines, a C-nitro compound, a nitrile and a member of 1,4-dihydro-1,8-naphthyridines.'}"
+COc1ccccc1N1C(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2C)N=C1c1cc([N+](=O)[O-])ccc1Cl,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.'}"
+COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a chloro substituent at the 5-position and an N-cyanomethyl substituent. It has a role as a hapten. It is a tertiary alcohol, a monocarboxylic acid amide, an organochlorine compound and a member of 1,8-naphthyridines.'}"
+CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(NC(=O)C=Cc3ccccc3)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 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine.""}"
+CN(C)CCNC(=O)c1cnn(C)c1[N+](=O)[O-].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+).""}"
+CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Cl)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-dichlorobenzenesulfonyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of ureas.'}"
+O=C1C2ON(c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccc([N+](=O)[O-])cc5)C4C3=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole anion that is the conjuagte base of isoindole-type pyrroles, obtained by deprotonation of the two pyrrole NH groups; major species at pH 7.3. It is a conjugate base of an isoindole-type pyrroles.'}"
+N=C1OC(c2ccc3c(c2)OCO3)C(NNS(=O)(=O)c2ccccc2)=C1O,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-hydroxy-3-methyl-1,3-oxazolidin-2-one in which the hydrogen at position 4 is replaced by a 1,3-benzodioxazol-5-yl group. It is a member of benzodioxoles, a sulfonamide and a sulfonamide antibiotic.'}"
+Cc1nc(C)c(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1C(=O)Nc1cccc2c1C(=O)NC2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 2-[(5-oxo-4,5-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)carbamoyl]aminopyrrolidine-3-carboxamide carrying two additional methyl substituents at positions 4 and 7. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyridine, a member of pyrrolidines, a member of ureas, a monocarboxylic acid amide, an aromatic amide and a bridged compound.'}"
+CCOC(=O)Cc1nc(O)c2c3c(sc2n1)CCCC3,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-(ethoxycarbonyl)ethyl group. It is an ethyl ester, a member of oxindoles and a carbamate ester.'}"
+C[N+](C)(C)CC1CCC(C[N+](C)(C)C)C1=NO.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the iodide salt of 1,1-dimethylpyrrolidinium. It is a quaternary ammonium salt, an organic iodide salt and a pyrrolidinium salt.'}"
+CC1CCC2(C(=O)O)CCC3(COC(=O)C=Cc4ccc(O)cc4)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,CI,0,"{'generated_text': 'The molecule is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an o-orsellinic acid.'}"
+CC1CCC2(NC1)OC1CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C1C2C,CI,0,"{'generated_text': 'The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of 1-(2-methylpiperidin-1-yl)ethanol. It has a role as a serotonergic antagonist. It is a member of piperidines, a fatty acid ester and a tertiary amino compound.'}"
+Cc1nccc2c1[nH]c1cc(O)ccc12.Cl,CI,0,"{'generated_text': 'The molecule is an oxacycle that is 1,3-dihydro-2H-indene which is substituted by a chlorine at position 5 and a methyl group at position 2 (the 2R stereoisomer). It has a role as a metabolite. It is an organochlorine compound, an organic heterobicyclic compound, a member of oxanes and a bridged compound.'}"
+OCCOc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is butan-1-ol substituted by two ethoxymethyl groups at position 1 and a (1H-pyrrol-2-yl)methyl group at position 3. It has a role as a beta-adrenergic antagonist. It is a member of pyrroles, a tertiary alcohol and a member of pyridines.'}"
+Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc1C(=O)C=Cc1ccccc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the mono-p-nitrophenyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide used to control rice blast. It has a role as an antifungal agrochemical. It is a member of thioureas, a C-nitro compound, an aromatic ketone and a thiourea. It derives from a 1,2-phenylenediamine.'}"
+CCOc1ccc(Nc2nc(C)c(C(=O)C=Cc3ccc(Cl)cc3Cl)s2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a (2-chloro-4-methoxyphenyl)methyl group at position 3, a methyl group at position 2 and a 4-chloro-2-ethylpyrrolidin-1-yl group at position 5. It is a metabolite of the proinsecticde ochratoxin A. It has a role as a xenobiotic metabolite. It is a member of pyrroles, an aromatic ketone, a member of monochlorobenzenes, a biaryl and a member of pyrroles.'}"
+Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(=O)C=Cc1ccc(N(C)C)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.'}"
+COc1ccc(C=CC(=O)c2sc(NC(=S)NC(=O)c3ccccc3F)nc2C)cc1OC,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-fluorobenzoic acid with the amino group of 2-[(5-fluoropyridin-2-yl)oxy]ethylamine. It is a selective inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a sulfonamide, a member of pyridines, an organofluorine compound and a member of benzamides.'}"
+Cc1nc(NC(=O)CCCCCCCCC(=O)Nc2nc(C)c(C(=O)C=Cc3ccc(C=CC(=O)c4sc(=N)[nH]c4C)cc3)s2)sc1C(=O)C=Cc1ccc(C=CC(=O)c2sc(=N)[nH]c2C)cc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an organosulfur heterocyclic compound, a lactam, an enamide, a cyclic ketone and a hydrazone.'}"
+O=C(O)Cn1ccc(=O)c2ccc([N+](=O)[O-])cc21.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of equimolar amounts of naphthalene-1,4-diamine and sodium. It has a role as a vasodilator agent. It contains a naphthalene-1,4-diamine.'}"
+Cc1ccc(N=NC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a tripeptide composed of p-phenylalanyl, cyclohexylalanyl and methyl residues joined in sequence. It has a role as a metabolite.'}"
+N#CCCN(CCC#N)c1ccc(C(Sc2ccccc2)C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Sc2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-(trimethylammonio)phenyl, p-chlorophenyl, and (2-amino-2-oxoethyl)sulfanyl groups. It is a nitrile, a member of monochlorobenzenes, a nitrile and an olefinic compound.'}"
+CCOc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-one which is substituted at positions 1, 3, and 5 by ethoxymethyl, o-chloro, and nitro groups, respectively. It is an ethyl ester, a pyrazolopyrimidine, a member of monochlorobenzenes, a nitrile and a tertiary amino compound.'}"
+COc1ccccc1N=NC(C(=O)c1ccccc1)C(=O)c1ccccc1,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 N-(cyclopropyl)carbonyl 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.""}"
+CCCCC(C)CCC(O)=C1C(=O)OC(CC(=O)O)C1=O,CI,0,"{'generated_text': 'The molecule is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.'}"
+CCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O,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 2-oxoheptyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.'}"
+CCCCC(C)CCCC1=C(O)C(=CC(=O)O)OC1=O,CM,1,"{'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 and 2-methyloctyl groups respectively. It has a role as a cofactor. It is a member of 1,4-benzoquinones and a diol.'}"
+CCC1=CCN(c2ccccn2)OC1c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a ethyl group at position 3, a methyl group at position 2 and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of pyrazoles, a monomethoxybenzene and a member of benzenes.'}"
+O=C(NO)C12C3C4C1C1C2C3C41C(=O)NO,CI,0,"{'generated_text': 'The molecule is a member of the class of hapalindole-type alkaloids that is hapalindole in which the carbon bearing the hydroxy group has been reduced to the corresponding hydroxy group. It is an organic heterotetracyclic compound, a hapalindole, a hydrazone and a naphtho-alpha-pyrone.'}"
+COC1=CC(=O)C(O)=C(CC2(C)C(C)CC=C3C2CCCC3(C)C)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-naphthyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.'}"
+O=C1NC(=O)c2c1n(Cc1ccccc1)c(=O)n2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 5,10-dihydro-1H-[1,4]diazepino[4,5-c]pyrrole-1,3,5,7(2H,6H)-tetrone substituted at position 2 by a cyclohexyl group. It has a role as an anticonvulsant, an anxiolytic drug, a sedative, a GABA modulator, an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is an organic heterobicyclic compound, a lactam and an organonitrogen heterocyclic compound.'}"
+CCOC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1,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 ethyl group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and an ethyl ester. It derives from a phenylbutazone.'}
+CCNc1c(C(=O)N(CC)CC)c(O)nc2ncccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 2-amino-4-(propylamino)pyrazine-3-carboxamide in which the amino hydrogen is replaced by a 3-(diethylamino)propyl group. 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 pyrazines, a N-acylurea, a tertiary amino compound, a monocarboxylic acid amide and a diol.'}"
+C1=NN(Cc2ccccc2)C(N(Cc2ccccc2)Cc2ccccc2)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-(p-carboxyphenyl)ethyl, p-tert-butylphenyl, and amino groups, respectively. It is a member of pyrazoles, a member of tertiary amino compound and a member of benzenes.'}"
+Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=Nc1ccc(C(=O)O)cc1,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 amino group of ethylamine. It is a sulfonamide, a naphthalenecarboxylic acid and a naphthalenesulfonic acid.'}"
+CC12CCc3ccccc3C1=NNC(=O)C2,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 at position 3a and a cyclopropyl group at position 5. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline and a delta-lactam.'}"
+O=C1c2c(O)cccc2C(C(=O)CCCCCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21,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 ketone and a cyclic ketone.'}"
+O=[N+]([O-])c1ccc(C2=Nc3ccccc3SC(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 A'.""}"
+O=C1C=C(Nc2ccccc2C(=O)CC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide. It is a dicarboxylic acid monoamide, a carboxylic acid and a N-(1-naphthyl)carboxamide. It is a conjugate acid of a naptalamate.'}"
+N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nc1nc(=N)[nH][nH]1,CI,0,"{'generated_text': 'The molecule is a tripeptide resulting from the formal condensation of the carboxy group of N-[(5-nitro-2-furyl)methylene]-L-arginine with the amino group of glycine. It is a tripeptide, a C-nitro compound, a member of furans and a carbamate ester.'}"
+CN(C)CCCn1nnc2cccc3cccc1c32.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+).'}"
+CC(=O)OC1C(OC2CCC34OC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O,CA,1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has a role as a fluorochrome. It is an acetate ester, an organic heteropentacyclic compound, a gamma-lactone, an oxaspiro compound, a member of 2-benzofurans and a xanthene dye. It derives from a calcein.'}"
+CCCCN(CC)C(=O)C(=O)C1C(=O)Nc2ccccc2S1=O,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 4, and by a 2-(diethylamino)ethyl 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 pyrrolidines, a sulfone, an oxo monocarboxylic acid amide and a tertiary amino compound.'}"
+COC(=O)C(CC(C)=O)CS(=O)(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-).'}
+CC(=O)c1ccc(NC(=O)C(CC(=O)c2sc(-c3cccnc3)nc2C)=NNC(N)=O)cc1,CI,0,{'generated_text': 'The molecule is an acetate salt obtained by combining acetophenazine with two molar equivalents of acetic acid. It has a role as a sedative. It contains an acetophenazine.'}
+COc1ccc(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c([N+](=O)[O-])c1,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-methoxy-2-oxoethyl group, while a hydrogen attached to the other nitrogen is replaced by a 3,5-dinitro-4-(methoxymethyl)pyrimidin-4-yl group. It is a metabolite of triclocarban. It has a role as a drug metabolite. It is a member of ureas, a C-nitro compound, a member of pyrimidines and a member of ureas.'}"
+CNN=C(Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-(5-hydroxy-3-oxocyclohexane-1-carboxylic acid)-N-methyl-L-valine with the hydroxy group of N-methyl-L-valine. An analogue of pyruvic acid, it is used as an antipyretic. It has a role as an antipyretic, an antirheumatic drug, a muscarinic antagonist and an antipyretic. It is a carboxylic ester, a pyruvate ester, a member of phenols and a monocarboxylic acid amide.'}"
+O=C(O)C1CCCCC1C(=O)N(C1CCCCC1)C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclohexylcarboxamide obtained by formal condensation of the carboxy group of cyclohexylcarboxylic acid with the amino group of cyclohexylamine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a Sir2 inhibitor and a non-steroidal anti-inflammatory drug. It is a cyclohexylcarboxamide, a tertiary amino compound and a cyclohexylcarboxamide.'}"
+CC(C)C(OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl)C(C)C,CA,1,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(isopropyloxy)-4-chloro-2-(trimethylsulfanyl)butanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, an ether, a member of monochlorobenzenes and a thioester.'}"
+CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 2-palmitoyl-3-(9-hydroxynonadecyl)-4-(9-hydroxynonadecyl)ascaroside. It is used as a calcimimetic and anti-lodging agent in small-grain cereals. It has a role as a calcimimetic and an anti-lodging agent. It contains a 2-palmitoyl-3-(9-hydroxynonadecyl)-4-(9-hydroxynonadecyl)ascaroside(1-).'}
+CC1(C)CC2=C(CC3C4C=C5CC(C)(C)OC(=O)C5(C4)C23)C(=O)O1,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of isolated from the fruits of Styrax agrestis with acetic acid. It has a role as a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from a hydride of a 1-benzofuran.'}"
+CCCCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic sulfide and a dicarboxylic acid monoamide. It derives from a succinic acid.'}
+CCOP(=O)(OCC)OC(C#N)c1ccc(-c2ccccc2)cc1,CI,0,"{'generated_text': ""The molecule is an organic phosphate that is the diethyl ester of (1,2-phenylenedicarbamoyl)biscarbamic acid. A fungicide used to control rice blast. It has a role as an antifungal agrochemical. It is an organic phosphate and a carbamate ester. It derives from a 1,2-phenylenedicarbamoyl-N'-(1-phenylethyl)biscarbamic acid.""}"
+Cc1cc(C)nc(C(=NNC(N)=O)C(=O)Nc2nc3ccc(C)cc3s2)c1,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 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-5-yl group. It is a member of 1,3-benzothiazoles, a monocarboxylic acid amide, a tertiary amino compound and a member of pyrazoles.'}"
+COC(=O)CCC(=O)CC(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,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 triacylglycerol phosphonate. It derives from a chloramphenicol.'}"
+COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(2,4-dichlorophenyl)-3-oxopropanoic acid with methanol. It is a methyl ester and a dichlorobenzene. It derives from a 2-(2,4-dichlorophenyl)-3-oxopropanoic acid.'}"
+CC(C)(C)NN=C(C(=O)Nc1nc(=S)[nH][nH]1)C1C(=O)Nc2ccccc2S1=O,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 tert-butyl group and the hydrogen attached to the thiazole nitrogen is replaced by a p-(tert-butylcarbamothioyl)phenyl group. It is a member of 1,3-thiazoles, a N-acylpiperidine, a tert-butyl ester, a member of ureas and a thiazole pesticide.'}"
+Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C,CI,0,"{'generated_text': 'The molecule is a thioester that is a synthetic analogue of thioester with a thioester substituent at position 5. It is a thioester, a member of thiophenes and an organic sulfide.'}"
+COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2nc1O,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. 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 ketone and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+CC1(C)CC(=O)C(C(=NNC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1,CI,0,"{'generated_text': 'The molecule is a thioester that is methyl 4-nitrosobenzoate in which the hydrogen at position 2 is replaced by a 5-(4-nitrophenyl)-4-oxo-1,2-oxazol-3-yl group. It is a thioester, a C-nitro compound, an aromatic ketone and a tertiary carboxamide.'}"
+NNC(=S)NN=C(C(=O)Nc1cc(Cl)ccc1Cl)C1C(=O)Nc2ccccc2S1=O,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 2,4-dichlorobenzoyl and p-sulfanylphenyl 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 a thiadiazole, a dichlorobenzene, a thiadiazole antifungal agent and a benzothiadiazole antifungal agent.'}"
+COc1ccc(CNc2nc3c(NC(C)=O)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-(1-methoxypyrrolidin-1-yl)pyrrolo[2,3-b]pyridine which is substituted at positions 1, 4, and 5 by m-(trifluoromethyl)phenyl, methyl, and methoxy groups, respectively. It is a soluble guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a vasodilator agent and an antihyperplasia drug. It is a pyrrolopyridine, a member of pyrrolidines, an aromatic ether, a tertiary amino compound and an organofluorine compound.'}"
+O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and an adipamic acid. It derives from an adipamic acid.'}"
+Cl.OC(Cc1ccc2ccccc2c1)CN1CCC(c2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of SKF-96365 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(1+).'}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)N(NC(=O)CC(=O)Nc3ccccc3Cl)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is the amide obtained by formal condensation of the carboxy group of  3,4-dichloro-1-(2-nitroethyl)piperazine with the amino group of N-(4-aminobutyl)-2-chlorobenzamide. It has a role as a hapten. It is a member of piperazines, a C-nitro compound, a member of pyrazoles, an organochlorine compound, a tertiary amino compound and a monocarboxylic acid amide.'}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)N(S(=O)(=O)c3ccccc3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.'}"
+O=[N+]([O-])c1cccc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a sulfonyl group. It is a sulfonamide and a C-nitro compound.'}
+Br.CCN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-carboxyethyl 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 an organochlorine compound, a member of pyrroles, an organobromine compound and a tertiary carboxamide.""}"
+Br.CCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1,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-(p-bromophenyl)ethyl group. It is a member of cyclohexanones, an ether, an organobromine compound and a tertiary amino compound.'}"
+CC(=O)OC1(C)CC(OC(=O)C=C(C)C)C2C(OC(=O)C2(C)OC(C)=O)C2C(C)=CC(O)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-(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.'}"
+O=C(C[n+]1ccccc1)NNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.[Cl-],CI,0,"{'generated_text': 'The molecule is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.'}"
+O=C(NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1,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 hydroxypyrimidine.'}"
+Cc1cc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)no1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1,2,4-triazole substituted at position 1 by a 2-(1-hydroxyethyl)-1,3-oxazol-5-yl group. It is a member of 1,3-oxazoles, a C-nitro compound and an imidazole.'}"
+Cc1noc2c1N=C(c1cccs1)CC(c1c(Cl)cccc1Cl)C2,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.'}"
+CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(NC(=O)N(CCCl)N=O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-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.'}"
+CCOC(=O)C1Nc2c(cccc2[N+](=O)[O-])C2c3ccccc3CC12,CI,0,"{'generated_text': 'The molecule is a monoterpenoid indole alkaloid that is 1H-indole substituted by a cyclohexyl group at position 3 and an ethoxycarbonyl group at position 1. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and an ethyl ester.'}"
+CCOC(=O)c1nc2ccc(OC)cc2c2c1Cc1ccccc1-2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 5,6-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]pyridine which is substituted at positions 2 and 4 by ethoxycarbonyl and methyl groups, respectively. It is an ethyl ester, a benzocycloheptapyridine, a cyclic ketone and an organic heterobicyclic compound.'}"
+CC(=O)Oc1c(Br)ccc2cc(C(Br)Br)c(C(=O)c3ccccc3)nc12,CI,0,"{'generated_text': 'The molecule is a lactone that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one substituted by a cyclohexyl group at position 5, a bromo group at position 3, a methyl group at position 4 and a methylidene group at position 2. 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 lactone, an organobromine compound, a cyclic ether, a lactam and an aromatic ketone.'}"
+O=S(=O)(CC1=NC2C=CC=CC2N=C1)NCc1ccccc1,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 methyl groups, respectively. It is a member of quinazolines, a member of pyridines, a sulfonamide, a member of pyridines and a secondary amino compound.'}"
+CCOC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1,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.'}
+CCOC(=O)C(=Cc1ccncc1)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=CC2=[O+][Cu-3]3([O+]=C(C=Cc4ccc(N(C)C)cc4)[OH+]3)[OH+]2)cc1,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 2.7.11.22 (cyclin-dependent kinase) inhibitor.'}
+N#CC1CCCCC1NC1(C#N)CCCCC1,CI,0,"{'generated_text': 'The molecule is a nitrile that is 1,2,3,4-tetrahydropyridine substituted by a 2-(1-cyanocyclohexyl)ethyl group at position 2. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a nitrile and a member of pyridines. It derives from a hydride of a pyridine.'}"
+Cl.O=C1Nc2ccccc2C12CCNC2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of ciguatoxin. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a muscarinic antagonist. It contains a ciguatoxin.'}"
+CC(=O)N1CCC2(C=Nc3ccccc32)CC1,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.'}
+CC(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide that is acetamide substituted by a methoxy group at position 2 and a 1-oxobutyl group at the nitrogen atom. It has a role as a metabolite. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a methyl ester. It derives from an acetic acid.'}"
+Cl.NCCCNCCCCNCCCNCc1c2ccccc2c(CNCCCNCCCCNCCCN)c2ccccc12,CI,0,"{'generated_text': ""The molecule is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has a role as an immunological adjuvant, an antineoplastic agent, an anti-HIV agent and a C-X-C chemokine receptor type 4 antagonist. It is an azamacrocycle, a crown amine, a secondary amino compound, an azacycloalkane, a tertiary amino compound and a member of benzenes. It derives from a 1,4,8,11-tetraazacyclotetradecane.""}"
+Cc1cc(N(CCC#N)CCC#N)ccc1C=C(N=[N+]=[N-])C(=O)NC(=O)COc1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,2,4-triazol-1-yl group while a second hydrogen is replaced by a 4-cyanobutyl group. It is a nitrile, a member of triazoles and a member of nitriles.'}"
+N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine substituted by a carboxy group at position 4 and a 3-,5-dihydroxyphenyl group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of pyridines, a dicarboxylic acid, a member of resorcinols and a monocarboxylic acid.'}"
+N.O=C(O)C1=CC=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.'}"
+COc1ccc(N2C(=O)C(=C(C)c3cc4ccccc4oc3=O)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1,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 1, 3, and 8 by morpholin-4-yl, methyl, and methoxy groups, respectively. 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, a member of morpholines, a naphthoquinoline, an organochlorine compound, a tertiary amino compound, a delta-lactone and an olefinic compound.'}"
+C[Si](C)(C)C#CC(CO)=C(C#C[Si](C)(C)C)CO,CI,0,"{'generated_text': 'The molecule is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by hydroxy groups while that at position 5 is substituted by a trimethylsilyl group. It is a benzyl alcohol, a hydroxynitrile and a member of benzyl alcohols.'}"
+CCOC(=O)C1=C(C)N(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(=S)NC1c1ccccc1,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 pyrazoles, a member of naphthalenes, an ether, an organosulfur heterocyclic compound, a pyrazole pesticide and a tertiary carboxamide.""}"
+O=C1CCCCCCCCCCC(=O)N2CCOCCOCCN1Cc1cccc(n1)C2,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 dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.'}"
+Cc1ccc(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 cyclohexylfluorene and hydrogen chloride. It has a role as a mutagen. It contains a cyclohexylfluorene(1+).'}
+C=CCN(N=O)C(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a tripeptide that is N-(2,5-dimethylphenyl)-N-(1-phenylethyl)acetamide in which the nitrogen of the ethyl group has been acylated by a (2,5-dioxo-1,2-dihydropyridin-3-yl)acetyl group and in which one of the hydrogens of the amino group has been replaced by a (4-methylpiperidin-6-yl)amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of piperidines, a tertiary carboxamide and a delta-lactam.'}"
+O=C(Cn1ccnc1[N+](=O)[O-])c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-fluoro-3-nitrobenzoic acid with the amino group of 1-(2-aminoethyl)-2-methylaniline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an organofluorine compound, a monocarboxylic acid amide, a member of nitrobenzenes and a member of monofluorobenzenes.'}"
+CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of dextrobupivacaine hydrochloride and hydrogen chloride. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a dextrobupivacaine hydrochloride (anhydrous).'}"
+Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2n[nH]c(=S)o2)n1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is ticlopidine which carries a mercapto group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is an aryl thiol and a thienopyrimidine. It derives from a ticlopidine.'}"
+CC(C)N1CC2CC(CN(C(=O)c3ccc(Cl)cc3)C2)C1,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 isopropyl and cyclohexyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a tertiary amino compound.'}"
+COc1cc(CO)c(-c2c(CO)cc(OC)c(OC)c2OC)c(OC)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 a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+O=CCC1CCc2ccccc2C12CCC(=O)CC2,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is bicyclo[2.2.2]octane carrying four oxo substituents at positions 2, 3, 4 and 6. It is a beta-diketone, an alicyclic ketone and a cyclic ketone.'}"
+COC1(C)CC2N(C(=O)c3ccccc3)N=C(c3ccccc3)CC2(C)O1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by a 2-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)propyl 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 an oxazolidinone, a member of phenols and an aromatic ether.'}"
+CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of ascorbic acids that is ascorbic acid in which the tertiary hydroxy group has been converted to the corresponding p-[(2,4-dichlorophenyl)carbonyl]phenyl ether. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a dicarboxylic acid, a member of ascorbic acids and an aromatic ether.'}"
+NCCCOc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(OCCCN)cc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional hydroxy, 2-aminoethyl and phenyl 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 heteropentacyclic compound, an aromatic ether, a tertiary amino compound, a member of ethanolamines and a primary amino compound. It is a conjugate base of an eribulin(1+).'}"
+CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccccc1)S(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organosulfamide, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.'}"
+CCCC(=O)c1ccc(=O)n(C)c1,CI,0,{'generated_text': 'The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-methylpentanol with acetic acid. It is a butyrate ester and a tertiary amine. It derives from a 4-methylpentanol.'}
+Cn1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid that is hexahydro-1H-pyrrole-1,3(2H)-dione which is substituted at positions 1, 4, and 5 by methyl, cyclohexylamino, and methyl groups, respectively. It is a tricarboxylic acid, a tertiary alcohol and an olefinic compound.'}"
+CCOC(=O)Nc1cc2nnc(-c3ccccc3)nc2c(N)n1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of emedastine containing two molecules of hydrochloric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.'}"
+CC1COS(=O)N1c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.'}
+Cc1cc(C)c(C(=O)C(=Cc2ccccc2)c2ccccc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by methyl groups at positions 2 and 4, an o-methylphenyl group at position 3, and a methyl group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a cyclic ketone, a dihydrochalcone and a member of benzenes.'}"
+N=c1nc(NC(=O)C2=Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(O)=N2)[nH][nH]1,CI,0,"{'generated_text': 'The molecule is an organosulfonate salt obtained by combining naphthalene blue black CS (acid form) with two molar equivalents of  sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-chloro-2-(9-hydroxynaphthalen-1-yl)-1,3-diazepane(2+).'}"
+Cc1cc(Br)cc(C)c1NC(=O)C(=O)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the hydroxy group of 2-(1,2-epoxy-1,2-dihydropyridin-4-yl)ethanol. It is an ether, a member of pyridines, a carboxylic ester and a phthalimide. It derives from a 2-(1,2-epoxy-1,2-dihydropyridin-4-yl)ethanol and a phthalimidoacetic acid.'}"
+CC(=O)OCCc1cccnc1C=NO,CI,0,{'generated_text': 'The molecule is the acetate ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a member of piperidines and an acetate ester.'}
+C[CH-][Tl-]1([CH-]C)[O+]=C(C)[CH-]C(C)=[O+]1,CI,0,{'generated_text': 'The molecule is an organoammonium salt formed from equimolar amounts of metoclopramide and methylamine. It has a role as an antiemetic. It contains a metoclopramide(1+).'}
+Nc1nc(O)c2ncn(COCCO)c2n1,CI,0,"{'generated_text': 'The molecule is a tetrahydropterin that is 2-amino-6-(1,2,3-triazol-4-yl)-5,6,7,8-tetrahydropteridin-4-one carrying an additional 2-hydroxyethanimidoyl substituent at position 5. It is a tetrahydropterin and a member of neopterins.'}"
+COc1cc2c(cc1OC)C1C(COC(=O)c3ccccc3)CSC(=Nc3ccccc3)N1CC2,CI,0,"{'generated_text': 'The molecule is an aryl sulfide that is the methyl ester of indacaterol. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of indoles, a methyl ester, an aryl sulfide, an aromatic ether and an aryl sulfide. It derives from an indacaterol.'}"
+O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1,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 2.7.11.22 (cyclin-dependent kinase) inhibitor.'}
+O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)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=NCCN3)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 4-chlorobenzyl and methoxy 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 monochlorobenzenes, a tertiary amino compound, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+Clc1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1H-pyrazine which is substituted by a pyrrolidin-1-yl group at position 2 and by a 2-(2,4-dimethylphenyl)ethyl group at position 5. It is a member of pyrazines, a member of pyridines and an aromatic ether.'}"
+Clc1ccc(-c2c(C3=NCCN3)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=NCCN3)nnn2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and methoxy 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 tertiary amino compound, a conazole fungicide and a triazole fungicide.'}"
+Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a pyrrolidin-1-yl group at position 3. It is a member of pyrrolidines, a member of pyridines and a member of pyrazoles.'}"
+CN1CCN=C1c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-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 phenyl, 1H-pyrazol-1-yl and nitro groups, respectively. It is a powerful histamine H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a member of pyrazoles, a C-nitro compound and a member of pyrazoles.'}"
+COC1=CC(=O)NCCN1,CI,0,{'generated_text': 'The molecule is a pyrimidone that is cytosine substituted by an ethoxy group at position 3. It has a role as a metabolite. It is an aromatic ether and a pyrimidone. It derives from a cytosine.'}
+O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of nintedanib, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nintedanib.'}"
+O=C1CCN2CCC(=O)c3c2c(cc2ccccc32)N1,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.'}"
+Cc1occc1C(=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.'}"
+COc1ccc2nc3cc(Cl)ccc3c(Sc3ccc([N+](=O)[O-])cc3C)c2c1,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.'}"
+COc1cc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2cc1OC,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-bromo-1,3-benzodioxol-5-yl group. It is an organobromine compound, a member of cyclohexanones and an ether.'}"
+C[n+]1cc(C(O)c2ccc3c(c2)OCO3)c2ccccc2c1.[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 2-[4-(dimethylamino)styryl]-1-methylpyridinium.'}"
+COc1cc2cnc3c4cc(OS(=O)(=O)c5ccccc5)ccc4ccc3c2cc1OC,CI,0,{'generated_text': 'The molecule is a sulfate salt obtained by reaction of apigenin with one equivalent of sulfic acid. Used 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 contains an apigenin(1+).'}
+COc1cc2cccc(N=Cc3cccc(OC)c3OC(C)C)c2cc1OC,CI,0,"{'generated_text': 'The molecule is a dibenzooxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and a cyclopropyloxy group at position 1. It has a role as an antidepressant and a metabolite. It is a dibenzooxepine and a member of cyclopropanes.'}"
+O=C(O)c1cc(-c2ccccc2O)nc2ccccc12,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.'}"
+Cc1ccc(C)c2c1CCc1cc3ccccc3nc1-2,CI,0,"{'generated_text': 'The molecule is a steroid fundamental parent that consists of a 17beta-hydroperoxy substituent having a tetrahydropyridine ring fused to C-6, and a methylene group at C-4. It has a role as a metabolite. It is a steroid fundamental parent and a member of phthalocyanines.'}"
+COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CNCC2)OCO3,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is an oxolane resulting from the formal oxidative dimerisation of 4-(piperazin-1-yl)-3-(2-hydroxyethyl)cyclopropanecarboxylic acid. It is a member of cyclopropanes, a member of morpholines, an aromatic ether, a ketone and a cyclopropanecarboxylate ester.'}"
+CCOc1cc2ccc3c4cc(OC)c(OC)cc4cnc3c2cc1OCC,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-ol carrying four additional 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 organic heterotetracyclic compound.'}"
+CCOc1cc2c(cnc3c4cc(OC)c(OC)cc4ccc23)cc1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a methyl substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.'}"
+CCOc1cc2c(cc1OC)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[ClH2+],CI,0,{'generated_text': 'The molecule is an organic chloride salt composed of equimolar amounts of (S)-econazole and chloride. It has a role as an antifungal drug. It contains a (S)-econazole. It is an enantiomer of a (R)-econazole chloride.'}
+COc1cc(Br)c(C=Nc2cccc3cc(OC)c(OC)cc23)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying 3,4,5-trimethoxybenzyl and 2-(4-methoxyphenyl)ethyl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzimidazoles, a member of benzimidazoles and a member of methoxybenzenes.'}"
+COc1cc2ccc3c4cc(OC)c(OC(C)C)cc4c[n+](C)c3c2cc1OC.[Cl-],CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.'}"
+COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2C)cc1.[I-],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 an organic iodide salt and a cyanine dye. It contains a C3-indocyanine cation.'}"
+CCOC1c2cc(OC)c(OC)cc2-c2ccc3ccccc3c2N1C,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines 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 2, an oxo group at position 3, and a methoxy group at position 6. It is a potent and selective inhibitor of cellular complexes. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of quinolines, an aromatic ether and a tertiary amino compound.'}"
+COc1cc2ccc3c4ccccc4cnc3c2cc1OC,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 heterotetracyclic compound. It derives from a canthin-6-one.'}"
+COc1cc2cnc3c4cc(OCc5ccccc5)ccc4ccc3c2cc1OC,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 cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).'}"
+COC[n+]1cc2cc(OC)c(OC)cc2c2ccc3cc(OC)c(OC)cc3c21.[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.'}"
+COc1cc(C(=O)Nc2cccc3ccccc23)c(Br)c(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-methoxybenzoic acid with the amino group of (morpholin-4-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of benzamides, an aromatic ether, a member of cyclopropanes and an organobromine compound.'}"
+CCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C#N)c(N)c3C#N)cc2)c(C#N)c(N)c1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexane-1,2,4-tricarbonitrile substituted by a (1E)-1-(3,5-dicyano-2-oxo-1,2,4-triazol-1-yl)propanoyl group at position 3. It is a nitrile, a member of triazoles, a nitrile and an alpha-amino acid ester.'}"
+Clc1ccc(SCCCCCCCCCCSc2ccc(Cl)cc2)cc1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(tetraethylsulfanyl)hexadecyl sulfide. It is an organic disulfide and a member of pyrans.'}
+COc1ccc(C(=O)C=Cc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)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-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a (4'-[N-(cyclopropyl)carbamimidoyl]biphenyl-4-yloxy)methyl 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 monomethoxybenzene. It derives from a fradafiban.""}"
+O=C(COc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)N1CCN(c2ccccc2)CC1,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 4-chlorophenyl group at position 1 and a N-methylpiperidin-4-yl group at position 5. It is a cyclic ketone, a member of piperidines, an organochlorine compound and a member of monochlorobenzenes.'}"
+O=c1c(Cc2ccccc2)c(O)cc2n1CCC2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a cyclohexyl group at position 4 and a hydroxy 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-lactone.'}
+O=S1(=O)COc2ccccc2-c2ncncc21,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole in which the only substituent is a 2-(1-hydroxyethyl)-1H-isoindol-2-yl group at position 5. It is a member of 1,3-thiazoles and a sulfone.'}"
+COC(=O)c1c2c(c(-c3ccccc3)c3c1-c1nc(Cl)ccc1CC3)CCc1ccc(Cl)nc1-2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetracyclo[4.5]dec-6-ene-3,9-dione with methanol. It is a methyl ester and an organic heterotricyclic compound. It derives from a tetracyclo[4.5]dec-6-ene-3,9-dione.'}"
+CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,CI,0,"{'generated_text': 'The molecule is a dimeric lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic ether, a cyclic ketone, a diol, a lactone, an aromatic ketone and a tetrahydroxyflavone.'}"
+CC(OCc1ccccc1)C(=O)N1CCS(=O)(=O)N2CCCC2C1=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-acetoxy-6-oxo-4,5-dihydro-1H-pyrrol-2-yl substituent.'}"
+CC1=CC=NN2C(=O)C(C)C2C1,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 isopropyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.'}"
+CC1=NN2C(c3ccc(Cl)cc3)=CSC2=NC(C)(C)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 phenyl and p-chlorophenyl groups, respectively. 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 EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a triazolothiadiazole and a member of monochlorobenzenes.'}"
+CC1=NN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=NC(C)(C)C1,CI,0,"{'generated_text': 'The molecule is a thiadiazole that is 1,3,4-thiadiazole which is substituted at positions 2 and 5 by 4,5-dihydro-1,3-thiazol-2-yl and methyl groups, respectively. 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 member of 1,3-thiazoles, a C-nitro compound, a member of thiadiazoles and a tertiary alcohol.'}"
+CC1=NN2C(c3ccc(C)cc3)=CSC2=NC(C)(C)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 2-methylpropan-2-yl and p-tert-butylphenyl groups, respectively. A fungicide, it is used for the control of rice blast. It has a role as an antifungal agrochemical. It is a member of triazoles and a triazolothiadiazole.'}"
+COC(=O)c1cc(C)n(NC(=O)OC(C)(C)C)c1C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a 3,4-dimethylbiphenyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide and a benzimidazolylcarbamate fungicide.'}"
+COc1ccc2c(c1)Oc1cc(O)ccc1C2c1ccccc1C(=O)NC(C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a 3-oxopropyl group at position 2 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3 and 4. 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 pyrans, a cyclic ketone, an aromatic ether and a secondary carboxamide.'}"
+Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=C1N=C(C=Cc2ccccc2)OC1=O,CI,0,{'generated_text': 'The molecule is a sulfonamide that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfonamide and a nitrile. It derives from a dapsone.'}
+Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)Nc1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 2,6-dichlorobenzoyl group, while a second hydrogen is replaced by a p-chlorophenyl group. It is a nitrile, a member of benzamides and a dichlorobenzene. It derives from an acetonitrile.'}"
+CSc1nc(O)c2ncc(C(O)C(O)C(O)CO)nc2n1,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.'}"
+CC(=O)N(C(C)=O)c1c(N)n(C)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is an organic anion resulting from the deprotonation of the carboxy group of acetamide. It is a conjugate base of an acetamide.'}
+O=c1c(-c2ccccc2)c(O)[nH]c2nc3ccccc3n12,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of naphthalene-1,3-diol, resulting from the deprotonation of the enolic hydroxy group. It is a conjugate base of a naphthalene-1,3-diol.'}"
+CC(C)c1ccc2c(c1)CCC1C2(C)CCC(O)C1(C)C,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(=O)OCC1(C)CCCC2(C)C1CCC1C=C(C)C3CCC12C3,CI,0,"{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of egonol with acetic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of cyclopropanes, a fatty acid ester and an acetate ester. It derives from an egonol and an acetic acid. It derives from a hydride of a cyclopropane.'}"
+N#CC12C3C4CC5C6C4C1C6C(O)(C53)N2Cc1ccccc1,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,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 cyclohexyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an azaspiro compound, a lactam and an organic heterobicyclic compound.'}"
+O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12,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 1-hydroxycyclopropyl group. It has a role as a human urinary metabolite. It is a member of cyclopropanes, a monocarboxylic acid amide and a member of pyrrolidin-2-ones.'}"
+Fc1cccc(F)c1C1SCc2nc3ncccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group at position 2. It is a member of thianthrenes, a member of pyrrolidines and an organofluorine compound.'}"
+Oc1ccc(C2SCc3nc4ccccc4n32)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 phenols and an organic sulfide. It derives from a ticlopidine.'}"
+Oc1ccccc1C1SCc2nc3ccccc3n21,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 cyclopropanes and an organic sulfide. It derives from a ticlopidine.'}"
+CC(C)(C)C1=NOC2C(NC(=O)c3ccccc3)CCC12,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying tert-butyl, 1,2-oxazol-3-yl and 3-cyclopropyl-2-(tert-butylamino)propyl substituents at positions 1, 4 and 5 respectively. It has a role as a beta-adrenergic antagonist. It is a member of cyclopropanes, a beta-adrenergic antagonist and a member of cyclopropanes.'}"
+CC(O)CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is butan-1-ol substituted by a methyl group at position 3, a phenyl group at position 2 and a dimethylpyran ring fused across positions 6 and 7. Isolated from the leaves of Angasomyrtus nidulans, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a tertiary alcohol and a diol.'}"
+CC(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (R)-isobutyric acid with the hydroxy group of N-nitro compound. It is a C-nitro compound and a carboxylic ester. It derives from a (R)-isobutyric acid.'}
+COC(=O)C1(C)C(=NNS(=O)(=O)c2ccc(C)cc2)CCCC1C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-chloro-3-sulfamoylphenyl)ethyl]sulfamoylphenyl)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 monochlorobenzenes, a carbamate ester, an enamide and a methyl ester.'}"
+CCOC(=O)COS(=O)(=O)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a benzoate ester that is the ethyl ester of 3-(methylsulfonyl)benzoic acid. It is a benzoate ester, a sulfone and an ethyl ester.'}"
+CCOC(OC1=C(C#N)CCC1)C(C)[Se]c1ccccc1,CM,1,{'generated_text': 'The molecule is a organoselenium compound that is alanine in which the hydrogen at position 3 is replaced by a trimethylseleno group. It has a role as a mouse metabolite. It is an organoselenium compound and an alanine derivative. It derives from an alanine.'}
+CCOC(=O)C1=C(OC(OCC)C(C)[Se]c2ccccc2)CCC1,CM,1,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethylseleno) group. It is a diester, an ethyl ester and an organoselenium compound.'}"
+CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCC1,CI,0,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (diethylsulfanyl)oxy group. It is a diester, an ethyl ester and an organic sulfide.'}"
+CCOC(=O)C1=C(OC(OCC)C([Se]c2ccccc2)C(C)C)CCC1,CI,0,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethylcarbamoyl)thio group. It is a diester, an ethyl ester and an organic selenide.'}"
+CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCCC1,CI,0,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (diethylsulfanyl)oxy group. It is a diester, an ethyl ester and an organic sulfide.'}"
+CCOC=CC(C)C1(C(=O)OCC)CCCCC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a propoxy group and at position 2 by a methyl group. It has a role as a metabolite. It is a cyclic ketone, an enol and an enone.'}"
+CC1=CCC2(C#N)CCC1C2=O,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.'}"
+BrC1=CC2C(C3C=CC2(Br)C32OCCO2)C12OCCO2,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. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an organobromine compound, an aromatic ether and a cyclic ketone.'}"
+CC(C)(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1,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 a metabolite. It is a nitrile and a volatile organic compound. It derives from a hexanenitrile.'}"
+CC(C)(c1ccccc1)c1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc72)c2ccc(Oc3ccc(C(C)(C)c4ccccc4)cc3)cc62)c2cc(Oc3ccc(C(C)(C)c4ccccc4)cc3)ccc52)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-phenylpropan-2-yl substituents at positions 2 and 18. The parent of the class of phorbines.'}"
+CC(C)(C)COc1ccc2c3nc4nc(nc5nc(nc6nc(nc(n3)c2c1)c1ccc(OCC(C)(C)C)cc61)c1ccc(OCC(C)(C)C)cc51)c1cc(OCC(C)(C)C)ccc41,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-methyl-2-(propan-2-yl)-7,8-dihydropyrano[3,4-b][1,3]oxazin-6-yl group at position 2 and a trimethylpyran ring fused across positions 6 and 7. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a member of pyrans, a sesquiterpenoid and a cyclic ether.'}"
+O=C(NC1CCCCC1)NC12CC3CC(CC(F)(C3)C1)C2,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 17-(3-cyclohexyl-3-hydroxypropyl)estradiol with methanol. It is a methyl ester and a member of cyclohexanols. It derives from a 17-(3-cyclohexyl-3-hydroxypropyl)estradiol.'}
+Cc1ccc(NC(=O)C(=O)Cc2cccc[n+]2[O-])cc1C,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is the conjugate acid of dipicolinic acid, obtained by protonation of the primary amino group. It is a conjugate acid of a dipicolinic acid.'}"
+Cc1cccc(NC(=O)C(=NNC(C)(C)C)C2NC(=S)NC2=O)c1C,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-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It is an enantiomer of a 6-[(5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)methyl]-4-(5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-one.'}"
+COc1cccc(NC(=O)C(CC(=O)CC(c2ccccc2)c2c(O)c3ccccc3oc2=O)=NNC(C)(C)C)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 a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+CCc1ccc(Cc2ccc(CC)c(NC(=O)C(=O)C3NC(=S)NC3=O)c2CC)c(CC)c1NC(=O)C(=O)C1NC(=S)NC1=O,CI,0,"{'generated_text': 'The molecule is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.'}"
+NC(=O)c1cc(N(CCO)CCO)c([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of N-nitro compound. It derives from a 5-nitrovanillin and an entacapone.'}"
+CC1(Cl)C(=O)NC(=O)N(C2CC(N=[N+]=[N-])C(CO)O2)C1N=[N+]=[N-],CA,1,"{'generated_text': 'The molecule is a member of the class of tetrahydropterins that is 2-amino-6-chloro-4-(3-nitrophenyl)hexane-1,2-dione in which the hydrogens at positions 3 and 6 are replaced by nitro groups. It is a member of tetrahydropterins, a nitro compound and a member of monochlorobenzenes.'}"
+Cn1ccc(=NS(=O)(=O)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyridine with a 4-methylpiperazin-1-yl group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a sulfonamide antibiotic and a sulfonamide antibiotic. It derives from a sulfanilamide.'}"
+O=P(O)(OCC(O)O)OCC(O)O,CI,0,{'generated_text': 'The molecule is a phosphonic acid having a 1-carboxyethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a (dihydrogenphosphate)(1-).'}
+Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)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-(6-chloro-1,3-dihydro-2H-pyrrol-2-yl)ethyl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyrroles, an azabicycloalkane, a member of pyrroles and an organochlorine compound.'}"
+CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCCCCCCCCCNC(=O)CCNc2ccc([N+](=O)[O-])c3[nH]c4ccc(O)cc4c(=O)c23)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(N)=O)C(C)C,CI,0,"{'generated_text': 'The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide.'}"
+COc1cc(C)cc(C(=O)OCc2ccccc2)c1C1=C(Cl)C(=O)C(Cl)=CC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone resulting from the formal condensation of the carboxy group of p-chloromandelic acid propargyl ether with the hydroxy group of cyclohexanecarboxylic acid. It is a member of cyclohexanones, a member of monochlorobenzenes and an ether. It derives from a p-chloromandelic acid propargyl ether.'}"
+CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2-amino-1-hydroxyethyl)cyclohexane-1-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is an aromatic amide, an organosulfur heterocyclic compound, a member of 1,3-thiazoles and a secondary carboxamide.'}"
+CNN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1NC(=O)NC1=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.'}"
+Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of thiocarboxamides that is 2-amino-1-(2-nitrophenyl)pyridine in which one of the amino hydrogens is replaced by a (p-carboxyphenyl)sulfonyl group. It is a C-nitro compound, a thiocarboxamide, a member of pyridines and an organic sulfide.'}"
+COC(=O)C(C(=NNC(N)=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O,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-triazol-2-one with the amino group of hydrazine. An inhibitor of bacterial cytochrome P450 (CYP) 2C9 isozyme, it is used as a pre- and post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an agrochemical and a herbicide. It is a member of triazoles, a hydrazone, a member of monochlorobenzenes and a hydrazone.'}"
+O=C(Nc1ccc(Cl)cc1Cl)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazoles that is 1,3-thiazole-4-carboxamide which is substituted by a 2-chloro-4-(2-oxoethyl)-1,3-thiazol-5-yl group at position 2 and by a pyridin-4-yl 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, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of 1,3-thiazoles, a member of pyridines, a biaryl, an aromatic ketone, a member of monochlorobenzenes and a nitrile.'}"
+COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc(F)cc1,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-oxopropyl group. It is a member of hydroxylamines, an alpha-amino acid ester, a methyl ester, an aromatic ketone and a secondary carboxamide.'}"
+NC(=O)NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(trifluoromethyl)pyridin-2-yl-1-methyl-1H-pyrazole-3-carboxylic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organofluorine compound, a member of pyridines, a N-acylpiperidine, a member of pyrazoles, a monocarboxylic acid amide and an aromatic amide.'}"
+COC(=O)C(=NNC(C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that is methyl 2-(2,6-dichlorophenyl)isophthalamide in which the hydrogens attached to the nitrogen atoms are substituted by a 2,6-dichlorobenzoyl group and an N-(2,6-dichlorophenyl)-N-(methoxycarbonyl)amino group. A fungicide, it is used for the control of mildew, rust diseases, and grasses in a variety of crops. It has a role as an antifungal agrochemical. It is a dicarboxylic acid diamide, a carboxylic ester, a methyl ester and a methoxycarbanilate strobilurin antifungal agent.'}"
+Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccccc2Cl)cc1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid.'}
+C(C=CN1CCCC1)=Cc1nc(N2CCCC2)c2ccccc2n1,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 pyrrolidin-1-yl and pyrrolidin-1-yl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a member of pyrrolidines, a member of pyridines and a tertiary amino compound.'}"
+O=C(OC1CCC(=C2SCCCS2)C1C1SCCCS1)c1ccccc1,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, the methylene hydrogen of which is replaced by a cyclohexyl group. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic antagonist. It is a thienopyridine and a member of monochlorobenzenes.'}"
+CN1N=C(Nc2ccccc2)Sc2c1cnn(-c1ccccc1)c2=O,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 hydrogen at position 8 has been replaced by a 1-methylpyrazol-4-yl group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and a member of pyrazoles.'}"
+COc1ccc(NC(=O)C(=O)c2c(O)c3ccc(O)cc3oc2=O)c([N+](=O)[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 which is substituted at positions 1, 4, and 8 by ethoxycarbonyl, nitro, methyl, and hydroxy groups, respectively. It is an antibiotic antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an antibacterial drug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antimicrobial agent. It is a pyrroloquinoline, a C-nitro compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a tertiary alpha-hydroxy ketone.'}"
+CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is an intermediate in the biosynthesis of jasmonic acid from hexadecatrienoic acid. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a member of cyclopentanones, a cyclic ketone and an organic heterobicyclic compound. It is a conjugate acid of a jasmonate.'}"
+Nc1ccccc1C(=O)CCC1C(=O)NC(=S)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is 1,4-dihydropyrimidine-2,6(1H,3H,5H)-dione substituted by a methyl group at position 5. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.'}"
+Cc1cccc(C(C)C)c1NC(=O)C(Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-])=NNC(=O)CC#N,CI,0,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a nitro groups at positions 2 and 1 and a 2-cyanoethyl group at position 5. It is a nitrile and a member of nitrobenzenes.'}
+CC(C)c1cccc(C(C)C)c1NC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-],CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the mixture of equimolar amounts of tilorone and hydrogen chloride. It is used as a surfactant. It has a role as a surfactant. It contains a tilorone(1+).'}
+O=C(CC(=NNC(=O)C[n+]1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a tetrazolium blue(1+).'}
+COc1ccc2c(c1)C(=O)C13CC(C(=O)O)C(OC(C)=O)(CCC21)C3,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monomethyl ester of (1,4-dihydro-3-hydroxyanthracene-2-carboxylic acid). It is a dicarboxylic acid monoester, a tertiary alcohol and a member of phenols. It derives from an anthrone. It is a conjugate acid of a dihydro-3-hydroxyanthracene-2-carboxylate.'}"
+O=Cc1cc2c(cc1-c1c(C=O)ccc3c1OCO3)OCO2,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 groups at position 6 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.'}"
+CCOC(=O)C1NCCc2c1[nH]c1ccccc21.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of ethyl violet. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent, a xenobiotic and an environmental contaminant. It contains an ethyl violet(1+).'}"
+COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2CO)o1,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is ethane in which one of the carbons is substituted by a 2-(hydroxymethyl)piperidin-4-yl group, while the other is substituted by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is a member of piperidines, an azabicycloalkane, a methyl ester, a primary alcohol and a tertiary amino compound.'}"
+CCOC(=O)C1c2[nH]c3ccccc3c2CCN1C(=O)c1ccco1,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrrolo[2,3-b]indole which is substituted by a 2-(2-hydroxyethyl)piperidin-1-yl group at position 2, a methyl group at position 5 and a phenyl group at position 10. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a member of piperidines, an organic heterotricyclic compound, a delta-lactone and an ethyl ester.'}"
+COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(=O)O)o1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-[(2-hydroxy-1-oxo-1,3-dihydro-2H-indol-2-yl)methyl]aminomethyl)phenyl]acetic acid 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, a monocarboxylic acid amide, a member of oxindoles, an indole alkaloid, a tertiary alcohol, a cyclic ketone, a member of morpholines and a tertiary carboxamide.'}"
+COc1cc2c(o1)C(=O)N1CCc3c([nH]c4ccccc34)C21,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 1-(2-methoxyethyl)-2-oxoethyl group and at position 5 by a 4,5-dihydro-1H-indol-3-yl group. It is an antibacterial drug used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug. It is an oxazolidinone, a member of oxindoles, a member of pyrrolidines, a methyl ester and a member of cyclopropanes.'}"
+COC(=O)C1=C(C(=O)OC)C2(OC(C)=O)c3ccccc3-c3ccccc3C12,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetrahydro-4H-furo[3,4-b]pyran-4-carboxylic acid with methanol. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a methyl ester, a member of tetrahydropyranones, a methyl ester and a member of oxolanes. It derives from a tetrahydro-4H-furo[3,4-b]pyran-4-carboxylic acid.'}"
+COC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2C(=O)O,CI,0,"{'generated_text': ""The molecule is a dicarboxylic acid that is 5,5',6,6'-tetrahydro-4H,7H-2,2'-bixanthene-1,4'-dione substituted by a carboxy group at position 6. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dicarboxylic acid, a member of xanthones and a cyclic ether.""}"
+CC(=O)OC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2C(=O)O,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-2H-furo[2,3-h]chromen-2-one. 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 sesquiterpene lactone, an oxaspiro compound, an enol and an organic heterotricyclic compound.'}"
+CC(=O)OC12c3ccccc3-c3ccccc3C1C(C(=O)O)C2(Cl)C(=O)O,CI,0,"{'generated_text': ""The molecule is a monocarboxylic acid, a cyclic ketone, an enol, an organic heterotricyclic compound, a member of monochlorobenzenes and a methyl ester. It derives from a 4,4'-dihydroxy-6-methylidenecyclohexa-2,5-dienoic acid.""}"
+COC(=O)C1C(C(=O)OC)C2(OC)c3ccccc3-c3ccccc3C12,CI,0,"{'generated_text': 'The molecule is an methyl ester resulting from the formal condensation of the carboxy group of 2,3-dihydro-1H-inden-1-ol with methanol. It is a methyl ester and an indenoate ester. It derives from a 2,3-dihydro-1H-inden-1-ol.'}"
+CC(=O)C(CN(C)Cc1ccccc1)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 lomitapide and hydrogen chloride. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a lomitapide(1+).'}"
+CC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+).'}"
+CC(=NN(C)C)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of nintedanib and hydrochloric acid. A sedating antihistamine, it is used 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 an anti-allergic agent. It contains a nintedanib(1+).'}"
+Cl.N=S(c1ccccc1)c1ccccc1[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 morpholines and a C-nitro compound.'}
+CC=C1CN(C)CC2(C(=O)OC)Cc3c(n(OC)c4ccccc34)C(=O)CC12,CI,0,"{'generated_text': 'The molecule is an oxazinane alkaloid that is methyl N-(2,6-dimethylpropyl)-2H-xanthene-1-carboxylate substituted by a 1,3-dioxol-5-yl group at position 2. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an oxazinane alkaloid, a methyl ester, a cyclic ketone, an organic heterotetracyclic compound and a methyl ester.'}"
+CC(=O)OCC12CC(CC1OC(C)=O)c1ccccc12,CI,0,{'generated_text': 'The molecule is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It derives from a squaric acid.'}
+Cl.O=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=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 5 is substituted by a 4-chlorobenzyl group. 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 1,3-benzoxazoles, a member of monochlorobenzenes and a tertiary amino compound.'}"
+CC(=NNC(N)=O)C(CN1CCOCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of nitric acid and hydrochloric acid. A nitric oxide donor for the treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a nitrate.'}
+CC(=O)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. 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+).'}
+COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(=O)C[N+](C)(C)C)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.'}
+COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Br,CA,1,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is pyrrolo[1,2-a]pyrimidine which is substituted at positions 2, 3, and 4 by hydroxy, (2-bromo-2-fluorophenyl)(hydroxy)methyl, and methyl groups, 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 pyrrolopyrimidine, a primary alcohol, a secondary alcohol and a tertiary amino compound.'}"
+CCOC1N(C2C=CC(CO)O2)C(=O)NC(=O)C1(C)Br,CI,0,"{'generated_text': 'The molecule is a pyrimidinecarboxamide obtained by formal condensation of the carboxy group of 4-bromo-2-chloro-5-methoxybenzoic acid with the amino group of 1-(2-aminoethyl)-2,3-dimethylpyrimidine. It is a pyrimidinecarboxamide, an aromatic amide, a member of pyrimidines and an organobromine compound.'}"
+COc1ccc(CCN(C)C2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.'}"
+CC(=O)CN(Cc1cc(C)c2c(c1)c1ccccc1n2Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 1,2,3,4,4a,7,8,8a-octahydropyridine which is substituted at positions 1, 4, and 7 by methyl, acetyl, and p-sulfamoyl groups, respectively. It is a sulfonamide, a member of tetrahydropyridines and a tertiary amino compound.'}"
+CN(C)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)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-(dimethylamino)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-alkylpiperazine, a N-arylpiperazine, a member of cyclopropanes and an ether. It is a conjugate base of a cariprazine(1+).'}"
+COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxy-5-methoxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxy-5-methoxybenzoic acid.'}"
+COc1cc(C=O)c(-c2cc3c(cc2C=O)OCO3)c(OC)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 heterotricyclic compound, an oxacycle, a cyclic ketone and a cyclic ether.'}"
+CCCCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCC(O)CC1)OCC.[Br-],CI,0,{'generated_text': 'The molecule is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite.'}
+COC12CCC(C(C(=O)c3ccccc3)=C1C(=O)c1ccccc1)C(O)C2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furan-5,10-dione substituted at position 9 by a hydroxy group and at positions 3, 4, and 8 by methyl groups, respectively. It is an organic heterobicyclic compound, a cyclic ketone, an ether, an aromatic ketone and a member of phenols.'}"
+COC(=O)C(C(=O)Cc1ccccc1[N+](=O)[O-])C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-nitro-3-oxopropanoic acid with methanol. It is a methyl ester and a C-nitro compound. It derives from a 2-nitro-3-oxopropanoic acid.'}
+Cn1c(C2CCCc3c2c2ccccc2n3C)cc2ccccc21,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound and a member of adamantanes. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist and a sympathomimetic agent.'}"
+COC(=O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the methyl ester of [2-(2,4,6-tetraiodoanilino)ethyl](phenyl)phosphonic 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 phosphonic ester, a tetraiodobenzene, an enol ether, a member of benzenes and a methyl ester.'}"
+C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C,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-(dimethylamino)butyl group which in turn is substituted by a pyrrolidin-1-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 pyrrolidines, a N-alkylpyrrolidine, a member of pyrrolidines and a tertiary amino compound. It is a conjugate base of a spirotetramat(1+).'}"
+COC(=O)CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-],CI,0,"{'generated_text': ""The molecule is a quaternary ammonium salt that is the bromide salt of methyl (1,1'-biphenyl-4,4'-diyl)bis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a methyl (1,1'-biphenyl-4,4'-diyl)bis(1-methylpyrrolidinium).""}"
+O=C(c1ccccc1)C1S(=O)(=O)OCCOS1(=O)=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by a sulfooxy group. It is an organosulfonic acid and a member of 1,2-benzothiazoles.'}"
+C=C1C(=O)C=C2C=C3C(=O)C(C)(C)CC3(O)C12C,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 7, 8 and 9, oxo groups at positions 3 and 5 and a hydroxy 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 phenols and a cyclic ketone.'}"
+CC(C)C(OC(=O)c1cc(NC(=S)c2cccn2C)ccc1Cl)C(C)C,CA,1,"{'generated_text': 'The molecule is a thienopyridine that is thieno[2,3-d]pyridine which is substituted at positions 1, 4, and 5 by isopropyl, ethyl, and p-chlorophenyl groups, respectively. A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a thienopyridine.'}"
+CC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)O)C1=O,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-carboxy-2-oxo-1,3-dihydroisoindol-2-yl group. It is a lactam, a dicarboximide, a tertiary carboxamide and a dicarboximide.'}"
+COc1cc2cc(OC)c3cc4c(cc3c2c(OC)c1OC)OCO4,CI,0,"{'generated_text': ""The molecule is an methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan.""}"
+Sc1nc(S)c2nc(Nc3ccccc3)sc2n1,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 trimethylsulfanyl and cyclohexyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a thiadiazole and a member of cyclohexanols.'}"
+COCOC1C(=O)N(c2ccccc2)C1c1ccccc1,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 group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+CCCOS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a sulfonamide incorporating a nitroso substituent at position 2. A haptenic carrier, it is used as a non-narcotic cough suppressant. It has a role as an antitussive. It is a C-nitro compound and a sulfonamide.'}"
+CCOC(=O)C(C(=O)c1ccccc1-c1ccccc1C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphonium yl ester that is the ethyl ester of cyclohex-1-ene-1-carboxylic acid in which the hydrogen at position 2 is substituted by a 1-ethoxycarbonyl-4-hydroxyphenyl group. It is a phosphonium yl ester, a cyclohexenecarboxylic acid and an ethyl ester.'}"
+NC1CC(n2ccc(=O)[nH]c2=O)OC1C(O)CO,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.'}"
+CCOC(=O)C1=C(c2ccccc2)N(C(C)=O)Cc2ccccc21,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxycarbonyl group at position 4 and an ethoxycarbonyl 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 ethyl ester, a member of bipyridines, a pyridine alkaloid and a tertiary amino compound. It derives from a hydride of a 2,2'-bipyridine.""}"
+CCOc1ccc(NC(=O)C(=O)C(C(=NN)C(=O)OC)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by a 2-methoxyethyl group at position 3, a hydroxy group at position 4, and a nitro 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, an antihypertensive agent, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a secondary alcohol and a methyl ester.'}"
+CC(=O)c1ccc(NC(=O)C(CC(=O)C=Cc2ccccc2)=NNC(N)=S)cc1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an imidazol-5-yl group. It has a role as a metabolite. It is a member of imidazoles, a thiol and an aromatic ketone.'}"
+Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(pyrrole-2-thioyl)pyrrole-2-carboxamide which is substituted at position 3 by a 2-thienyl group and at position 5 by a methyl group. It is a thienopyrrole, a member of pyrroles, a monocarboxylic acid amide, an olefinic compound and a tertiary carboxamide.'}"
+CCc1cccc(C(C)C)c1NC(=O)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O,CI,0,{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is a thiourea metabolite of dapsone. It has a role as a drug metabolite. It is an organosulfur heterocyclic compound and an organic heterobicyclic compound. It derives from a dapsone.'}
+O=C(NC1=NC2C=CC([N+](=O)[O-])=CC2S1)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O,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 nitro 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.'}"
+Cc1ccc(C)c(NC(=O)C(=O)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.'}"
+CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(N)(N)S1,CI,0,"{'generated_text': 'The molecule is an organic phosphoramidate anion, an organophosphate insecticide and an organophosphate nematicide. It has a role as a xenobiotic, an environmental contaminant and an agrochemical. It derives from a 4-(trimethylammonio)-1,3,5-triazin-2-ium.'}"
+Nc1nc(Cl)c2ncn(C3C=CC(O)CC3)c2n1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.'}
+Cc1cn(C2CC=C(CO)CC2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen.'}"
+CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(CO)C(O)C(O)C1O,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 the aerial parts of Hypericum scabrum, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a member of acetals, a cyclic acetal, an epoxide and a hydroxyether.'}"
+Cc1ccc(C2(C)NC(=S)N(NC(N)=S)C2=S)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 trimethylsulfanyl and cyclohexyl groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a thiadiazole and an organosulfur compound.'}"
+COC1(C)CNCC(C)(C)NC(=O)C(C)(OC)CNCC(C)(C)NC1=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 4-amino-5-(trimethylammonio)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrum side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic ether, a tertiary amino compound, a secondary amino compound and a member of benzamides.'}"
+CC(C)(C)OC(=O)N1CC(C)(C)N2C(=O)C3(CCCO3)C12,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-(tert-butylcarbamoyl) derivatives. 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, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester, a tertiary amino compound, a member of morpholines and a member of ureas.'}"
+O=c1cc(-c2ccccc2)oc2cc(OCCSCCCCCCCCCCSCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-2-[(1R)-1-hydroxy-15-[2-(9-methoxynonyl)cyclopropyl]pentadecyl-9-methoxycinnamic acid. It is an organic disulfide, a member of chromones and a member of oxolanes. It derives from a hydride of a chromone.'}"
+CCOC(=O)C(C)(C)Oc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(2,2-dichlorovinyl)oxy]-2-hydroxypropanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and a secondary alcohol.'}"
+O=C(c1ccc(Cl)cc1)c1ccc(OCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide obtained by formal condensation of one of the carboxy groups of phthalic acid with the amino group of 2-[3-(4-chlorophenoxy)propyl]-2,4,4-trimethylcyclohexane-1,3-diamine. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a dicarboxylic acid diamide, an aromatic ether, a member of monochlorobenzenes and a cyclic ketal.'}"
+CCOC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1,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.'}"
+CCOC(=O)C(C)(C)Oc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,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.'}"
+CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-ethyl-3-(3,4-dichlorophenyl)-2,2-dimethylcyclopropanecarboxylic acid with ethanol. It is a member of cyclopropanes, an ethyl ester, a dicarboxylic acid monoester and a tertiary alcohol.'}"
+CCOC(=O)C(C)(C)Oc1ccc2c(-c3ccc(Cl)cc3)cc(=O)oc2c1,CI,0,"{'generated_text': 'The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a chloro group at position 5, a 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a methyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and an organochlorine compound.'}"
+O=[N+]([O-])c1ccc(C2N3CCCCC3C3CCCCN32)cc1,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.'}
+COc1ccc(C)cc(O)c1=O,CI,0,{'generated_text': 'The molecule is a member of the class of furans that is furan-2-one substituted by a 2-methoxy-1-oxoethyl group at position 2. It has a role as a metabolite.'}
+CC(=O)C1=C(C)Cn2c(=O)c3ccccc3c(=O)n2C1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a methyl group at position 3 and an acetyl group at position 5. 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 pyrroloquinoline, a cyclic ketone, a monocarboxylic acid amide and a tertiary alpha-hydroxy ketone.'}"
+CN1C(=S)CSc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is 1,2,4-thiadiazine with a methylthio substituent at position 3. It has a role as a metabolite. It is a member of dithiocarbamic acids and a thiocarbonyl compound. It derives from a hydride of a 1,2,4-thiadiazine.'}"
+COc1ccc2c3c(nc(O)c2c1C(=O)O)-c1ccccc1CC3,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.'}"
+COc1cc(Nc2cnc3ccc(N)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 methoxy and vinyl substituents at positions 2 and 8 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is an azepinoindole, a member of azepinoindoles, an aromatic ether and a tertiary amino compound.'}"
+CC(C)=CCc1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.'}"
+CC(C)=CCc1c(-c2ccc(O)cc2OC2OC(CO)C(O)C(O)C2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a 3-methylbut-2-en-1-yl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone.""}"
+c1ccc2c(c1)OCCOCCOc1ccccc1OCCO2,CI,0,"{'generated_text': 'The molecule is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.'}"
+CSc1cnc2ccccc2c1Sc1cn(C)c2ccccc2c1=O,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methyl-1-naphthalene-2-thiol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthalenes.'}
+CNC=C(C(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-(2,2-dimethylpropyl)valine with methanol. It has a role as an insect repellent. It is a methyl ester and a member of pyridines. It derives from a N-(2,2-dimethylpropyl)valine.'}"
+CC(C)=C1C2C(C13C(=O)OC(C)(C)OC3=O)C2(C)C,CI,0,"{'generated_text': ""The molecule is an  organic heterotricyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by methyl groups at positions 6, 6, 10 and 11 and a propan-2-ylidene group at position 4 (the cis isomer). Isolated from Calophyllum blancoi 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 enol and a cyclic ether.""}"
+Nc1c(Cl)ncnc1Nc1ccc(Cc2ccc(Nc3ncnc(Cl)c3N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a triazolo[4,3-a][1,4]benzodiazepine skeleton with a chloro substituent at position 8 and a piperazin-1-yl group at position 11. It is a triazolo[4,3-a][1,4]benzodiazepine and a member of piperazines.'}"
+O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,CI,0,"{'generated_text': 'The molecule is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5. It is isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a member of chromanes, a member of phenols and a secondary alcohol.'}"
+C=CCCC1(C)CCCNC1=S,CI,0,{'generated_text': 'The molecule is a member of the class of thioureas that is the S-enantiomer of thiourea. It has a role as a metabolite. It is a member of thioureas and a thiourea.'}
+CC1CC2=C(S(=O)(=O)c3ccccc3)CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)CC21,CI,0,"{'generated_text': 'The molecule is a member of the class of tetracyclines with formula C21H21N2O5 that is substituted at positions 2, 3, and 5 by methyl, sulfooxy, and (2-methylpiperidin-1-yl)methyl groups, respectively. It has a role as a bacterial metabolite. It is a sulfone, a member of tetracyclines and a sulfone. It is a conjugate acid of a dTDP(2-).'}"
+COc1cc2c(cc1OC)C1(c3ccc(Cl)cc3)ON=C(c3ccccc3)N1CS2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a methoxy group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an aromatic ether, a member of 1,3-benzoxazoles, a member of cyclopropanes, a gamma-lactam and a member of isoxazoles.'}"
+Cl.O=C1C(CN(Cc2ccccc2)Cc2ccccc2)CCCC1CN(Cc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of SKF-96365 free base and hydrogen chloride. An anti-inflammatory agent, it is used in rheumatic disorders. It has a role as an anti-inflammatory drug, a muscarinic antagonist and an antipruritic drug. It contains a SKF-96365 free base(1+).'}"
+CN(C)CC1CCCCC(CN(C)C)C1=O.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 antimicrobial agent, a teratogenic agent and a drug allergen. It contains a cyclohexylpenicillin(1+).'}"
+CC(C)N1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S,CI,0,{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic having 1-[2-(2-hydroxypropan-2-yl)-1H-tetrazol-5-yl]acetylamino and 3-(trimethylsulfanyl)acetamido side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a member of tetrazoles.'}
+C=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(=NNC(N)=S)c2ccccc2o1,CI,0,{'generated_text': 'The molecule is an organothiophosphate oxoanion obtained by deprotonation of the phosphate and thiol groups of 1-[(5-nitro-2-furyl)methylene]piperidin-1-ylmethyl phosphonate; major species at pH 7.3. It is a conjugate base of a 1-[(5-nitro-2-furyl)methylene]piperidin-1-ylmethyl phosphonate.'}
+C[N+](C)(C)CC(=O)NN=C(CC(=O)CC(C1=C(O)c2ccccc2OC1)c1ccccc1)C(=O)Nc1cccc(Cl)c1.[Cl-],CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of dextrobupivacaine hydrochloride and hydrogen chloride. 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 dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a (S)-bupivacaine hydrochloride hydrate.'}"
+O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)c1c(O)c2ccccc2oc1=O,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-carboxyethyl 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, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.""}"
+Cc1ccc(NC(=O)C(CC2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)NC2O)=NNC(C)(C)C)cc1,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, a cyclic ketone and a secondary carboxamide.'}"
+CC1(C)CC2=C(SC3C=CC=CC3N2)C(=O)C1C(=O)C(N)=O,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-carboxy-2-methylpropyl group at position 2. It is a metabolite of the agrochemical, thienopyridine. It has a role as a marine xenobiotic metabolite. It is a member of thienopyridines, a ketone, a monocarboxylic acid and a tertiary amino compound.'}"
+Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O,CI,0,"{'generated_text': 'The molecule is a benzothiazine that is 1,3-benzothiazine 1,1-dioxide substituted at position 2 by a 2-nitro-4-(nitrophenyl)butanoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a benzothiazine, a C-nitro compound, a member of pyridines and a tertiary amino compound.'}"
+CC(C)c1cc(C2=[O+][Cu-5]345([OH+]C(c6cc(C(C)C)cc(C(C)C)c6O)=[O+][Mn+2]6(Oc7c(cc(C(C)C)cc7C(C)C)C(=[O+]6)[OH+]3)[O+]=C(c3cc(C(C)C)cc(C(C)C)c3O)[OH+]4)[OH+]C(c3cc(C(C)C)cc(C(C)C)c3O)=[O+][Mn+2]3(Oc4c(cc(C(C)C)cc4C(C)C)C(=[O+]3)[OH+]5)[OH+]2)c(O)c(C(C)C)c1,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.'}"
+Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-chloro-4-(3-cyclohexyl-3-hydroxypropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.'}"
+COc1cc2c(c(C)c1O)C1COc3ccccc3C1O2,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.'}"
+O=C(Cc1ccccc1)NN1C(=O)C(Cl)C1c1cc(Br)ccc1O,CI,0,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,4-benzoxazacyclotridecane-2,5-dione substituted by a [(4-hydroxy-3-bromopyridin-2-yl)amino]methyl group at position 2. It is a lactam, a benzoxazole, a tertiary amino compound and an organochlorine compound.'}"
+O=C1C(Cl)C(c2ccccc2)N1n1cnc2ccccc2c1=O,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-(1H-indol-3-yl)ethyl group at position 5. It has a role as a xenobiotic. It is a 1,4-benzodiazepinone and an indole alkaloid.'}"
+O=C1C(Cl)C(c2ccccc2O)N1n1cnc2ccccc2c1=O,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 tertiary alcohol.'}"
+O=C1C(Cl)C(c2cccc(O)c2)N1n1cnc2ccccc2c1=O,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 chloro group at position 7, a hydroxy group at position 3 and a piperidin-1-yl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of piperidines and an aromatic ketone.'}"
+O=C1C(Cl)C(c2ccc(O)cc2)N1n1cnc2ccccc2c1=O,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 chloro group at position 7, a hydroxy group at position 3 and a methyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+O=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1n1cnc2ccccc2c1=O,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 chloro group at position 7, a hydroxy group at position 3 and a nitro group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1n1cnc2ccccc2c1=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 amino and [(1-methylpiperidin-2-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 secondary amino compound. It is a conjugate base of a N-demethyl-1,3-oxazole(1+).'}"
+COc1ccccc1C1C(Cl)C(=O)N1n1cnc2ccccc2c1=O,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-methoxycarbonyl, cyclohexyl, and methyl groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of pyrazoles, a member of cyclohexanols, a tertiary amino compound, an aromatic ether and a pyrazole antifungal drug.'}"
+COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)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 position 2 by a 5-chloro-2-methoxy-2-oxoethyl group and at position 3 by a 4,5-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl group. It is a pyrrolopyrazine, a member of monochlorobenzenes, a biaryl and a member of pyrrolidines.'}"
+O=C1C(Cl)C(c2ccccc2Cl)N1n1cnc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles.'}"
+O=C1C(Cl)C(c2ccc(Cl)cc2)N1n1cnc2ccccc2c1=O,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-(1H-indol-3-yl)ethyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an indole alkaloid.'}"
+COc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dihydro-2H-pyrrolo[2,3-c]indol-2-one which is substituted at positions 3 and 5 by a 2-methoxy-4-(morpholin-4-yl)phenyl and a methyl group, respectively. A proinsecticide (by hydrolysis of the ethyl carbonate group to afford the corresponding 2-methoxyethyl), it is used for 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 morpholines, a member of indoles, an aromatic ether, a member of pyrroloindoles, a tertiary amino compound and an olefinic compound.'}"
+COc1cc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)ccc1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 8-chloro-8-hydroxy-5-methoxy-2H-cyclohex-2-en-1-one substituted by a 2-hydroxy-4-chlorophenyl group at position 5 and a methoxy group at position 3. It is a small molecule inhibitor of ALK and ROS1 kinase. 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 and an antineoplastic agent. It is a member of monochlorobenzenes, a member of phenols, an aromatic ether, an enone and a cyclic ketone.'}"
+O=C1C(Cl)C(c2cc(Br)ccc2O)N1n1cnc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a bromo group at position 3, a chloro group at position 1 and a 4-hydroxyphenyl 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 phenols, an organochlorine compound, a member of pyrroles and an aromatic ketone.'}"
+O=C1C(Cl)C(c2cc(Br)cc(Br)c2O)N1n1cnc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4 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 an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic amine.'}"
+Cc1ccc(C2C(Cl)C(=O)N2n2cnc3ccccc3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an oxo substituent at position 3 and a chloro substituent at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyrrolopyrazine, a cyclic ketone and an organochlorine compound.'}"
+Cc1noc(C)c1CCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a [(2Z)-3-(4-methoxyphenyl)propoxy]methyl group at position 2 and a trifluoromethyl group at position 5. It is an ether, a member of 1-benzofurans and a member of guaiacols.'}"
+CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S1(=O)=O,CI,0,"{'generated_text': 'The molecule is a thioester that is ethyl 4-nitrosobenzoate in which the hydrogens at positions 2 and 3 are replaced by ethoxycarbonyl and 4-(nitroso)butanoyl groups, respectively. It is a thioester, a C-nitro compound, an ethyl ester, a nitroso compound and a sulfonamide.'}"
+CCOC(=O)C1(C#N)C(c2ccccc2)CC(O)(c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of ethyl 4-(1,3-dimethylpyran-2-yl)cyclohexa-2,5-dien-1-ol with the hydroxy group of 3-nitro-5-(p-nitrophenyl)-1,4-dihydropyrano[2,3-g]chromene-4,6-dione. It is a nitrile, an ethyl ester, a pyranotriazine, a tertiary alcohol and a nitrile.'}"
+COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C)CC4C3C2=O)cc1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic 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-methylpiperidine-2,4-dione. It is a metabolite of the widespread carcinogen 'sarpagine'. It has a role as a marine xenobiotic metabolite, a carcinogenic agent, a genotoxin, a carcinogenic agent and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a gamma-lactam and a bridged compound.""}"
+COC(=O)c1cc(CC(C)C)c2c(c1)[nH]c1ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2-(aminomethyl)cyclohexane carrying four methyl substituents at positions 1, 2, 4 and 5. It is an organic heterobicyclic compound, a methyl ester, a monoterpenoid and an alpha-amino acid ester.'}"
+CCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C,CI,0,"{'generated_text': 'The molecule is a fatty amide obtained by formal condensation of the carboxy group of tetradecanoic acid with the primary amino group of 1,2-dimethylpiperazine. It is a fatty amide, a tertiary amino compound, a member of piperazines and a tertiary amino compound. It derives from a tetradecanoic acid.'}"
+CC(C)OP(=O)(NC(=S)c1ccccc1)OC(C)C,CI,0,"{'generated_text': 'The molecule is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.'}"
+CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O,CI,0,{'generated_text': 'The molecule is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).'}
+O=C1CSC(C(N=Nc2ccccc2)=C2Nc3ccccc3N2)=N1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiomorpholines that is 1,3-thiomorpholine-2,4-diamine in which the amino hydrogen at position 2 is replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an antibacterial drug. It is a member of thiomorpholines, an organosulfur heterocyclic compound, a member of imidazoles, an aromatic amine and a primary amino compound. It derives from a hydride of a 1,3-thiomorpholine.'}"
+S=c1sc2c(n1-c1ccccc1)N=CNC2S,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.'}"
+C=CCN(CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N,N-dimethyl-2-sulfonylpropane-1,3-diamine in which the hydrogens at positions 2 and 6 are substituted by benzyl groups. It is a sulfonamide and a tertiary amino compound.'}"
+Cc1ccc(S(=O)(=O)NCCSS(=O)(=O)c2ccc(C)cc2)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by a dimethylaminosulfonyl group at position 4 and a methyl group at the nitrogen atom. It has a role as a metabolite. It is a sulfonamide and a sulfonamide antibiotic.'}
+CCOC(=O)C1(CO)CSCCSC1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens at position 2 are replaced by an ethoxycarbonyl group. A prodrug for thioxanthine, it is used for the treatment of thalassaemias, particularly acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of hepatic clots in the cornea. It has a role as an antimetabolite, an antiplasmodial drug and a prodrug. It is a member of thioxanthenes, a carboxylic ester and a cyclic ketone.'}"
+CCOC(=O)C1CSCCSC1,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 an ethoxycarbonyl group. A fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant, it is not considered toxic to honeybees. It has a role as an antifungal agrochemical and a Maillard reaction product. It is a member of thiophenes and a carboxylic ester.'}"
+C=CCc1ccc(Oc2cc(CC=C)c3c(c2O)OC(CO)C3c2ccc(O)c(-c3cc(CC=C)ccc3O)c2)cc1,CI,0,"{'generated_text': 'The molecule is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.'}"
+COC(=O)C(CCC#N)(CCC#N)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester that is methyl alaninate substituted by a cyano group at position 3. It is a nitrile and a methyl ester. It derives from a cyanolic acid.'}
+CCCCc1c2c(nc3c1CCCC3=O)CCCC2,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 a methylidene group at position 11 and by oxo groups at positions 3, 7 and 7. It is a bridged compound, a polycyclic olefin and a sesquiterpene.'}"
+CCCCc1c2c(nc3c1CCCC3=Cc1ccccc1)C(=Cc1ccccc1)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a methyl group at position 3, a propyl group at position 8 and a dimethylpyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent.'}"
+COC(=O)c1csnn1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of methylcarbamic acid with methanol. It is a methyl ester and a thiol. It derives from a methanol.'}
+CC1(C)CC(C)(C)CC(O)(C2(O)CC(C)(C)CC(C)(C)C2)C1,CI,0,"{'generated_text': 'The molecule is a beta-diketone that is fenchane in which the hydrogens at the 2- and 5-positions are substituted by hydroxy groups, and in which the hydrogen at the 5-position is substituted by a 2-methyl-4-(trimethylammonio)butyl group. It is a beta-diketone and an ether. It derives from a fenchane.'}"
+CN(C)C=CC(=O)c1cccc(C(=O)C=CN(C)C)n1,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 methyl, dimethylamino, and oxo groups, respectively. It is a quinolone, a tertiary amino compound, a tertiary carboxamide and a tertiary amino compound.'}"
+CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCCC3=Cc1ccccc1)C(=Cc1ccccc1)CCC2,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, 3, and 5 are substituted by hexadecyl, cyclohexyl, and methyl groups, respectively. It has a role as a TGFbeta receptor antagonist. It is a member of benzimidazoles, a member of cyclohexanols and a cycloalkene.'}"
+OC1CSCCCSCCSCCCSC1,CI,0,{'generated_text': 'The molecule is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.'}
+C1CSCCCSCCCSCCCSCCCSCCCSCCCSCCCSC1,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-(1-ethylsulfanyl)hexacosane. It is an organic disulfide and a cyclic ether.'}
+CCCNC(=S)NNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[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 dihydrocaffeic acid. It is a conjugate base of a dihydrocaffeic acid.'}
+O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NNC(=S)Nc1ccccc1,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 trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.'}"
+CCn1c(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n[nH]c1=S,CI,0,"{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-[(2R)-3-(4-methylpent-3-en-1-yl)-1H-pyrazol-5-yl]methylsulfanyl)propane-1,3-diol. It is an organic disulfide and a member of pyrazoles.'}"
+CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1n[nH]c(=S)n1-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 dimethylsulfanediyl group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a thioester. It derives from a triphenylstannane.'}"
+CCOC(=O)CSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)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 organic sulfide and an ethyl ester.'}"
+CCNc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)s1,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.'}
+c1ccc2[nH]c(-c3nc4ccccc4o3)nc2c1,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a quinoline alkaloid and a member of phenols.'}"
+CC(OC1CC(=O)CC2C(=O)C=CC(=O)C12)c1ccccc1,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 cyclohexyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.'}"
+COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-(2-hydroxy-4-oxo-4H-chromen-2-yl)propanoyl and 3,5-dioxocyclohexyl groups, respectively. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a polyketide, a member of phenols, an aromatic ether, an organic heteropentacyclic compound, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+C=CC(C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc(C(C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a 6-methyl-2-(4-methylpent-3-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl group at position 2 and a prenyl group at position 5. Isolated from the rhizomes of Hedychium spicatum, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a member of dioxolanes, a cyclic ketone, an enol ether and a polyketide.'}"
+COc1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,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#CNC(=N)NCc1ccccc1,CM,1,{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of pyridin-3-ylcarbamic acid with the hydrazino group of methylamine. 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 is a hydrazone and a pyridinium ion.'}
+Cl.NC(=O)N=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt that is the monohydrochloride salt of SKF-96365. 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+).'}"
+CCCCN(Cc1ccccc1)C(=NC#N)N(Cc1ccccc1)Cc1ccccc1,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-ethylbenzimidazol-2-yl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It is an azamacrocycle and a member of ureas.'}"
+CSc1nc(O)c2nc(C)c(O)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.'}"
+CC(CCC1SC1(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a tertiary hydroxy group at the 2-position and an alkyl 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.'}"
+CCc1ccc(N=Cc2cc(OC)c(OC)c(OC)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a methoxy group at position 4, a methyl group at position 3 and a m-(trimethylazaniumyl)phenyl group at position 5, and in which the hydrogen attached to the nitrogen at position 6 is replaced by a cyclopropyl group. It is a tertiary amino compound, a member of pyridines and an aromatic ether.'}"
+NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a 1,3-oxazol-2-yl substituent at the 2-position, an N-methyl carbamyl group at the 4-position, and an oxo group at the 5-position. It has a role as a prodrug, an anti-ulcer drug and a hepatotoxic agent. It is a member of 1,3-oxazoles, a beta-diketone and a thioxanthene derivative.'}"
+CC1(C)OC(C#N)CC(CCl)O1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of 3-chloro-4-methylphenol. It is agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a carbamate ester, an organochlorine compound, a member of phenols and a nitrile.'}"
+CC1(C)OC(C#N)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)O1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by a 3,4-dicyano-2-hydroxypropyl group and the hydrogens at position 2 have been replaced by a 3,4-dimethylpentan-2-yl group. It is a nitrile, a butenolide, a carboxylic ester and an aromatic ether. It derives from an acetonitrile.'}"
+Cc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1N=NN(C)C,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation between the carboxy group of cyclohexanecarboxylic acid and the hydrazino group of 1,2,3,4-tetrahydroisoquinoline. It has a role as an antibacterial agent, an antiinfective agent and an antihydrocarbonyl agent. It is a carbohydrazide and a tertiary carboxamide. It derives from a cyclohexanecarboxylic acid.'}"
+CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2C=Cc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the bis(2-ethoxyethyl) ester of cyclopyrazine-1-carboxylic acid. It is a carboxylic ester, a member of pyrazines and an ethyl ester. It derives from a cyclopyrazine-1-carboxylic acid.'}"
+COc1cc(NC(C)=O)c2[nH]c3c(C)cc(NC(C)=O)c(C)c3c2c1,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 ethoxycarbonyl, methyl, and oxo groups, respectively. It is a pyrroloquinoline, a tertiary alcohol, a carbohydrazide and a tertiary alpha-hydroxy ketone.'}"
+Cc1nc2nn(C)cc2c(=O)n1N=Cc1ccccc1,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 cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, 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 pyrazolopyridine, a member of cyclopentanes and an aromatic ketone.'}"
+O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Br)cc12,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-bromo-1-ethyl-2-methylindole-5-carboxylic acid with the amino group of 1-[(1-benzothiophen-2-yl)methyl]indol-6-amine It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of indoles, a monocarboxylic acid amide, a member of benzamides and an organobromine compound.'}"
+O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12,CI,0,{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of rolapitant. It is a tautomer of a rolapitant.'}
+COc1cc(Nc2cnc3cc(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 (2-methoxyethyl)nitrilo group at position 9. 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, a monomethoxybenzene and a semisynthetic derivative. It derives from a harmine.'}"
+O=S(=O)([O-])c1ccc2c3c(ccc2c1)[OH+][Cu-][N+](c1ccc(C=Cc2ccc([N+]4=Nc5c(ccc6cc(S(=O)(=O)[O-])ccc56)[OH+][Cu-]4)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)=N3.[Na+],CM,1,"{'generated_text': ""The molecule is an organic sodium salt that is the trisodium salt of 3,3'-[(7-sulfonato-1,2,4-triazin-7-yl)methyl]-5,7-dihydroxy-5,7-dihydrobenzo[a]phenazine. A histological dye that can be used either on its own or part of a mixture (often as the corresponding sodium salt) or part of a multi-colour complex in solution. It has a role as a fluorochrome and a histological dye. It contains a methyl blue(2-).""}"
+O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[LiH],CA,1,{'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).'}
+CC(=O)c1cccc(N2COC(C)(C)c3nc4ccccc4n3C2)c1,CI,0,"{'generated_text': 'The molecule is a pyrazole that is 1H-pyrazole bearing an acetyl group at position 3, a 2-acetoxyphenyl group at position 2, and a tricyclohexyl group at position 5. It has a role as a metabolite. It is a member of pyrazoles, a member of acetamides, a tertiary amino compound and an organic heterotetracyclic compound.'}"
+CC1(C)OCN(c2ccc(N3CCOCC3)cc2)Cn2c1nc1ccccc12,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at positions 1, 4 and 5 by 1-naphthylmethyl, methyl and cyclopropyl groups respectively. A broad spectrum fungicide used to control a variety of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is moderately toxic to birds as well as most aquatic organisms and earthworms, it is moderately toxic to honeybees. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an oxazolidinone, a member of morpholines, a member of oxazoles, a conazole fungicide and an imidazolidinone fungicide.'}"
+CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C,CA,1,"{'generated_text': 'The molecule is an amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)-1-(2-hydroxyethyl)-4-methyl-1,3-thiazole-4-carboxylic acid with the amino group of 1-(2-amino-1-hydroxyethyl)-2-methylpropan-1-one. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a tertiary amino compound, a secondary carboxamide and a ropinergic antagonist.'}"
+CN1CCOC(C(NC(=O)c2ccccc2)c2ccccc2)C1=O,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-dioxocyclohexyl 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 pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.""}"
+Cc1ccc(C=CC(=O)C(C)C)cc1,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 methyl groups and at position 5 by a methyl group. It has a role as a cofactor.'}"
+CC(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is an alpha-chloroketone that is acetone in which one of the hydrogens is replaced by a 3,5-dichloro-4-methylphenyl group. It is an alpha-chloroketone, a member of benzenes and a methyl ketone.'}"
+CC1(C)OC2OC3COP(=O)(N(CCCl)CCCl)OC3C2O1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl 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 organochlorine compound.'}"
+C#CCN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc21,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.'}"
+CCC(COC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O)NC1c2ccccc2Nc2cccc([N+](=O)[O-])c21,CI,0,"{'generated_text': 'The molecule is a dipeptide that is Glu-N(6)-(L-gamma-glutamyl)-L-serine in which the amino group at position 2 of the lysine has been converted to the corresponding morpholin-4-yl ether. 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 dipeptide, a member of morpholines and a member of indoles. It derives from a Glu-N(6)-(L-gamma-glutamyl)-L-serine and a morpholine.'}"
+N#Cc1nn(-c2ccc(Cl)cc2)c(=N)c2c(N)n3nc(-c4ccccc4)cc3nc12,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-chloro-4-(cyclopropylcarbamoyl)phenyl group at position 3. 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, birds and algae. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a nitrile, a member of cyclopropanes and an organochlorine compound.'}"
+Cl.Cn1ncnc1CCc1ccccc1,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.'}"
+COc1ccc2ccccc2c1CN1CCOCCOCCN(Cc2c(OC)ccc3ccccc23)CCOCCOCC1,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 2-(2-hydroxyethoxy)ethyl group and at position 5 by a 2-(2-methoxyethoxy)ethyl group. It is an ether, a member of benzimidazoles, a primary alcohol and a secondary amino compound.'}"
+CCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCC)c4c3O)c(O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a 2-(diethylamino)ethyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a tertiary amino compound, a triol and an aromatic ether.'}"
+CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, methyl groups at positions 3 and 9, oxo groups at positions 1 and 10 and a formyl group at position 1. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone and an organic heterotricyclic compound.'}"
+Nc1c(C(=O)NN=Cc2ccc(Cl)cc2)sc(=S)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 tetrahydrofuran-2-yl, 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, a member of thiocarboxamides and an olefinic compound.'}"
+COc1ccc(C=NNC(=O)C2=C(N)N(c3ccccc3)C(=C(C#N)C#N)S2)cc1,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 organooxygen heterocyclic compound, a member of azepanes, a member of guanidines, an aromatic ether and a monocarboxylic acid amide. It derives from an amiloride.'}"
+CC(C)C1CNC(=O)C2(CCCO2)CNC(C(C)C)CNC(=O)C2(CCCO2)CN1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-isopropyl-4-[(2-hydroxypropan-2-yl)amino]-2-[(2-methylpropan-2-yl)amino]furo[3,2-g]chromene-3-carboxylic acid with the amino group of ethylamine. It is a member of furans, a tertiary amino compound, a monocarboxylic acid amide and a primary alcohol.'}"
+COC1(C)C=NCC(C)(C)NC(=O)C(C)(OC)C=NCC(C)(C)NC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-amino-1,3-dimethylpyrrolidin-2-one. It is a member of pyrrolidines, a tertiary amino compound, a member of benzamides and a member of pyridines.'}"
+COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)C(C)NC1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-(methoxycarbonyl)-4-methyl-1-(5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of oxazol-5-ylmethylamine. 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 a pyrazolopyrimidine, a C-nitro compound, a member of pyrazoles, an organophosphoramidate ester and a member of oxazolidines.'}"
+O=C1C2C=CC(n3[nH]c(=O)n(Cc4ccccc4)c3=O)CC2C(=O)N1c1ccc(Br)cc1,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-bromophenyl group and at position 6 by a cyclohexyl group. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is a pyrazolopyridine, a member of cyclohexanones, an organobromine compound, a monocarboxylic acid amide and an aromatic ketone.'}"
+O=C1c2ccccc2N2OC3C4CCC(C4)C3C12c1ccccc1,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 cyclopropyl group 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 an antiparkinson drug and a dopamine agonist. It is a benzazepine, a member of cyclopropanes and a cyclic ether. It is a conjugate acid of a N-(1,2-phenyl-1-phenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+O=C1c2ccccc2N2OC3(N4CCOCC4)CCCC3C12c1ccccc1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an oxo group at position 2, a cyclopropyl group at position 3, and a pyrrolidin-1-yl group at position 7. It is a partial agonist of emetogenic glioblastoma. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a phosphorodiamide, a member of pyrrolidines, a tertiary amino compound and an organic heterotricyclic compound.'}"
+CN=C1CC2c3cc(OC)c(OC)cc3CCN2C2=C1C(=O)CC(C)(C)C2.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.'}"
+Cc1cccc2c(=O)c([Se]c3coc4c(C)cccc4c3=O)coc12,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 methylseleno group at position 6 and a methoxy group at position 2. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a member of 1-benzofurans, an organoselenol and a member of p-quinones.'}"
+COc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCCBr)cc3)c3ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). 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 member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.'}"
+O=C(CP(=O)(O)O)c1cccs1,CI,0,{'generated_text': 'The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-(phosphonatomethyl)ethanol(1-).'}
+O=C(O)CN1CCSc2ccccc2CN(CC(=O)O)CCSc2ccccc2C1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 1-[(2-carboxymethyl)sulfanyl]-5-(methylsulfanyl)piperazine-3-carboxylic acid with methanol. It is a methyl ester, a sulfide, a N-acylpiperazine, a N-alkylpiperazine, a dicarboxylic acid monoamide and an organic sulfide.'}"
+CN(CCO)c1nc(O)c2c(n1)CCC2,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by methyl groups and in which the hydrogen attached to the nitrogen has been replaced by a 2-hydroxyethyl group. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a hydride of an ammonia.'}"
+CN(CCO)c1nc(=O)c2c(n1C1OC(CO)C(O)C(O)C1O)CCCC2,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with hydroxy groups at positions 3, 8 and 9, oxo groups at positions 1 and 4 and a propyl group at position 2. It has a role as a metabolite. It is a pyrimidotriazine, a cyclic ketone, a tertiary amino compound, a secondary alcohol and a tertiary alpha-hydroxy ketone.'}"
+O=C(O)c1ccc(C2COc3ccc(Cl)cc3C2)cc1,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavan that is isoflavan substituted by a hydroxy group at position 4'. It has a role as a plant metabolite. It derives from an isoflavan.""}"
+NC1=c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2=NS(=O)(O)=N1,CI,0,"{'generated_text': 'The molecule is an organonitrogen heterocyclic compound that is 1,3,5-triazinane in which the hydrogens at positions 2 and 4 are replaced by nitro groups. It is an organonitrogen heterocyclic compound and a sulfonamide.'}"
+COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)N(C)S(=O)(=O)NC3=N)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.1]heptan-7-one substituted at positions 3 and 6 by (2-amino-4-methoxyphenyl)(methyl)amino and (m-sulfonyl)methyl groups respectively. 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 sulfonamide, an aromatic ether and a tertiary amino compound. It is a conjugate base of a mupirocin(1+).'}"
+O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3,CI,0,"{'generated_text': 'The molecule is a beta-carboline alkaloid that is 9H-beta-carboline substituted by a methyl group at position 1, a cyclopropyl group at position 8 and an oxo group at position 9. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide and an alkaloid.'}"
+Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 1-hydroxy-1-naphthyl group and at positions 3, 4, and 8 by methyl groups. It is a member of tetralins, a member of naphthalenes, a member of phenols and a tertiary alcohol.'}"
+Nc1ccc2nc(Nc3ccc(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.'}"
+Nc1ccc2ncc(Nc3ccc(F)cc3)nc2c1,CI,0,"{'generated_text': 'The molecule is a triazolopyrazine that is [1,2,4]triazolo[1,5-a]pyrazole substituted at positions 3 and 6 by trifluoromethyl and methylamino groups respectively. 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 obesity. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, an K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a triazolopyrazine, a secondary amino compound and an organofluorine compound.'}"
+COc1ccc(CNc2cnc3ccc(N)cc3n2)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.'}"
+COc1cc(Cl)cc(N(O)C(C)=O)c1OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is pyrimidin-2(1H)-one substituted by a chloro group at position 4 and a 2-methoxy-2-oxoethyl group at position 5. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, a member of pyrimidines and a pyrimidone.'}"
+Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)[O-])c3ccccc3nc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of cyclohexylammonium and hydrogen chloride. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic. It contains a cyclohexylammonium.'}"
+Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining the free base of lorcaserin with one molar equivalent of hydrogen chloride. Used as an anti-obesity drug. It has a role as a serotonergic agonist and an appetite depressant. It contains a lorcaserin(1+).'}
+COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of 3,6-dimethylindole and hydrochloric acid. It has a role as a muscarinic antagonist. It contains a 3,6-dimethylindole(1+).'}"
+COc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)c3ccccc3nc12.Cl.[Cl-],CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an antibacterial drug. It contains a cyclazosin.'}
+Cc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(C)c3nc12.Cl,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-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.'}"
+CN1C2CCC1C(=Cc1cccc3c1OCO3)C(=O)C2=Cc1cccc2c1OCO2,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.'}"
+COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.N,CI,0,"{'generated_text': 'The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (aminomethyl)(2-methoxyethyl)amino group at position 2. It is an ether, an aromatic amide and an organosulfonic acid.'}"
+COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is pyran-2-sulfamide which is substituted by a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfanediyl group at position 2. It is a metabolite of the agrochemical pyrene-2-sulfamide. It has a role as a marine xenobiotic metabolite. It is a member of pyrans, an arenesulfamide and a sulfone.'}"
+Nc1cc(-c2ccccc2)nn1-c1nsc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,4-tetrazole substituted at position 1 by a trimethylamino group. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1,2,4-tetrazole.'}"
+O=C(O)CCC(=NNc1nsc2ccccc12)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a hydroxy group, while the other is substituted at a meta position by a methyl group and at the para position by a dihydropyrimidin-4-yl group. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a pyrimidone, a member of azobenzenes, a member of pyrimidines and a secondary alcohol.'}"
+CCCCCCCSc1nc2c(C(=O)OCC)ncn2c2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 6H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 6 by methyl, heptyl, and (2-methylpiperidin-1-yl)sulfanyl groups, respectively. It is a member of imidazoles, an sulfoxide and an organic heterobicyclic compound.'}"
+CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)o2)c1C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a clavulone that is a chlorophyllide derived from 3,4-dihydroxy-5-methoxy-2-tetrahydrofuran-3-carboxylic acid. It is a clavulone, a methyl ester, an enoate ester and a tetrahydrofuranone.'}"
+CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)s2)c1C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester that is the ethyl ester of a tetracyclic carbon. It has a role as a pheromone, a metabolite, an anti-inflammatory agent and an antineoplastic agent. It is a cyclohexenecarboxylate ester, a tetracyclic diterpenoid and an ethyl ester. It derives from a hydride of a tetracyclic diterpenoid.'}"
+CCCc1cc(-c2ccc(-c3cc(CCC)c(C=O)[nH]3)s2)[nH]c1C=O,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the 2-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-deoxy-11-oxopentalenic acid.'}"
+N#Cc1ccc(Nc2cnc3ccc(N)cc3n2)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.'}"
+N#CC(=Cc1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)C(C#N)=Cc3ccc(O)c(O)c3)CC2)CC1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a 3,5-dihydroxyphenyl group and at the 4-position by a 4-(2-cyanoethyl)piperidin-1-yl group. It is a nitrile, a member of piperidines, a nitrile and a member of guanidines. It derives from a hexanenitrile.'}"
+Cc1ccc(N2C(=O)C(=C3Sc4c(nc(C)n(C)c4=O)N3c3ccccc3)SC2=S)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-dimethylthiophen-3-yl)sulfanyl and 1,2,4-triazol-1-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 member of thiophenes, a member of benzenes, a thiophenecarboximide and an organic sulfide.'}"
+N#Cc1c2ccccc2cn1-c1ccc(F)cc1,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 nitrile 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 member of 2-benzofurans. It derives from a hydride of a 2,3-dihydro-2-benzofuran.'}"
+COc1ccc(S(=O)(=O)O)cc1C(=O)c1cc(S(=O)(=O)O)ccc1OC.N,CI,0,"{'generated_text': 'The molecule is a sulfone that is the methyl ester of 3-(methanesulfonyl)-4-methoxybenzoic acid. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a sulfone, a member of benzoic acids, a methyl ester, an aromatic ether and an olefinic compound.'}"
+COc1ccc(S(=O)(=O)OC)cc1C(=O)c1cc(S(=O)(=O)OC)ccc1OC,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 [(methoxycarbonyl)oxy]methyl group at position 5 and a methoxy group at position 6. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an aromatic ether, a carboxylic ester and a member of 1,4-benzoquinones.'}"
+CN(C)S(=O)(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2O)c1O,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries a 1,3-dihydroxypropyl group and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a member of monochlorobenzenes.'}"
+COc1c(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2OC)cc(Cl)cc1S(=O)(=O)N(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. 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 organochlorine compound, an organosulfonate ester, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.'}"
+COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(S(=O)(=O)N(C)C)c1OC,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-dichloro-4-methoxybenzoic acid with the amino group of 1-[(4-amino-3-chloro-2-methylphenyl)sulfonyl]methylamine. 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 benzamides, an aromatic ether, a monocarboxylic acid amide and a sulfonamide fungicide.'}"
+COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)c1cc(S(=O)(=O)N(C)C)ccc1OC,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-dimethoxybenzoic acid with the amino group of 3-(trimethylsilyl)propanol. It is a sulfone, a member of benzamides and a member of methoxybenzenes.'}"
+CCC1C(=O)OCc2c1cc1n(c2=O)CCC12OCCO2,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by an ethyl group at position 3, a hydroxy group at position 1 and a propanoyl group at position 5. It is a cyclic ketone, a beta-amino acid ester, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+O=c1n(CC2CO2)c2ccccc2n1CC1CS1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-thienyl)propyl group at the nitrogen atom. It is a member of morpholines and a member of thiophenes. It derives from a morpholine.'}
+CC[Ge](CC)(CC)OC(=O)CCC(=O)O[Ge](CC)(CC)CC,CI,0,{'generated_text': 'The molecule is a diester obtained by the formal condensation of both the carboxy groups of glutaric acid with two molecules of diethylamine. It has a role as a metabolite. It derives from a glutaric acid.'}
+CN(C)CCNc1c2ccccc2nc2cccc([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+).'}"
+C[N+](C)(O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.[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.'}
+COc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl,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-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.'}"
+CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)OCc1ccccc1)C(C)C)C(C)C,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.'}"
+COc1cc(C(C#N)NNC(=O)Cc2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dimethoxyaniline with the amino group of morpholine. It is an aromatic amide, a monocarboxylic acid amide and a nitrile. It derives from a morpholine.'}"
+N#CC(NNC(=O)c1ccccc1O)c1c(O)ccc2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-hydroxy-3-methylpyrrole in which the hydrogen at position 1 has been replaced by a 1-hydroxycyclohexyl 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 pyrroles, a nitrile and a monohydroxypyrrole.'}"
+Cc1cc2ncn(-c3nc4ccccc4nc3C(C#N)S(C)(=O)=O)c2cc1C,CI,0,"{'generated_text': 'The molecule is a naphthalenesulfonamide that is cyantraniliprole in which the thiol hydrogen is replaced by a p-cyanophenyl group. A broad-spectrum nematicide, it is used to control a range of diseases including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as an anthelminthic drug, a nematicide and an antifungal agrochemical. It is a naphthalenesulfonamide, a member of thiophenes, a naphthalenesulfonamide, a tertiary amino compound, a member of cyclopropanes and an imidazole fungicide.'}"
+Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted at positions 1 and 3 by cyclohexyl and methylsulfonyl groups respectively. It has a role as an Arabidopsis thaliana metabolite. It is an enone, a member of indoles, a sulfone and a member of cyclohexanols.'}"
+Cc1ccc(S(=O)(=O)C2c3nc4ccccc4cc3-c3nc4ccccc4nc32)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is the 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.'}
+CC(c1ccc2c(c1)CCC1C2CC2OC23CC=CC(=O)C13C)C1CC2(C)OC2(C)C(O)O1,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 heterotricyclic compound and a cyclic ether.'}"
+COc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N,CA,1,"{'generated_text': 'The molecule is a non-proteinogenic alpha-amino acid that is methyl alaninate substituted by a 2-(2,6-dichlorobenzyl)-4-(2,4,6,8-tetramethyl-5,6,7,8-tetrahydropyrano[3,2-a][1,4]benzodiazepin-4-yl) group at position 2. It is a non-proteinogenic alpha-amino acid, a tetrahydropyranobenzodioxin and a chloro-1,4-dihydropyranoside.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N,CA,1,{'generated_text': 'The molecule is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-).'}
+COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.N,CI,0,"{'generated_text': 'The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (aminomethyl)(2-hydroxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic ketone.'}"
+CC(C)(Oc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl,CI,0,"{'generated_text': 'The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-chlorophenyl 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.'}"
+COCOc1ccc(Cn2c(=O)n(C)c(=O)c3c2ncn3C)cc1[N+](=O)[O-],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.'}
+CCOC12CC(OC)C3(O)CC(C1C3O)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43,CI,0,"{'generated_text': 'The molecule is a synthetic diterpenoid that is adxanthroline in which the carbon atoms at positions 1, 3, 7, and 10 are replaced by nitrogen atoms. It is an adxanthroline and a tertiary amino compound. It derives from an adxanthroline.'}"
+Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n2ccnc12,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-chlorophthalic acid with the primary amino group of 2-(aminomethyl)-1,3-diazepane. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of phthalic acids, a member of diazepanes, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of a kanasulfonamide(1+).'}"
+C[n+]1ccn2c3nc4ccccc4nc3c([O-])c(C#N)c21,CI,0,"{'generated_text': 'The molecule is a cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion and a cyanine dye.'}"
+C[n+]1c(Cl)cn2c3nc4ccccc4nc3c([O-])c(C#N)c21,CI,0,"{'generated_text': 'The molecule is a cationic unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.'}"
+CC1(C)OC2C3OC(C(Cl)(Cl)Cl)=NC3C(I)C(N3C(=O)c4ccccc4C3=O)C2O1,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 chloro group at position 5, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8a and a formyl group at position 3. It is a metabolite of the agrochemical, chlorifosulfuron-methyl-sodium. It has a role as a marine xenobiotic metabolite. It is a member of pyrroloindoles, an alkaloid, an organochlorine compound, an organic heterotricyclic compound, a cyclic ketone, a tertiary alcohol and a member of phenols.'}"
+CC1CSC(=S)N1C(=O)N1C(=S)SCC1C,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids 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 other fungal diseases. 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 member of dithiocarbamic acids and a thiadiazinane.'}"
+Cc1cc(C)c(NS(=O)c2ccc(Cl)cc2)c(C)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. 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 sulfamides and a sulfamide fungicide. It derives from a sulfamide.'}"
+CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is N,N-dimethyl-2-nitropropanamide substituted by a 1-(2-methylphenyl)-N-(1-methoxypropan-2-yl) group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of nitrobenzenes, a monocarboxylic acid amide and an aromatic amide.'}"
+CCCCCC=C(c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1ccc(OC)c(S(=O)(=O)N(C)C)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-(dimethylamino)oct-2-en-1-yl group. An antibiotic that is active against a broad spectrum of Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections. It has a role as an antibacterial drug. It is a member of sulfamides, an enone, an organic sulfide, a tertiary amino compound, a carbobicyclic compound and a sulfonamide antibiotic. It is a conjugate base of a sulfamide(1+).'}"
+COc1nc(NC2OCC(O)C(O)C2O)c(NC2OCC(O)C(O)C2O)c(=O)n1C,CI,0,"{'generated_text': 'The molecule is a hydrate that is the dihydrate 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.'}"
+OC12c3ccccc3C1CCCCC2N1CCCC1,CI,0,"{'generated_text': 'The molecule is a benzocycloheptapyridine that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]pyridine which is substituted by a methyl group at position 1 and by a pyrrolidin-1-yl group at position 5. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a benzocycloheptapyridine and a member of pyrrolidines.'}"
+CCN(CC)c1cccc2c1C(=NO)CCCC2,CI,0,"{'generated_text': 'The molecule is a tertiary amine that is N-propyl-1,2-oxazol-3-amine carrying an additional 4-(diethylamino)butyl substituent at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is a tertiary amine and a member of isoxazoles.'}"
+Cl.OC12CCCCCC1(N1CCOCC1)c1ccccc12,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-(morpholin-4-yl)propyl group. It is a member of morpholines and a tertiary amino compound. It contains a 3-(morpholin-4-yl)propyl group.'}"
+CCN(CC)c1cccc2c1C1(O)CCC3(CC21)OCCCCO3,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a 2-(diethylamino)ethyl 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 oxolanes, a member of phenols, an aromatic ether and a tertiary amino compound.'}"
+CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O,CI,0,"{'generated_text': 'The molecule is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a tripyrrin.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic with acetamidomethyl and (2-cyclopropyl-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a member of thiadiazoles.'}"
+COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and 3,5-dioxo-2-furyl groups, respectively. It derives from a uracil.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc(O)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic with acetamido and pyridinium-1-ylmethyl substituents at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a member of pyridines.'}"
+CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of acetaminophen sulfate, 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 acetaminophen sulfate.'}"
+COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)c(OC)c1,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 ethoxycarbonyl, methyl and 3-(2-methoxyethyl)-2-oxoethyl groups respectively. It has a role as a hyperglycemic agent and an insulin secretagogue. It is a pyrimidone, a member of pyrimidines and an aromatic ether.'}"
+CCCCCn1cnc2c1S(=O)(=O)N(C)C(NC(=O)c1ccccc1)=N2,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 hexyl and ethyl groups, respectively. It is a sulfonamide, a member of benzimidazoles and a tertiary amino compound.'}"
+COc1cc2c(cc1OC)C1=Cc3cc(OC)c(OC)cc3C(C)N1C=C2,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 organic heterotricyclic compound.'}"
+COC1OC(C)C(NC(=O)OCC(Cl)(Cl)Cl)C2OC(C)(C)OC12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is N-(2,2-dichloroethoxy)-2-(1,2,4-triazol-1-yl)ethanimidoyl isothiocyanate in which the hydrogen attached to the nitrogen is replaced by a 2,2-dichloroethoxy group. 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 xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dichlorobenzene, an oxazolidine, a carboxylic ester, a tetrachlorobenzene, an ether and a methyl ester.'}"
+COC(=NN=Cc1ccc(OC)c(OC)c1)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a pyrazolecarboxylate ester that is the methyl ester of (2,3,5-triphenyl)pyrazol-5-carboxylic acid. A fungicide used to control a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an antifungal agrochemical. It is a pyrazolecarboxylate ester, a member of pyrazoles and a benzyl ether.'}"
+CC(=NNC(=O)c1ccncc1)c1ccccc1F,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridazines that is pyridazin-3(2H)-one substituted by an acetylamino group at position 4 and a fluoro group at position 2. It is a metabolite of the drug flurazepam. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyridazines, a member of monofluorobenzenes and a member of monofluorobenzenes.'}"
+CC(=NNC(=O)c1ccncc1)c1cccc(F)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridazines that is pyridazin-3(2H)-one substituted by an acetylamino group at position 4 and a fluoro group at position 2. It is a metabolite of the drug flurazepam. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyridazines, a member of monofluorobenzenes and a member of monofluorobenzenes.'}"
+CC(=NNC(=O)c1ccncc1)c1cccc(C(F)(F)F)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 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound.'}"
+COc1ccc(C(C)=NNC(=O)c2ccncc2)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,4-benzodiazepin-2-one with the amino 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 and a member of 1,4-benzodiazepines.'}"
+COc1ccc(C(C)=NNC(=O)c2ccncc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 1,3-dihydro-2H-1,4-benzodiazepin-2-one with the amino 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 and a member of 1,4-benzodiazepines. It derives from a 1,3-dihydro-2H-1,4-benzodiazepin-2-one.'}"
+Cc1ncc([N+](=O)[O-])n1CCN(C)C(=O)CCCn1ccnc1[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-L-arginine) with the N-terminal amino group of glycine. It is a tripeptide, a C-nitro compound and a member of guanidines.'}"
+CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32.COS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is an organosulfate salt obtained by combining equimolar amounts of equimolar amounts of essaspulvinone and benzenesulfonic acid. Used for the treatment of a variety of cardiac disorders. It has a role as an anti-arrhythmia drug. It contains an essaspulvinone(1+).'}
+CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)COC.[I-],CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1-methoxyethyl)-1-methyl-1H-pyrrolidinium-1-yl group and the sulfonyl sulfur carries a 1,1-distearoyl group. It derives from a hydride of a 1-pyrrolidinium.'}"
+CC1(O)CC2C(CC1SC1CC3C(CC1(C)O)C3(C)C)C2(C)C,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 cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.'}"
+O=C1Cc2ccccc2CCc2ccsc21,CM,1,{'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.'}
+O=C1C(c2ccccc2)=C(O)c2cccc3cccc1c23,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+Cl.NC(CSSCC(N)Cc1ccccc1)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N-(2,4-dimethylthiomorpholine) with the hydrazino group of 1,4-dihydro-2H-1,4-benzothiazine. 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 1,4-benzothiazoles. It derives from a 1,4-benzothiazine.'}"
+CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the cyano(3-acetyl-2,6-dimethyl-1,3-dioxolan-4-yl)methyl ester of [(3-carboxy-4-chlorophenyl)(2-hydroxyethyl)]carbamic acid. It is a nitrile, a carbamate ester and an oxacycle.'}"
+O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,CI,0,"{'generated_text': 'The molecule is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an oxo group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heterotetracyclic compound, a morphinane alkaloid and a cyclic ketone. It is a conjugate acid of a naloxone(1-).'}"
+CCN1CCC(O)(C=Cc2ccc(Cl)cc2)C(C(=O)C=Cc2ccc(Cl)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+).'}
+CC(C=Cc1ccccc1)=NN=C(C)C=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite.'}"
+CN(C)CC1CCc2ccccc2C1=O.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.'}"
+COc1cccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C(O)C3O)n2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4,5-tetrahydropyrazine-3-carboxylic acid substituted by a (3-hydroxy-4-methoxyphenyl)methyl group at position 2 and a (1-hydroxy-4-methoxyphenyl)methyl group at position 5. It is a member of pyrazines, an aromatic ether, a diol and a tertiary alcohol.'}"
+OCC1OC(n2nc(-c3ccccc3)nc2-c2cnccn2)C(O)C1O,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.'}
+COc1ccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C3O)n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a 4-methoxyphenyl group at position 1. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of pyrazines, a cyclic ketone, an aromatic ether, a tertiary alcohol and a member of phenols.'}"
+Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CCN1CCN(CCO)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a 2-(2-hydroxyethyl)piperazin-1-yl group at position 2. 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 and an anti-inflammatory agent. It is a member of chromones, a N-alkylpiperazine, a N-(2-hydroxyethyl)piperazine and a N-alkylpiperazine.'}"
+CC(=O)NC(C)(C)C1CC=C(C)C(=NO)C1,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-hydroxy-3-methylbenzoic acid with the amino group of 3-(tert-butylamino)-1-oxopropan-2-one. It is a member of benzamides, an alpha-amino acid ester and a tert-butyl ester.'}"
+CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccc(N4C(=O)C5C6CC7C8(C)CCCC(C)(C(=O)O)C8CCC7(C=C6C(C)C)C5C4=O)cc2)C(=O)C13.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of tetracycline. It has a role as an anti-allergic agent, a H1-receptor antagonist and an anti-allergic agent. It contains a tetracycline(1-).'}"
+CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2cccc(N4C(=O)C5C6CC7C8(C)CCCC(C)(C(=O)O)C8CCC7(C=C6C(C)C)C5C4=O)c2)C(=O)C13.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of tetracycline. It has a role as an anti-allergic agent, a H1-receptor antagonist and an anti-allergic agent. It contains a tetracycline(1-).'}"
+CN1CCN(C(=S)N(C(=O)c2ccco2)c2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is N-methyl-1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is replaced by a 5-methyl-1,3-oxazol-2-yl 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 a member of oxazolidines, a member of 1,3-oxazoles and an oxacycle.'}"
+CN(C(=O)c1cccs1)C(=S)N1CCN(c2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the amide formed from formal condensation of the carboxy group of 4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a][1,4]diazepine-5-carboxylic acid with the amino group of 2-aminopyridine. It has a role as an antidepressant and a sedative. It is a N-alkylpiperazine, a N-arylpiperazine and a member of thienodiazepines.'}"
+CN(C(=O)c1ccc(Cl)cc1)C(=S)N1CCN(c2ccccn2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the amide formed from formal condensation of the carboxy group of 4-[(2-methylpiperazin-1-yl)methyl]-1,3-thiazolidine-5-carboxylic acid with the amino group of N-pyridin-2-ylthiophene-2-amine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of thienodiazepines, a N-arylpiperazine and a pyridinecarboxamide.'}"
+O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1,CI,0,"{'generated_text': ""The molecule is a member of the class of thiomorpholines that is 1,3-thiomorpholine-2,5-diamine in which the amino hydrogen at position 2 is replaced by a 5-cyclohexyl-1-(pyridin-2-yl)propyl group. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of thiomorpholines, a member of pyridines, a tertiary amino compound and a secondary amino compound.""}"
+O=C(c1ccco1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-(2-pyrrolidin-2-yl)ureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 1,2-dithiocarbazol-5-yl group, while a hydrogen attached to the other nitrogen is replaced by a 3-(pyridin-2-yl)propyl group. It is a c-Jun N-terminal kinase inhibitor (JNKT) kinase inhibitor. It has a role as a kinase inhibitor and an antineoplastic agent. It is a member of ureas, a member of pyrrolidines, a N-acylurea and an organosulfur compound.'}"
+CC=C(C)C(=O)OC1C(O)CC(c2ccc3c(c2O)C(=O)C2=C(O)C4(OC)C(=O)C(C(N)=O)=C(O)C(CC(=O)c5ccccc5O)C4CC2C3(C)OC)OC1C,CI,0,"{'generated_text': 'The molecule is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has a role as an antimycobacterial drug. It is an anthracycline antibiotic, an aminoglycoside, a deoxy hexoside, an aromatic ether and a cyclic ketone.'}"
+COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is (8R)-8-methoxyguanidine in which the hydrogen on the amino group at position 9 is substituted by a methoxy group. It has a role as an adrenergic uptake inhibitor, an antidepressant, a sedative and a serotonin uptake inhibitor. It is a member of guanidines, an aromatic ether and a member of benzenes. It derives from a guanidine.'}"
+Nc1ncnc2c1ncn2CC1COC(CO)O1,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.'}"
+COC(=O)C12CSCN1C(=O)C(C(C)=O)=NN2C(=O)C(OC)(c1ccccc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-carboxy-3-(trifluoromethyl)phenyl group at position 3. 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 synthetic auxin. It is a member of pyrimidines, a cyclic ketone, a member of monochlorobenzenes, an organofluorine compound and a pyrimidine fungicide.'}"
+COc1ccc(C2SC(C)C(=O)N2c2nc(-c3nc(-c4ccc(Cl)cc4)cs3)cs2)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 methylthio and 4-chloro-3-methoxyphenyl substituents at positions 4 and 5 respectively. It is an organochlorine compound, an organosulfur compound, a member of thiazolidines and a thiocarbonyl compound.'}"
+CCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antimicrobial agent and a nephrotoxin. It contains a bosutinib.'}
+O=C1CN(c2ccccc2)C(=O)CN1CCN1CC(=O)N(c2ccccc2)CC1=O,CI,0,"{'generated_text': 'The molecule is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.'}"
+O=C1CN(c2cccc(Cl)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(Cl)c2)CC1=O,CI,0,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.'}"
+O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=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 trifluoromethyl group and at position 1 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is an azabicycloalkane, a member of morpholines, an organofluorine compound and a tertiary amino compound.'}"
+CC[N+]1(C)CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1.[Br-],CI,0,"{'generated_text': 'The molecule is an organic bromide salt that is the bromide salt of ethyl 4-(1,2,3-trimethylpiperidin-2-yl)-2,2-dimethyl-1,3-benzoxepine-7,8-diol. A muscarinic antagonist, it is used in the treatment of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as a muscarinic antagonist, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a quaternary ammonium salt, a bromide salt and a quaternary ammonium salt.'}"
+Cl.O=C1CCCCC1CN(Cc1ccccc1)Cc1ccccc1,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of (R)-benproperine and hydrogen chloride. It is a tertiary amino compound and a hydrochloride. It contains a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine hydrochloride.'}
+Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(N)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 a methyl and a keto function respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of benzimidazoles, a carbamate ester and a primary amino compound.'}"
+O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccn1,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. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of cyclohexanols and a member of monochlorobenzenes.'}"
+Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of cyclohexanecarboxylic acid with the amino group of 2-nitroaniline. It is a monocarboxylic acid amide, a C-nitro compound and a member of cyclohexanols. It derives from a cyclohexanecarboxylic acid.'}"
+Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1O,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 antiinfective agent, an antibacterial drug, a fatty acid synthesis inhibitor and a xenobiotic. It is a member of benzimidazoles, a carbamate ester, a secondary alcohol and a member of phenols.'}"
+Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(CS)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 thioxo and oxo groups, respectively. It is a member of benzimidazoles, a hydrazone and a thiocarbonyl compound.'}"
+Cc1nc2ccccc2c(=O)n1NC(=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 glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a monocarboxylic acid amide.'}"
+O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a benzotriazine that is 1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine which is substituted at position 3 by a 1-(p-nitrophenyl)ethyl group and at position 7 by a cyclohexyl 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 drug and an antifungal drug. It is a benzotriazine, a C-nitro compound, a cycloalkene and a member of cyclohexanones.'}"
+CC1=NC(=Cc2cc(Br)cc(Br)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine which is substituted at positions 3 and 5 by (pyridin-3-yl)methyl and oxo groups, respectively. It is a fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of benzotriazines, an organobromine compound, a N-acylpyridine and an oxolane.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1)SC(=N)N2,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 phenyl and methyl groups respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of pyrazines and an organic sulfide.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1O)SC(=N)N2,CM,1,"{'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 2-amino-2-oxoethyl groups, respectively. It is a metabolite of the anti-hypertensive drug, eszopiclone. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a pyrazolopyridine, a member of phenols, a ketone and a primary amino compound.'}"
+COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc1,CM,1,"{'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 cyclohexyl group at position 5. It is an active metabolite of riociguat and a soluble guanylate cyclase inhibitor. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antihypertensive agent, a drug metabolite and a marine xenobiotic metabolite. It is a pyrazolopyridine, a member of cyclohexanones, an aromatic ether and a ketone hydrate.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine which is substituted at positions 2 and 5 by tetrahydrofuran-2-yl and p-chlorophenyl groups, respectively. A fungicide, it is used for the control of rice blast. It has a role as an antifungal agrochemical. It is a member of pyrrolidines, a member of monochlorobenzenes, a member of ureas, a biaryl and an aryl sulfide.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2,CM,1,{'generated_text': 'The molecule is the dianion resulting from the removal of two protons from the resulting nitogen. It is a conjugate base of a nitrazepam.'}
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1)SC(=N)N2,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a [4-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl group at position 3. It is a member of 1,3-oxazoles, a ketone and a nitrile.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2,CM,1,{'generated_text': 'The molecule is the dianion resulting from the removal of two protons from the resulting nitogen. It is a conjugate base of a nitrazepam.'}
+COc1cccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)c1,CM,1,"{'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. It has a role as an antihypertensive agent, a drug metabolite and a soluble guanylate cyclase activator. It is a pyrazolopyridine, a member of pyridines, a methyl ester and an aromatic ether.'}"
+COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc(OC)c1OC,CM,1,"{'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-(5-methoxy-2-oxo-1,3-dihydro-2H-pyran-4-yl)ethyl group at position 5. It is a member of pyrazolopyridines, a monomethoxybenzene, a methyl ester, a member of pyrazoles and a tertiary carboxamide.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(N(C)C)cc1)SC(=N)N2,CM,1,"{'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-(dimethylamino)ethyl]nitrilo, 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 pyrazoles, a tertiary amino compound, a cycloalkene, a conazole fungicide and an imidazole fungicide.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(C=Cc3ccccc3)cc1)SC(=N)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an additional 1,3-benzothiazol-2-yl substituent at position 5. It has a role as a mouse metabolite. It is a member of pyrrolizines, a benzothiazolidine and a sulfoxide.'}"
+Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2,CI,0,"{'generated_text': 'The molecule is a broad-spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant, it is not clear whether the absolute configuration is R,R (as drawn) or S,S. It has a role as an antifungal agrochemical. It is a sulfone, an imidazole fungicide, a member of phenols, a cyclic ketone, a bridged compound and an olefinic compound.'}"
+CC(=O)NC1=NC(=O)C(=Cc2ccc(Cl)cc2Cl)N1C,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichlorophenyl group and at position 4 by an acetamido group. A pre-emergence herbicide used to control annual dicotyledonous weeds and grasses 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 acetamides, a dichlorobenzene and an aromatic ketone.'}"
+Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)Oc2ccccc2C1=O,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 5-oxo-1,3-dihydro-2H-isoindol-2-yl group. It is a pyrazoloquinoline and an organosulfur compound.'}"
+O=C1Oc2ccccc2C(=O)C1=CNC(=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 mercapto and cyclohexyl groups, respectively. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a Sir2 inhibitor, a metabolite and an antineoplastic agent. It is a member of benzimidazoles, a member of cyclohexanones and a thioester. It derives from a hydride of a 2,6-dihydro-2H-benzimidazole.'}"
+CC1=CC(=O)C(=CNC(N)=S)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a thione and an aromatic ketone.'}"
+Cn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O,CI,0,{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole substituted by a isothiocyanatomethyl group at position 3. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a member of indoles.'}
+COc1cc(C=C2SC(NNc3nc(-c4ccc(Br)cc4)cs3)=NC2=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 3-(4-bromophenyl)propyl group at position 1. It has a role as a metabolite. It is an aryl sulfide, a member of thianthrenes and an organobromine compound. It derives from a thianthrene.'}"
+CC1=CC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)O1,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.'}"
+CCCCCCCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,4-benzoxazoles that is 1,4-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by a nonyl group. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, 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 a member of 1,4-benzoxazoles and a heteroaryl hydroxy compound.'}"
+CC(C)OP(=O)(CCCCCCCCCC=Cc1ccc2c(c1)OCCOCCOCCOCCO2)OC(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of glycerols that is 1-benzyl-2-methylpropan-1-ol carrying an additional phosphoryloxy substituent at position 3. It is an aromatic ether, a member of glycerols and a phosphate ester.'}"
+COc1ccc2c(c1)OCC1c3ccc(OCc4ccccc4)cc3OC21,CM,1,"{'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-phenoxypropyl 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.'}"
+COc1ccc2c(c1)OCC1c3cc(OC)c(OCc4ccccc4)cc3OC21,CA,1,"{'generated_text': 'The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, methyl groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.'}"
+O=C1Nc2ccccc2C1=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine.'}"
+Cc1ccccc1NC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2.[BrH2+],CI,0,"{'generated_text': 'The molecule is an organic bromide salt of sapropterin. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It contains a sapropterin.'}"
+NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Nc3ccccc3C2=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.'}"
+O=C1Nc2ccccc2C1=NNc1nc(-c2ccccc2)cs1,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 p-(tetrazol-5-yl)phenyl group and a pyridin-4-yl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of pyridines and a member of phenylureas.'}"
+COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,3-dihydro-2H-pyrazolo[4,3-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by methoxy, 2-(2-methoxyethyl)carboxy, and oxo groups, respectively. It is a pyrazoloquinoline, an aromatic ether, an oxo monocarboxylic acid and a thioester.'}"
+CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O.c1ccncc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is benzamide substituted by a prenyl group at position 4 and a dimethylallyl group at position 2. It is a metabolite of the plasticisers di-2-ethylhexadecyl phthalate (DEHP) and di-2-ethylhexadecyl adipate (DEHA). It has a role as a fungal metabolite and a cyclooxygenase 2 inhibitor. It is a member of benzamides, a dicarboxylic acid and a member of benzamides.'}"
+I.O=CSC(=Nc1ccc(Cl)cc1)NC(=O)COc1ccc(Cl)cc1,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)c1cc(C(=O)OC)c(CC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1CC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,CI,0,{'generated_text': 'The molecule is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-chloro-3-[2-(trifluoromethyl)phenyl]aminoethyl group at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of monochlorobenzenes. It derives from a EDTA.'}
+Cc1sc(NN=C2C(=O)Nc3ccccc32)nc1-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 4 by tetrahydrofuran-2-yl, methylene and cyclopropyl 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 member of cyclopropanes and an olefinic compound.'}"
+NC(=S)NNC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1,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-thienyl group at position 2 and by a [(5-methyl-1,3-oxazol-2-yl)carbamothioyl]nitrilo group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.29 nM) but not phosphoinositide hydrolysis. Induces G1 cell cycle arrest in G0/G1 phase. 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 1,3-oxazoles, a member of 1,3-oxazoles, a thienyl ester, a secondary amino compound and an aromatic amine.'}"
+O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2ccccc2O)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,4-dihydropyrrolo[2,3-c]pyridine-3,14-dione carrying two additional hydroxy substituents at positions 4 and 7. It is a pyrrolopyridine, a cyclic ketone, an aromatic ketone and a lactol.'}"
+CC1=CC(=O)C(=CNC(=S)c2ccccc2)C(=O)O1,CI,0,"{'generated_text': 'The molecule is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a (methylthio)methyl group at position 5. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a thioester and a member of methylpyridines.'}"
+CCCNC(=S)NC=C1C(=O)C=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 methyl group at position 2 and by a pentanoyl group at position 5. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is a member of 1,4-benzoquinones and a carbamate ester.'}"
+COc1cc(C=C2C(=O)N=C(NC(C)=O)N2C)ccc1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyridine that is 5-oxo-5,8-dihydropyrazolo[1,2-a]pyridine-3-carboxamide substituted at position 2 by a 3-methoxy-4-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It is a pyrazolopyridine, a carbamate ester, an enol, an aromatic ether and a tertiary amino compound.'}"
+C[n+]1c(-c2ccc(C=NNC(=N)NN=Cc3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21.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.'}
+CCOC(=O)OC1C(Br)C2CCC1(C)C2(C)C,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of ethyl(1,2,3,4-tetrahydroisoquinoline-5-carboxylic acid) with the hydroxy group of 2-ethoxyethanol. It is an organobromine compound, a tetrahydroisoquinoline, a carboxylic ester and an ethyl ester.'}"
+CC(=O)OC1CC2C(=C[N+](=O)[O-])C(=O)C1(C)C2(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone and a C-nitro compound. It has a role as an anti-ulcer drug. It is a conjugate acid of a cyclohex-2-en-1-yl-2,6-dimethylcyclohex-1-ene-1-carboxylate.'}"
+CC1(C)C2CC(O)C1CCC2=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 3, an oxo group at position 5 and a methylidene group at position 1. It has a role as a plant metabolite. It is a cyclic ketone, a beta-hydroxy ketone and a member of phenols.'}"
+O=C(O)CCNC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a fatty acid amide obtained by the formal condensation of acetic acid with the amino group of 3-(2-oxoethyl)-4-methoxybenzoic acid. It has a role as a plant metabolite. It is a fatty acid amide, a monocarboxylic acid and a member of benzamides. It derives from a 3-(2-oxoethyl)-4-methoxybenzoic acid.'}"
+CC1(O)C(=O)OC2CC(C3(O)CCC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC43C)C1(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.'}"
+O=S(=O)(N=S(Nc1ccccc1)C(F)(F)Cl)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 tetrahydro-2H-pyran-4-yl, trifluoromethyl and p-chlorophenyl groups, respectively. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, an antifungal agrochemical and a quinone outside inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes, an organofluorine compound and a sulfone.'}"
+O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O.[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)(4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]dihydropyrene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonic acid. It contains a trypan blue(2-).""}"
+O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1O.[NaH],CM,1,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of 4-hydroxy-3-(2-sulfo-4-[(4-sulfophenyl)(4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]phenylcarbamoyl)amino]phenylcarbonyl)amino]cyclohexa-2,5-dien-1-one. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-).'}"
+COc1cc(OC)c2nc3ccccc3c(NCCCN(C)C)c2c1[N+](=O)[O-].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.'}
+COc1cc(OC)c2nc3ccccc3c(NCCC[N+](C)(C)O)c2c1[N+](=O)[O-].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+).'}"
+Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccco1)SC(=N)N2,CM,1,"{'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. It is a broad-spectrum fungicide used to control a range of diseases including powdery mildew, scab and rust. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a member of monochlorobenzenes, a member of cyclohexanols, a nitrile and an imidothiolane.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1)SC(=N)N2,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 phenyl and methyl groups respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of pyrazines, an aryl sulfide and a member of benzenes.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1O)SC(=N)N2,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 hydroxy group, respectively. 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 pyrazoles, a member of pyridines, a member of pyridines and a tertiary alcohol.'}"
+COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)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. It has a role as an antihypertensive agent, a drug metabolite and a soluble guanylate cyclase activator. It is a pyrazolopyridine, a member of pyridines, a methyl ester and a member of pyridines.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2,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-dimethylphenyl)sulfanyl and 2,6-dichlorophenyl 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 dicarboximide, a nitrile and an aryl sulfide.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 2-thioxohexahydro-1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-nitrophenyl, 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, a C-nitro compound and a member of cyclohexanones.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2,CI,0,"{'generated_text': 'The molecule is a cephalosporin compound having pyridinium-1-ylmethyl and 2-nitroso substituents. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.'}"
+Cc1nn(C(=O)c2ccncc2)c2c1C(c1cccc([N+](=O)[O-])c1)SC(=N)N2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-oxo-4,5-dihydro-1H-imidazoline in which the exocyclic amino hydrogens are replaced by nitroso and cyclohexyl groups. It is an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase) inhibitor. It is a member of imidazolines, a C-nitro compound, a member of cyclohexanones, an organic sulfide and a secondary carboxamide.'}"
+COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1OC,CM,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole.'}"
+Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2,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.'}"
+CCN1CC2(C)CCC(OCc3ccccc3)C34C5CC6CCC(O)(C(CC23)C14)C5C6OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heterohexacyclic compound, a member of phenols, an aromatic ether, a tertiary amino compound and a polycyclic ether. It derives from a naloxone. It derives from a hydride of a morphinan.'}"
+CN(N=Cc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a tertiary amino compound, a C-nitro compound and a member of cyclohexanols.'}"
+O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3ccccc3Cc3ccccc31)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2,CI,0,"{'generated_text': 'The molecule is a member of 1,3-benzoxazoles, an organic cation and a C-nitro compound. It has a role as an epitope.'}"
+O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3cc([N+](=O)[O-])ccc3-c3c1cc([N+](=O)[O-])cc3[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2,CI,0,"{'generated_text': 'The molecule is a member of 1,3-oxazoles and an organic cation. It has a role as a fluorochrome. It derives from a 1,3-oxazole.'}"
+CC1=NN(c2ccccc2)C(=O)C1=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21,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-dihydro-1H-indol-3-yl groups and at position 2 by a 1-phenylcyclohex-1-en-1-yl group. It is an insecticide used for the control of poultry ectoparasites. It has a role as a xenobiotic, an environmental contaminant, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of pyrazoles and a ring assembly.'}"
+COc1ccc2c(c1)nc(O)c1c3ccccc3[nH]c21,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a methyl group at position 3. It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of zebrafish. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is an organic heterotricyclic compound, an aromatic ether, a member of isochromenes, a member of phenols and a cyclic ketone.'}"
+CC(=O)Oc1ccc2c(c1)oc1c3ccc(OC(C)=O)cc3n(C)c(=O)c21,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by formal condensation of the hydroxy group of veratrone with acetic acid. A prodrug for veratrone, 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 member of cyclopropanes, a benzoate ester, a tertiary amino compound and an acetate ester. It derives from a veratrone.'}"
+CCn1c(=O)c2c3ccc(O)cc3oc2c2ccc(O)cc21,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, a methyl group at position 2 and a propyl group at position 3. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ketone. It derives from a chromone.'}"
+CCn1c(=O)c2c3cc(OC(C)=O)ccc3oc2c2ccc(OC(C)=O)cc21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 8, a butan-2-yl group at position 3 and an oxo group at position 5. 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 enol.'}"
+Cn1c(=O)c(-c2ccccc2)c(N=[N+]=[N-])c2ccccc21,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is N-methylethanimidamide in which the hydrogens at positions 1 and 4 are replaced by nitro groups. It is a C-nitro compound and a member of imidazoles.'}
+CC(=O)N1C(OC(C)C)CC(C)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a phenyl group at position 3 and an isopropyl group at position 6. It has a role as a local anaesthetic. It is a member of morpholines and a methyl ketone.'}"
+CC(=O)N1C(NN(C)C)CCN1c1ccccc1,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 2 and two acetyl substituents at positions 3 and 5. It has a role as a metabolite.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N,CM,1,{'generated_text': 'The molecule is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-).'}
+Br.CCc1cccc(CC)c1Nc1nc(-c2ccccc2-c2ccccc2)cs1,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 tricyclohexyl group. It is an organobromine compound and a member of triazoles.'}"
+CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1ccccc1Cl)S2.[ClH2+],CI,0,"{'generated_text': 'The molecule is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.'}"
+N#CC(=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. 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 guanidines, a member of thiocarboxamides and a nitrile.'}"
+CC(=O)C(=CNC(N)=S)C(=O)Nc1ccccc1C,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a methyl group and at position 4 by a thioxo group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone and a thiocarbonyl compound.'}"
+NC(=O)C(=CN1CC(=O)NC1=S)C(N)=O,CI,0,"{'generated_text': 'The molecule is a pyrimidone that is uracil in which the oxo group at position 5 is substituted by a thioxo group. It has a role as an antitubercular agent and a drug allergen. It is a pyrimidone, a thiocarbonyl compound and a thiocarbonyl compound. It derives from a uracil.'}"
+CC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)Nc1ccccc1C,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide in which one of the amino hydrogens has been replaced by a 2-thienyl group. It is a member of thiophenes and a monocarboxylic acid amide.'}
+N#CC(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide consisting of pyridine with a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a thiocarboxamide, a nitrile and a member of pyridines. It derives from a sulfanilamide.'}"
+Br.CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the 4-(4-nitrothiophene-2-yl) derivative of 1,3,4-thiadiazole. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of thiadiazoles, a C-nitro compound and a member of thiophenes. It derives from a hydride of a 1,3,4-thiadiazole.'}"
+CCOC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4-isobutyl-1,3-thiazole in which the hydrogen at position 2 has been replaced by a (4-nitrophenyl)carbonyl group. 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 C-nitro compound. It derives from a 4-isobutyl-1,3-thiazole.'}"
+Cl.O=C1Oc2ccccc2C(=O)C1=CNc1nc(-c2ccccc2)cs1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-oxo-3-[(2-chloro-4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid with the amino group of morpholine. It is an aromatic amide, a member of morpholines, a monocarboxylic acid amide, a thienopyridine and a member of monochlorobenzenes.'}"
+CCOC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both nitrogens are replaced by methyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal, a methyl ester and an ethyl ester.'}"
+CC(=O)Nc1cc(Cl)cc(Cl)c1O,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 two chlorine atoms. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a dichlorobenzene and a member of acetamides. It derives from an acetamide.'}
+COc1cc(C)cc2c1C(=O)C(NC(C)=O)=CC2=O,CI,0,"{'generated_text': 'The molecule is an oxo monocarboxylic acid that is 1,3-oxodihydro-2H-pyran-4-carboxylic acid substituted by a (2-methoxyethyl)(methyl)amino group at position 2. It is an oxo monocarboxylic acid, a member of pyrans, an aromatic ether and an olefinic compound.'}"
+COc1cc(CC(C)NC(C)c2ccccc2)cc(OC)c1.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+).""}"
+CC1=C(C)SC(=C2Sc3[nH+]c(O)nc(O)c3S2)S1.CCCC[N+](CCCC)(CCCC)CCCC,CI,0,"{'generated_text': 'The molecule is an organic cation that is tetrazolium substituted with a dimethylthio group and two methyl groups. It has a role as an antibacterial agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor.'}"
+CC1=C(C)SC(=C2Sc3c(n(C)c(=O)[nH]c3=O)S2)S1,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 amine, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a cyclic ether.'}"
+C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2c[nH]cn2)C(=O)[OH+]1.[Cl-],CI,0,{'generated_text': 'The molecule is the hydrochloride salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It is a hydrochloride and a tertiary alcohol. It contains an erlotinib.'}
+CC(=O)N=C1N(C)C(=Cc2ccc(Cl)cc2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is a pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridopyrimidine, an organochlorine compound, a member of acetamides, a ring assembly, a member of cyclopropanes and an aromatic amine.'}"
+CC(=S)NC=C(C(N)=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has a role as a hepatotoxic agent. It derives from an acetamide.'}
+C=CCNC(=S)NC=C(C(N)=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.'}
+O=C(O)c1cnc2[nH]ccn2c1=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 oxopurine.'}"
+CC(C)=CC1CC(C)C2(CCC3(C)CC4C5C(=CCC32)C(=O)OC5CC4(C)O)O1,CI,0,"{'generated_text': 'The molecule is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from an egonol. It derives from a hydride of a 1-benzofuran.'}"
+O=C1N=C2SC(=S)NC(=S)N2NC12c1ccccc1-c1ccccc12,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at positions 4 and 5 by o-(cyclohexyloxy)phenyl and thioxo groups, respectively. It is a thienopyrimidine, an olefinic compound, an organic sulfide and a member of cyclohexanols.'}"
+O=C1N=C2SC=C(NC(=S)Nc3ccccc3)N2NC12c1ccccc1-c1ccccc12,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at positions 2 and 4 by benzyl and thioxo groups, respectively. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.'}"
+CCCCc1ccc2[n+](c1)C(C(=O)OCC)=PC2,CI,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethyl 2-hydroxy-1-naphthoate. It has a role as a bacterial xenobiotic metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl 2-hydroxy-1-naphthoate.'}
+CN(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1cnnc(O)c1Cl,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+).""}"
+CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc(O)c(O)c2)cs1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-one which is substituted at positions 3 and 5 by hydroxy and (2-thienyl)methyl groups, respectively. It is a thiadiazole and a member of thiadiazoles.'}"
+CCOc1ccc(C=C2C(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C(=NC(C)=O)N2C)cc1,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-diethyl-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.'}"
+NC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide consisting of pyridine with a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a thiocarboxamide, a nitroso compound, a sulfonamide antibiotic and a member of pyridines. It derives from a sulfanilamide.'}"
+COc1ccc(-c2c(C#N)c(=O)nc(SC)n2C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1,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-dimethoxy-4-oxo-4H-pyran-2-yl and (m-cyanophenyl)sulfanyl groups, respectively. It is an ATP-competitive drug that is used for the treatment of patients with overactive bladder. It has a role as an apoptosis inducer, an antineoplastic agent, an antidepressant and an alpha-secretase activator. It is a pyrazolooxadiazepine, a member of acetamides, a nitrile, an aryl sulfide and an aromatic ether.'}"
+CC1(C)CC(=O)C(=CNC(=S)NC2CCCCC2)C(=O)C1,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 methyl, cyclohexyl, and methyl groups, respectively. It has a role as a metabolite. It is a pyridone, a thiocarbonyl compound, a thioester and a member of cyclohexanones.'}"
+O=C1c2cn[nH]c2N=C(Nc2ccccc2)C1N=Cc1ccc([N+](=O)[O-])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'.""}"
+N#Cc1nc(COCCOCc2ccccc2)oc1N,CM,1,"{'generated_text': 'The molecule is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.'}"
+OCC(CN1CCCCC1)(CN1CCCCC1)CN1CCCCC1,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 cyclohexyl group. The configuration at positions 2 and 5 is unknown or unspecified. It has a role as an antidepressant. It is a member of morpholines and a tertiary amino compound.'}"
+Cl.O=C(N1CCN(CCO)CC1)N1c2ccccc2Sc2ccccc21,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous selexipag. Used for the treatment of 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 a selexipag sodium.'}"
+CC(C)(CCCCC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the iodide salt of adipic acid. It has a role as a cholinergic antagonist and a muscarinic antagonist. It is a quaternary ammonium salt and an organic iodide salt. It contains an adipate(2-).'}
+OC(CC(=NN1CCCCC1)c1cccs1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organofluorine compound, a phosphinamidate and a member of thiadiazoles. It has a role as a nonionic surfactant.'}"
+CCNc1cc2c3c(c1)CCN3CCC2.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+).'}"
+Cc1ccccc1OCC1COC(c2ccc(Cl)cc2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a [(1-hydroxycyclopentyl)methoxy]methyl group at position 2 and a chloro 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 a member of 1-benzofurans, an organochlorine compound, a member of phenols and a tertiary alcohol.'}"
+O=C(OCc1ccccc1)N1CC(OCc2ccccc2)C(OCc2ccccc2)C1CO,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-(2-hydroxyethoxy)ethyl group. It is an aromatic ether and a member of morpholines. It derives from a morpholine.'}
+Clc1cccc(-c2sc(-c3cccs3)cc2Cc2cccs2)c1,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, the methylene hydrogen of which is replaced by a cyclohexyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor, a vasodilator agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a thienopyridine and a member of monochlorobenzenes.'}"
+COc1ccc(CCn2cnc3ccccc32)cc1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.'}"
+COc1ccc(C(O)c2nccn2C)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 1-(2-methoxyethyl)cyclohexane carrying four methyl substituents at positions 1, 2, 4 and 5. It is a member of cyclohexanols, a tertiary amino compound and an ether.'}"
+CSC1NC(c2ccc(Cl)cc2)=C(C#N)C(=O)N1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-chloro-3-oxo-1,2-dihydro-1,2,4-triazol-5-yl)butan-2-yl]oxymethyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora spp. 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 triazoles, a carbamate ester, an ether, a methyl ester and a methoxycarbanilate strobilurin antifungal agent.'}"
+C=C1CCc2ccccc2C1=O,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.'}"
+CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-(pyridin-3-yl)butyl substituent. It is a sulfonamide and a tertiary carboxamide.'}
+Cc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the sulfamoyl functional group is attached to a (1-[(4-sulfamoyl)methyl]aminoethyl) group. It is a sulfonamide and a member of sulfamic acids.'}
+COc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the sulfamoyl functional group is attached to a 2-(2-methoxyethyl)ethyl group. It has a role as an anti-arrhythmia drug. It is a sulfonamide, a member of ureas, an ether and a monomethoxybenzene.'}"
+CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(2,4-dichlorophenyl)-2-oxoethyl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a dichlorobenzene.'}"
+CCOc1ccc(NC(=S)NC=C(C#N)C#N)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is urea in which one of the hydrogens has been replaced by a 2-furyl group. It is a nitrile and a member of furans.'}
+CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)nc1C,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-acetamido-2-(4-methylpiperazin-1-yl)-2-oxoethyl substituents and the sulfonyl a 4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl substituent. It is a sulfonamide and a member of acetamides.'}"
+O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccccc2)NC1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3-thienyl)carbamothioyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.'}"
+NC(=S)C(=S)NC=C1C(=O)Oc2ccccc2C1=O,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 and an organosulfur compound.'}"
+CCOC(=O)c1sc2[n+](c1C)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)S2.[Cl-],CI,0,{'generated_text': 'The molecule is an organic chloride salt composed of ethyl thiosulfate anions 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 an ethyl thiosulfate anions and a chloride.'}
+O=C(Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2)Nc1ccccc1.[Br-],CI,0,"{'generated_text': 'The molecule is an organic bromide salt of aclidinium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains an aclidinium.'}"
+CCCCCCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogens at positions 4 and 5 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a member of benzodioxoles, a ketone, an acetylenic compound and a cyclic ether.'}"
+CCCCCCNC(=O)C(=CC=Cc1ccccc1)NC(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of anthranilic acid with the amino group of hexanol. It has a role as a PPARgamma agonist. It is a member of benzamides and a member of hexanols. It derives from an anthranilic acid.'}
+COC(=O)C(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)c1ccc([N+](=O)[O-])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 methyl, oxo, and (2-methoxyethoxy)carbonyl groups, respectively. It is an apoptosis inducer and displays anti-cancer properties. It has a role as an antineoplastic agent, an apoptosis inducer and an antioxidant. It is a pyridazinone, a C-nitro compound, a member of thiophenes, a methyl ester and a member of thiophenes.'}"
+N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)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.'}
+O=c1ccn(C=Cc2nc3ccccc3nc2O)c(=S)[nH]1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted by a hydroxy group at position 4 and by a 4-sulfanylphenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an organosulfonamide and a member of phenols.'}"
+COc1ccc(NC(=O)CC(=O)NNC(Sc2ccccc2)c2cc(N=Nc3ccc(Br)cc3)ccc2O)cc1,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)C(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite.'}"
+COc1ccc(C=C2SC(=S)N(C=C3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC,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-methoxy-1-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-(2-methoxyphenyl)propan-1-one. It is a member of 1,2-dihydroquinolines, a monocarboxylic acid amide, an aromatic amide and an aromatic ether.'}"
+O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccc(Cl)cc3Cl)S(=O)(=O)Cc3ccc(Cl)cc3Cl)c2c1,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the tetrakis(N,N,N-trimethylmethammonium) salt of diclofenac. A prodrug for diclofenac, it is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a sulfide, an organic sulfide and a member of imidazoles. It contains a diclofenac(1-).'}"
+N#CC(=CN1C(=O)CC(=O)NC1=S)c1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a chloro group at position 4 and a 2-(1,3-thiazol-2-yl)ethyl group at the nitrogen atom. 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 1,3-thiazoles, a nitrile and a member of thiadiazoles.'}"
+CCCCOC(=O)C(=O)C(=CN1C(=O)C(=CC(C)=Cc2ccccc2)SC1=S)C(=O)C=C(C)C,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-[(4-acetoxy-2-oxo-2,5-dihydro-1H-indol-3-yl)carbonyl]-2-methylpropanoate. It is the minor component of the herbicide safener cyprosulfamide. It contains a 6-[(4R)-4-acetoxy-2-oxo-2,5-dihydro-1H-indol-3-yl]-2-methylpropanoate.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1,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, nitro, methyl, and oxo groups, respectively. It is a pyrazolopyrimidine, a thiocarbonyl compound, an ethyl ester, a C-nitro compound and an organic sulfide.'}"
+CCCCCCCCCCCCCCCCNC(=S)NC=C(C#N)C(=O)OC,CI,0,{'generated_text': 'The molecule is a nitrile that is methyl N-palmitoylbenzamide in which one of the hydrogens attached to the nitrogen is replaced by a stearoyl group. It has a role as a marine metabolite. It is a nitrile and a member of acetamides. It derives from an octadecanoic acid.'}
+N#CC(=CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S)c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a thiocyanate compound having a 1,3-thiazol-2-yl substituent at the 2-position. It has a role as a hapten and a tolerogen. It is a member of 1,3-thiazoles and a C-nitro compound.'}"
+N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-methyl-4-nitroimidazole in which the hydrogens at positions 1 and 2 have been replaced by oxo groups. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, an agrochemical and an antifungal agrochemical. It is a C-nitro compound, a member of imidazoles, a conazole fungicide and an imidazole fungicide.'}"
+CC1=NN(c2ccccc2)C(=O)C1=Cn1c(=S)[nH]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 4-sulfanylphenyl, methyl and hydroxy 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 and a non-steroidal anti-inflammatory drug. It is a pyrazole insecticide, an organosulfur heterocyclic compound and a thioester.'}"
+O=C1NC(=O)C(CN2C(=O)C(=Cc3cccc(O)c3)SC2=S)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of ureas, an oxabicycloalkane and a thiazolidene.'}"
+CCOC(=O)C(=CN1CC(=CC(C)=Cc2ccccc2)SC1=S)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a proinsecticide (via hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxyethyl ester), used as a post-emergence herbicide to control grasses and broad-leafed weeds in a variety of crops. It has a role as a proinsecticide, an agrochemical and a phenoxy herbicide. It is a proinsecticide, a thiourea insecticide and an ethyl ester. It derives from a thiourea.'}"
+COC(=O)C(C#N)=CNC(=S)C(N)=S,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of glycidol with methanol. It is a methyl ester and a nitrile. It derives from a glycidol.'}
+CC(=O)NNC(=S)NC=C(C(=O)c1ccccc1)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.'}"
+O=C(C1=CC=CCC1)C(=CNC(=S)c1ccncc1)C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides that is N-phenylbenzamide substituted by a dimethylamino group at position 4 and a pyridin-2-yl group at position 2. 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 member of pyridines and a thioester.'}"
+O=S(Cc1ccccc1)C(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a trichloromethyl group. It is a member of naphthalenes, a dichlorobenzene, a N-(2-naphthyl)carboxamide and an organochlorine compound.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NN=C1C(=O)Nc2ccccc21,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 1-naphthylcarbonyl groups, respectively. It is a pyrazolopyrimidine, an ethyl ester and a member of naphthalenes.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(C)=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,N-dimethylaminocarbonyl, thiocarbonyl, and (2-ethoxy-2-oxoethyl)carbonyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a pyrazole insecticide, an ethyl ester, a member of pyrazoles and an ethyl ester.'}"
+N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S,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-4-yl group, thioxo group and a p-(trimethylsulfanyl)phenyl group, respectively. 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 pyrazoles, a member of thioxoles, a thiocarbonyl compound, a sulfone and an aromatic ketone.'}"
+N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)NC1CCCCC1,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-thienyl, and oxo groups, respectively. It is a pyrazolopyridine and a member of thiophenes.'}"
+Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2cc(Cl)ccc2Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3-thiol in which the hydrogen at position 4 is replaced by a p-chlorophenyl group and the hydrogen attached to the nitrogen is replaced by a cyano group. It is a nitrile, a member of 1,2,4-triazines and a member of monochlorobenzenes.'}"
+O=C1CN(C=C(c2ccccc2)S(=O)Cc2ccccc2)C(=S)N1,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)sulfonyl substituent at position 5. It is a thiazolidinone, an aromatic amine, a sulfone and a monocarboxylic acid amide.'}"
+Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccccc2)cc1,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-cyano and cyclohexyl groups, respectively. It is a nitrile, a member of pyridines and a sulfone.'}"
+N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)c1ccc2ccccc2c1,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 p-acetylphenyl group and a naphthalen-1-yl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a nitrile and a member of acetamides.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CC(=O)NC1=S,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.'}"
+N#CC(=CN1CCNC1=S)C(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a (naphthalen-1-yl)carbonyl group. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aromatic ketone and a nitrile.'}"
+O=C1c2cccnc2-c2nccc3c2c1nc1cc(Br)ccc13,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 benzenes and a member of pyrroles.'}"
+COc1ccc(NC(=O)C(=CNC(=S)NNC(C)=O)C(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a thiocarboxamide that is benzenecarbothioamide substituted by a methoxy group at position 4 and a [(1,2-dicarboxyethyl)amino]methyl group at position 2. It is a metabolite of the insecticide diazinon. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, a member of benzenes and a thiocarboxamide.'}"
+COc1ccc(CCNC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides 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-[(2-methoxyethyl)carbamothioyl]ethylamine. It is a 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 benzamides, an aromatic ether, a benzamide fungicide and a monomethoxybenzene.'}"
+C=CCNC(=S)NC=C(C(C)=O)C(=O)Nc1ccccc1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of N-[(5-methoxypyridin-2-yl)carbamothioyl]benzoic acid with the amino group of allylamine. 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 monocarboxylic acid amide, a member of pyridines, an aromatic ether, an amide fungicide and a methoxyacrylate strobilurin antifungal agent.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NCc1ccccc1,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-ethyl, acetyl, and (2-thienylacetyl)nitrilo groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of pyrazoles, a member of acetamides, a biaryl, an ethyl ester and an ethyl ester.'}"
+CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccccc1,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 thiocarbonyl compound, an ethyl ester, a member of pyrazoles and a pyrazole insecticide.'}"
+N#CC(=Cn1c(=S)[nH]c2ccccc21)c1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a benzothiazolidine that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at position 2 are replaced by mercapto and amino groups, respectively. It is a benzothiazolidine and a nitrile.'}"
+C=C1C(=O)OC2C=C(C)CCC=C(C)CC(OC(=O)C(=CCO)CO)C12,CI,0,"{'generated_text': 'The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of 2-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyketide. It derives from a glycerol.'}"
+N#CC(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thioureas that is the monomethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an antifungal agrochemical. It is a member of thioureas, a benzenesulfonamide, a macrolide antibiotic and a thiourea. It derives from a 1,2-phenylenediamine.'}"
+C=CCNC(=S)NC=C(C#N)c1nc2ccccc2s1,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.'}
+C=CCNC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1,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 sulfoxide and a member of pyridines. It derives from a diafenthiuron.'}"
+N#CC(=CNC(=S)C(N)=S)c1nc2ccccc2s1,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-(methylsulfanyl)-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 nitrile.'}"
+C=CCNC(=S)NC=Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a 2-nitro compound that is the 2-nitro derivative of nicotinic acid. It has a role as an epitope and a hapten. It is a 2-nitro compound and a member of 2-nitrophenols. It derives from a nicotinic acid.'}
+CC(=O)C(=Cn1ccc(=O)[nH]c1=S)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-chloro-2-(methylsulfanyl)-1,2-oxazole-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,2-oxazole. The prodrug of sulfadroxil, it is used for the treatment of hypertension and heart failure. 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 isoxazoles, a monocarboxylic acid amide, an organochlorine compound, an oxazole antifungal drug and a monocarboxylic acid amide.'}"
+O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)ccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)ccc1O.[NaH],CM,1,"{'generated_text': ""The molecule is an organic sodium salt that is the monosodium salt of 3,3'-[(3,3'-dihydroxy-5-sulfocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture of dyes isolated from lichens. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-).""}"
+C=CCNC(=S)NC=C(C(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-methyl-1-oxo-3-phenylprop-2-enoic acid with the amino group of 2-amino-2-methylpropan-1-one. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, an enone, an aromatic ketone and a thioester.'}"
+O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21,CI,0,"{'generated_text': 'The molecule is a member of 1,3-thiazoles, a C-nitro compound and a member of indoles. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic drug.'}"
+O=C1NC(=O)C(=CNC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at positions 4, 5, and 6 by ethyl, sulfamoyl, and (2-thienyl)amino groups, respectively. It is a thienopyrimidine, an aryl sulfide and a member of thiophenes.'}"
+O=C1NC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1,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 3,5-dichlorophenyl group. It is a metabolite of the agrochemical, chlorpyrifos. It is a member of pyrimidones, a dichlorobenzene and a thiocarbonyl compound.'}"
+CC1CCC2C(C(=O)OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)=COC(OC3OC(CO)C(O)C(O)C3O)C12,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 6H,7H,12H-pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 11, 13 and 15, oxo groups at positions 1 and 12 and a 2-methoxy-2-oxoethyl group at position 18. It is isolated from the wood-decayed fungus, Penicillium herquei. It has a role as a metabolite and a Penicillium metabolite. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone.'}"
+CC(=O)C(=CNC(N)=S)C(N)=O,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an acetylamino group at position 4 and a nitro group at position 2. It is a metabolite of the herbicide acetylazine. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a ketone and a nitro compound.'}"
+O=C(NC=C(c1ccccc1)S(=O)Cc1ccccc1)Nc1ccccc1Cl,CM,1,"{'generated_text': 'The molecule is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by a chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.'}"
+CCOc1ccc(NC(=S)NC=C2C(=O)C=C(C)OC2=O)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 [(4-ethoxy-3,5-dioxocyclohexa-1,5-dien-1-yl)amino]methyl group. It is a thienopyrimidine, an aromatic amine, an ether, a thienopyrimidine and a substituted aniline.'}"
+NC(CS)C(=O)NCCNCCNc1ccc(NCCNCCNC(=O)C(N)CS)c2c1C(=O)c1c(O)ccc(O)c1C2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which one of the hydrogens at position 2 has been replaced by a [4-(mercaptomethyl)piperazin-1-yl]methyl group. It is a member of 1,3-thiazoles, a N-arylpiperazine, a N-alkylpiperazine, a tertiary amino compound, a mercaptol and a member of ureas.'}"
+C1=C(c2ccccc2)C(N2CCOCC2)Oc2ccccc21,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(2-cyclopropyl-7-methoxyphenyl)propyl group at position 4 and a phenyl 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 monoalkyl phenyl ether.'}
+CSC1=NN(C(C)=O)C(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)S1,CI,0,"{'generated_text': 'The molecule is an organic sulfide and a pyrazole insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.'}"
+N#Cc1c(Cl)cc(C#N)n2c1nc1ccccc12,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 is a nitrile, a member of indoles and a nitrile. It derives from a cyanamide.'}"
+CSc1nc(C)c(CCCl)c(Cl)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 2-(2,4-dichlorophenyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a dichlorobenzene and a tertiary amino compound.'}"
+CSc1nc(C)c(CCOC(C)=O)c(Cl)n1,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylthio 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 and an organochlorine compound.'}"
+CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O,CI,0,"{'generated_text': 'The molecule is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor.'}"
+CCCCC1=CC1(C#N)[N+](=O)[O-],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 nitroso groups. It has a role as an Arabidopsis thaliana metabolite. It is a nitrile oxide and a C-nitro compound. It derives from a hydride of a hexane.'}
+CCC(CCCCC1CCC2CC(=O)CC12)OC,CI,0,{'generated_text': 'The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a 1-methoxypropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It is a cyclic ketone and an ether.'}
+CC(=O)C12CC(C#N)(N3CCCCCC3)C1C=Cc1ccccc12,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 an organic heterobicyclic compound.'}"
+COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCC1)O2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying additional methyl and methoxy substituents at positions 4 and 9 respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone and a bridged compound.'}"
+CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c23,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 2 and 4 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of 1,3-benzoxazoles, a member of furans, a monocarboxylic acid amide and a tertiary amino compound.'}"
+O=C(O)C[n+]1cn(NC(=O)Cc2ccccc2)cn1.[BrH2+],CI,0,{'generated_text': 'The molecule is an organic bromide salt consisting of sepantronium cations and bromide anions. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a sepantronium.'}
+CCN(CC)[N+](=O)[N-]OCOC(C)=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by protonation of the two hydroxy groups. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 1,1-diethyl-2-hydroxy-3-oxotriazane.'}"
+Cl.O=[N+]([O-])c1nccn1CCCNCCCn1ccnc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a 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 nitro compound.'}
+Cc1cc(S(=O)(=O)Nc2cc(=N)[nH][nH]2)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl,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-chloro-2-oxo-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, an organic sulfide, a tertiary amino compound, a primary amino compound and a member of monochlorobenzenes.'}"
+CCC(Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nc(N)nc(N(C)C)n1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which a hydrogen attached to one of the nitrogens is sutstituted by a 1-[(2-carboxyethyl)sulfonyl]-2-methylpropyl group. It is a metabolite of the agrochemical sulfamide. It has a role as a marine xenobiotic metabolite. It is a member of sulfamides, a member of ureas, a monocarboxylic acid and a sulfamide.'}"
+CCSc1[nH]c(Nc2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C(N)=O)c1C(N)=O,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-amine. 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 naphthalenes.'}
+COc1ccc(C(=O)C=Cc2ccc(OCC(=N)N)cc2)cc1OC.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.'}
+COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4c5ccccc5CCC4C3C2=O)c1,CI,0,"{'generated_text': ""The molecule is an organic heteropentacyclic 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-1-oxo-2,3-dihydro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heteropentacyclic compound, a cyclic ketone, an enol, an enone and a tertiary amino compound.""}"
+c1ccc2c(c1)CC1c3[nH]c4ccccc4c3CCN21,CI,0,"{'generated_text': 'The molecule is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.'}"
+Cc1ccc(S(=O)(=O)OC2C3OC(C)(C)OC3OC2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1,CI,0,{'generated_text': 'The molecule is a organosulfonate oxoanion that is the conjugate base of equimolar amounts of equimolar amounts of cyclic hexahydroxyflavone sulfonic acid and pyranoquinine sulfonic acid. It is a conjugate base of a cyclic hexahydroxyflavone sulfonic acid.'}
+Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)C)C(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a hydrazone that is N-phenylurea in which the phenyl group is substituted at positions 3, 4, and 5 by hydrazinyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a hydrazone, a member of benzenes and a member of pyridines.'}"
+CC(C)(CN1CCCCC1)C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(=O)NN=C(C=Cc1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It contains an eprazinone(2+).'}
+Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.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+).'}"
+CC1(C)NC(=C[N+](=O)[O-])C(C)(C)N1O,CI,0,{'generated_text': 'The molecule is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has a role as a bacterial xenobiotic metabolite. It is a member of nitrotoluenes and a nitrotoluene.'}
+CC(C)=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,3a,12a-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by a hydroxy group at position 9, a methoxy group at position 5, methyl groups at positions 6 and 12, an oxo group at position 11 and a prop-2-en-1-yl group at position 2. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is an organic heterobicyclic compound, a cyclic ketone, a cyclic ether and a cyclic ketone.'}"
+c1ccc(C2=NC3OC2c2ccccc23)cc1,CI,0,"{'generated_text': 'The molecule is an indole alkaloid that is 9H-indole substituted by a methyl group at position 2, a methylidene group at position 6 and a hydroxy group at position 3. 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 and a member of phenols.'}"
+O=c1c2cc3c(cc2[nH]c2ncccc12)OCO3,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 a NF-kappaB inhibitor. It is an organic heterotricyclic compound, a member of phenols, an oxacycle and a cyclic acetal.'}"
+O=c1c2cccnc2[nH]c2ccc3scnc3c12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic 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.'}"
+Nc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCO3,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 2-(2-hydroxyethoxy)ethyl and cyclopropyl groups, respectively. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of benzimidazoles, an aromatic ether and a member of cyclopropanes.'}"
+Clc1cc(Cl)cc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)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 one of the nitrogens is substituted by a 1-(p-chlorophenyl)ethyl group while the other is substituted by a pyridin-4-yl group. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor agonist. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an antimitotic and a nicotinic acetylcholine receptor agonist. It is a member of benzimidazoles, an organochlorine compound, a member of pyridines and a member of monochlorobenzenes.'}"
+OCC12CCC(n3cnc4c(O)ncnc43)C1C2,CI,0,"{'generated_text': 'The molecule is a pyrrolopurine that is 2,3,5,6-tetrahydropyrrolo[1,2-a]purine carrying an additional hydroxy substituent at position 4 as well as two methoxy 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 phenols, an aromatic ether and an oxacycle.'}"
+N=c1ccn(C2CCC3(CO)CC23)c(=O)[nH]1,CI,0,{'generated_text': 'The molecule is an azabicycloalkane anion resulting from the deprotonation of the carboxy group of azabicyclo[2.2.1]heptane. The major species at pH 7.3. It is a conjugate base of an azabicyclo[2.2.1]heptane.'}
+O=C1c2c(Br)sc(Br)c2C(NC(=O)C(F)(F)F)C1O,CI,0,"{'generated_text': 'The molecule is a member of the class of chromanes that is 6-hydroxychromane which is substituted at positions 2 and 4 by carboxy and 2-(trifluoromethyl)sulfanyl groups, respectively. It is a member of chromanes, an organofluorine compound, a secondary alcohol, a sulfone and a monocarboxylic acid amide.'}"
+C#CCn1c(=O)c2cc(OC)c(OC)cc2n(CC#C)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying a but-3-yn-1-yl substituent at position 4. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyrrolizines, an acetylenic compound, a nitrile and a carbamate ester.'}"
+CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(OC)n(C)c2=O)N1,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.'}"
+CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(nc(SC)n(C)c2=O)N1,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-ethoxy-2-oxoethyl)carbonyl group at position 3, and an ethoxycarbonyl group at position 5. An L-cysteine derivative, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a dihydropyridine, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-(ethoxycarbonyl)pyridin-2-one and an ethyl ester.'}"
+[O-][n+]1cc(SCc2ccccc2)ncc1SCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a cyclohexylsulfanediyl group and at position 4 by an o-(cyclohexylsulfanyl)ethyl group. It has a role as a serotonergic agonist. It is a tetrahydropyridine, a sulfide and a member of cyclohexanols.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCO)c2c1,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 azaarene and an ortho-fused heteroarene.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCC(=O)O)c2c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diamino-5-oxo-5,8-dihydro-1H-indol-1-yl moiety. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a C-nitro compound. It derives from an acetic acid.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCN(C)C)c2c1,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.'}"
+CCN(CC)CCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12,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 ethyl, nitro, and methoxy groups, respectively. It has a role as an anti-arrhythmia drug. It is a member of quinolines, a C-nitro compound, an aromatic ether and a tertiary amino compound.'}"
+COc1ccc(Br)cc1-c1cc(Br)ccc1OC,CI,0,{'generated_text': 'The molecule is a member of the class of bromobenzenes that is bromobenzene substituted by a methoxy group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a monomethoxybenzene.'}
+Cc1ccc(S(=O)(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)C23OC(c2ccc(Cl)cc2)=CC3=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a [(4-chlorophenyl)sulfonyl]nitrilo group at position 2 and a 1,3-benzodioxol-5-yl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organochlorine compound, an enamide and a sulfonamide.'}"
+Cc1ccc(C(=O)Cc2nc3c(nc2O)c(C)nn3-c2ccccc2)c(C)c1,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 hydroxy and methyl groups respectively. It has a role as an antibacterial drug, a bacterial metabolite and an antiinfective agent. It is a pyrimidopyridazine, a secondary alcohol, a tertiary amino compound, a member of pyrimidines and a cyclic ketone.'}"
+COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)C1,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 member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.'}"
+COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc(C)cc2)C1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-methoxy-3,5-dimethylpyridin-2-yl)-1H-pyrazol-3-yl]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 member of pyrazoles, a carbamate ester, an aromatic ether, a member of pyridines, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc([N+](=O)[O-])cc2)C1,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 methylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound, a monocarboxylic acid amide and a member of imidazoles.'}"
+Cc1nn(-c2ccccc2)c2c1N=C(C(=O)O)CC(c1ccccc1)=N2,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-isopropylidenehydrazino, and ethoxycarbonyl 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 ethyl ester and a pyrazolopyridine.'}"
+Cc1ccc(C2=Nc3c(c(C)nn3-c3ccccc3)N=C(C(=O)O)C2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazole that is 1H-pyrrolo[2,3-b]pyrazole which is substituted at positions 1, 4, and 5 by cyclohexyl, methyl, and 2-(p-carboxyphenyl)vinyl groups, respectively. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyrazole, a monocarboxylic acid, a member of cyclohexanols, a biaryl, an aromatic ketone and a tertiary amino compound.'}"
+O=C(C=C1Nc2ccccc2N=C1NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is 5,6-dihydropyrido[2,3-d]pyrimidine-6,9-dione carrying two additional bromo substituents at positions 4 and 7. It is a pyridopyrimidine, an organobromine compound and a member of benzenes.'}"
+Cc1ccc(C(=O)C=C2Nc3ccccc3N=C2NC23CC4CC(CC(C4)C2)C3)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 4-(p-cyclobutyl-1,3-dihydro-2H-pyrrolo[1,2-a]pyrazin-3-yl)phenyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an azaspiro compound, a member of pyrrolidines, a member of cyclobutanes, a tertiary amino compound and an aromatic ketone.'}"
+Cc1ccc(CS(=O)(=O)CN=C2Sc3ccccc3NC2=CC(=O)c2ccc(Cl)cc2)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.'}"
+Cc1nn(-c2ccccc2)c2c1CC(=O)Nc1ccccc1-2,CI,0,{'generated_text': 'The molecule is a pyrrolopyridine that is 7-deazaguanine bearing an oxo substituent at position 7. It is a pyrrolopyridine and a ring assembly. It derives from a 7-carboxy-7-deazaguanine.'}
+COc1ccc2nc3ccccc3c(NCCCN(C)C)c2c1[N+](=O)[O-].Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used 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 an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).'}"
+CCOC(=O)c1c(-c2ccccc2)c(C)cn1C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is ethyl cyclohexa-1,3-diene which is substituted by a 2-methylprop-1-en-1-yl group at position 2 and by ethoxycarbonyl groups at positions 3 and 5. It is a member of pyrroles and an ethyl ester.'}"
+CCc1cc2c(oc3c4ccccc4ccc23)c(O)n1,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 by oxo groups at positions 10a and 11. It is an organic heterotetracyclic compound, a cyclic ether and a tertiary amino compound.'}"
+CCc1cc2c(oc3cc(C)ccc32)c(=O)n1C,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 lactam and an organic heterotricyclic compound.'}"
+O=C(O)C1(C(O)c2ccccc2)SCCCS1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is 3,5,7-trioxocyclohexane-1,4-dione substituted by a methylsulfanyl group at position 3 and a propyl group at position 5. It is a thienopyridine, a thienopyridine, a methyl sulfide and a member of oxolanes.'}"
+CC(C)C1NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C1OC2C,CI,0,"{'generated_text': 'The molecule is a secondary carboxamide obtained by formal condensation of the carboxy group of 2-(2,4-dimethylpropyl)-7-(3-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(2,4-dimethylpropyl)-7-(3-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)-5-(methylbutan-2-yl)-5-(methylbutan-2-yl)-5-(propyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)propan-1-amide with the amino group of 2-amino-2-oxo-2,3-dihydro-1H-imidazol-2-yl]ethanimidazol-2-ylmethylpropan-2-ol. It is a conjugate base of a tetrahydroergovir(1+).'}"
+OC(c1cccs1)c1cc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzothiophene substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzothiophenes and a monoterpenoid.'}"
+Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C(F)(F)F)s1,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-fluorophenyl 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, a member of monofluorobenzenes and a member of benzimidazoles.'}"
+Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O,CA,1,"{'generated_text': 'The molecule is a phospholipid that is the hexaanion of adipoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an adipoyl-CoA.'}"
+CCOP(=O)(OCC)C(F)(F)Cc1cnc(C)c2c1COC(C)(C)O2,CI,0,"{'generated_text': 'The molecule is a phospholipid that is the methyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl](methoxy)phosphoric 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 phospholipid, a member of benzenes, a methoxybenzene, a member of phenols and an ether.'}"
+Cc1cc(=O)n2ccnc2[nH]1,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 gamma-lactam. It derives from a 7-carboxy-7-deazaguanine.'}
+[N-]=[N+]=CC(=O)C1CCN(c2ccccc2)C1=O,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of oxidized piperidine, obtained by protonation of the piperidine nitrogen. It is a conjugate acid of an oxidized piperidine.'}"
+COC(=O)c1ccccc1C#CCCCOS(C)(=O)=O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of dimethylsulfonic acid with methanol. It has a role as a plant metabolite, a rat metabolite, an antioxidant and an antibacterial agent. It is a methyl ester and an aryl sulfate. It derives from a dimethylsulfonic acid.'}"
+O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)CCC2(C(=O)c2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is norcamphor carrying two oxo substituents at positions 4 and 6. It has a role as a plant metabolite. It is a member of cyclopropanes, a cyclic terpene ketone and an oxo monocarboxylic acid.'}"
+O=C(O)CCCCCCCCCCCI,CM,1,{'generated_text': 'The molecule is a fatty acid methyl ester of myristic acid. It has a role as a metabolite. It is a fatty acid methyl ester and a tetradecanoate ester. It derives from a tetradecanoic acid.'}
+CNC(=O)OC(C)CN1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the isopropyl ester of [2-([1-(4-chlorophenyl)-1-methyl-1H-pyrazol-3-yl]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 member of pyrazoles, a carbamate ester, an organosulfur compound, a member of monochlorobenzenes, a carbamate fungicide and a methyl ester.'}"
+Clc1nc(Cl)nc(Nc2cccc3ccccc23)n1,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 tetrahydropyrimidin-4-yl and 2-chlorobenzyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a member of imidazolines, an organochlorine compound, a member of tetrahydropyrimidines and a primary amino compound.'}"
+C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is a chloride salt of atramentidine. It has a role as a muscarinic antagonist, an antiemetic, a cholinergic antagonist and a nicotinic antagonist. It is a chloride salt, a quaternary ammonium salt and an organic iodide salt. It contains an atramentidine.'}"
+CCN(CC)CCNCc1cc(Cl)cc2c1OCOC2,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 tertiary amino compound.'}"
+Br.CC(C)(CCCCC(C)(C)NC1=NCCO1)NC1=NCCO1,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 6-methylheptyl group. It is a member of guanidines, a primary amino compound and a secondary alcohol. It derives from an agmatine.'}"
+c1ccc(C(NC2=NCCO2)c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by a p-(2,4-dimethylphenyl)ethyl group. It is a member of ethanolamines, a secondary amino compound, a member of benzenes and a volatile organic compound.'}"
+COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1,CI,0,"{'generated_text': ""The molecule is an organic heterohexacyclic 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 (3R)-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 heterohexacyclic compound, a cyclic ketone, a tertiary alcohol, a member of oxolanes and a hemiaminal.""}"
+CCCCCCCC=[N+]1[N-]C(c2ccncc2)=[O+][Ni-2]12[O+]=C(c1ccncc1)[N-][N+]2=CCCCCCCC,CI,0,"{'generated_text': ""The molecule is a quinolinium ion that is the cationic portion of the histological dye 'nuclear fast red'. It has a role as a fluorochrome and a histological dye.""}"
+CC(=O)[OH+][Ni-4]1(O)(O)([n+]2ccccc2)[O+]=C(c2ccncc2)[N-][N+]1=Cc1ccoc1,CI,0,{'generated_text': 'The molecule is a hydrate that is the dihydrate form of iodonitrotetramat. It is a hydrate and a iodide salt. It contains an iodonitrotetramat.'}
+O[Zn-2]12[O+]=C([N-][N+]1=Cc1ccccc1)c1ccccc1[OH+]2,CI,0,"{'generated_text': ""The molecule is a quaternary ammonium ion resulting from the protonation of the nitrogen atom of 1,1'-[(2+)-1-phenylcyclohexa-2,5-dien-1-yl]di(benzene-1,3-diamine). The major species at pH 7.3. It is a conjugate acid of a 1,1'-[(2+)-1-phenylcyclohexa-2,5-dien-1-yl]diamine.""}"
+COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Co-4]2(O)(O)([OH+]C(C)=O)[n+]2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a pyridinium ion that is the dimethyl derivative of 6-(1-hydroxy-4-methoxypyridinium-1-yl)-2,5-diiminohexane-1,4-diol. It has a role as a fluorochrome.'}"
+CC(=O)[OH+][Co-3]12([OH+]c3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3nccc(C)n3)cc1)[OH+]c1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1,CI,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.'}
+CC(=O)[OH+][Co-3]12(Oc3ccccc3C=[N+]1c1ccc(S(=O)(=O)Nc3ncccn3)cc1)Oc1ccccc1C=[N+]2c1ccc(S(=O)(=O)Nc2ncccn2)cc1,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.'}
+N#Cc1[nH]c(=O)n(-c2ccccc2)c1N,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.'}"
+N#Cc1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1N,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cyanamide, 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 cyanamide.'}"
+COc1ccc(-n2c(N)c(C#N)[nH]c2=O)cc1,CI,0,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a methoxy group. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.'}
+N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c1N,CI,0,"{'generated_text': 'The molecule is a cyclic peptide that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-dimethyl, and ethyl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as insecticide for the control of sucking pests. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It is a pyridone, a nitrile and a member of monochlorobenzenes.'}"
+C=CCNc1nc(C#N)c(N)s1,CI,0,{'generated_text': 'The molecule is a nitrile that is thiourea in which one of the hydrogens has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a primary amino compound. It derives from a thiourea.'}
+O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(c1ccccc1)C1CCCCC1.O=C(O)C(=O)O,CI,0,{'generated_text': 'The molecule is the dihydrate form of difenoxin. It has a role as an antidiarrhoeal drug. It contains a difenoxin.'}
+Cl.O=C(NCCCN1CC2CCCC2C1)C(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is the methylamide of 1-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-ylacetic acid. 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 is a member of piperidines, a tertiary amino compound and a monocarboxylic acid amide.'}"
+O=C1OC(c2ccccc2)c2ccsc2-n2cccc21,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.'}
+Nc1ncnc2c1ncn2CC(=O)NCCCCO,CI,0,"{'generated_text': 'The molecule is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of N(1)-[3-(2-hydroxyethyl)piperazin-1-yl]propan-1-amine. It has a role as a hapten. It is a N-acylpiperazine, a beta-alanine derivative, a N-alkylpiperazine, an amino acid amide and a primary alcohol. It derives from a beta-alanine and a N-[3-(2-hydroxyethyl)piperazin-1-yl]propan-1-amine.'}"
+O=[N+]([O-])C1([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])c2nn(-c3ccccc3)nc21,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the nitro compound of 1,1-dinitro-4-(trifluoromethyl)pyrimidine. It has a role as an explosive. It is a C-nitro compound, a member of pyrimidines and a trivalent inorganic cation.'}"
+n1nc2c([nH]1)c1nn[nH]c1c1nn[nH]c21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3,4-tetrahydrocyclopenta[d][1,2,4]triazine substituted by a methyl group at position 6 and a (Z)-(5-methyl-1,2,4-triazol-1-yl)methyl group at position 3. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of benzotriazines, a N-methylpiperazine and a member of cyclopentanes.'}"
+NN=C1CCCc2nonc21,CI,0,{'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.'}
+C1CCCN(NC2=NCCO2)CC1,CM,1,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a pyrrolidin-1-ylmethyl and a cyclopentyl group at positions 1 and 4 respectively. It has a role as a H2-receptor antagonist. It is a member of pyrrolidines, a member of cyclopentanes and a member of pyridines.'}"
+COc1cc(OC)c(NC2=NCCO2)cc1Cl,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous ifenoxin. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It contains a ifenoxin.'}"
+COc1ccc(OC)c(NC2=NCCO2)c1,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 hydroxy group. It has a role as an antihypertensive agent and a metabolite. It is a member of guanidines and an aromatic ether. It derives from a guanidine and a carbamimidoylazanium.'}
+CSc1ccccc1NC1=NCCO1,CI,0,{'generated_text': 'The molecule is a 6-isothiocyanatohexanol that is the (Z)-isomer of hexanol. It has a role as an Arabidopsis thaliana metabolite. It is a 6-isothiocyanatohexanol and a thiocyanatohexanol.'}
+N#Cc1ccc(CSC2=C(c3ccc(Cl)cc3)SC(=C3SC(SCc4ccc(C#N)cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a (2-chloro-4-thienyl)sulfanediyl group at position 3, a thiocyanatomethyl group at position 2 and a 4-chloro-4-(4-methylpiperazin-1-yl)phenyl group at position 4. It is an aryl sulfide, a member of thianthrenes, a member of monochlorobenzenes, a member of thiophenes, a nitrile and a member of pyridines.'}"
+Oc1c(O)c(Cc2ccccc2)c(Cc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1,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, 10, and 14, and by a hydroxy group at position 1. It is a cyclic ketone, a member of phenols and an enone. It derives from a hydride of a tetralin.'}"
+Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cnc2cc(C(F)(F)F)ccc2c1O,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-triazol-2-one with the amino group of 3-amino-1-hydroxy-5-[(hydroxymethyl)sulfonyl]propanoic acid. It has a role as a bacterial metabolite. It is a hydrazone, a member of triazoles, a sulfonamide and a member of hydrazines.'}"
+Cc1cc(NC2=NCCO2)c2c(c1C)CCCC2,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl 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.'}
+COc1cccc2c1C(=O)c1ccc3cc(CCl)cc(O)c3c1C2=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.'}"
+C=Cc1ccccc1C1(O)C=CC(OC)(OC)C=C1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-2(5H)-one carrying additional ethyl, hydroxy and methoxy substituents at positions 5, 6 and 4 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 aromatic ether and a member of furans.'}"
+CC(C)Oc1ccc(CNC2=NCCO2)c2ccccc12,CI,0,"{'generated_text': 'The molecule is an isoquinoline that is isoquinoline in which the hydrogens at positions 1 and 2 are replaced by a 3-(isopropylamino)-2-hydroxypropyl group and a methyl group, respectively. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It is a member of isoquinolines, a secondary amino compound, an aromatic ether, a member of phenols and a secondary amino compound.'}"
+O=CNNC(=O)Nc1ccc(Cl)cc1,CI,0,{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of N-(5-chloropyridin-2-yl)urea with the amino group of hydrazine. It has a role as an antinematodal drug. It is a carbohydrazide and a member of pyridines. It derives from a N-(5-chloropyridin-2-yl)urea.'}
+CCOc1ccc2ccccc2c1NC1=NCCO1,CI,0,{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole carrying a methoxy substituent at position 5. It has a role as a plant metabolite.'}
+c1cc2c(cc1NC1=NCCO1)OCO2,CI,0,"{'generated_text': 'The molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.'}"
+CN(NC1=NCCO1)c1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a methyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a tertiary amino compound. It derives from an adenine.'}"
+CC(NC1=NCCO1)c1ccco1,CI,0,"{'generated_text': 'The molecule is a diamino-1,3,5-triazine that is N-methyl-1,3,5-triazine-2,4-diamine substituted by a 1-hydroxyethyl group at position 6. It has a role as a metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.'}"
+c1cc2c(c(NC3=NCCO3)c1)CCC2,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-hydroxyethyl)thio and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a secondary alcohol.'}"
+COc1ccc2c3c1OC1C4(OC)CCC5(CC4C(C)(C)O)C(C2)N(C)CCC315,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a hydroxy group at position 4, methoxy groups at positions 6 and 7, and a dimethylamino group at position 8. It is an organic heteropentacyclic compound, a member of phenols, a tertiary amino compound and an aromatic ether.'}"
+O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(CCCl)C(O)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organochlorine compound that is the hydrate of perfluorooctane 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 perfluorooctane phthalic acid.'}"
+CC[Pb](CC)(CC)OC(=O)COc1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a trialkyl phosphate, a quaternary ammonium salt and a member of monochlorobenzenes. It has a role as a cholinergic antagonist and a muscarinic antagonist.'}"
+CCN(CC)CCC1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)CC1C,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-(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-alkylpyrrolidine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).'}"
+CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,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 5 by o-(diethylamino)ethyl and pyrrolidin-1-yl groups, 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 pyrrolidines, a member of ureas, a tertiary amino compound and a member of pyrrolidines.'}"
+C=C(Br)CNC(=O)Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenyl)ethylamine with the amino group of 1-[3-chloro-5-(prop-2-en-1-yloxy)propan-2-yl]ethylamine. 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 benzamides, an organochlorine compound, an olefinic compound, a monocarboxylic acid amide and a secondary carboxamide.'}"
+CN(C)N=C1CCC(C(F)(F)F)(C(F)(F)F)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of tertiary amino compound that is the N-trifluoromethyl derivative of 4-(trifluoromethyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. A fungicide seed treatment for control of a range of diseases including downy mildew, blight, powdery mildew and rice blast. It has a role as an antifungal agrochemical. It is a member of tertiary amino compound, a carbohydrazide, an organofluorine compound and an oxacycle.'}"
+CCOC(=O)NC1CN2CCC1CC2,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of 1-piperideine-6-carboxylic acid. It has a role as a nicotinic acetylcholine receptor agonist, a bronchodilator agent, a prodrug and a miotic. It is a member of piperidines, a member of ethanolamines, a carbamate ester and an ethyl ester.'}"
+C1CCC(CC2CCC(NC3=NCCO3)CC2)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-(hydroxymethyl)cyclohexyl group. It has a role as an anxiolytic drug, a sedative and a serotonergic agonist. It is an azaspiro compound, a lactam and an oxacycle.'}"
+CN1CCCC1=NC#N,CI,0,{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1-methylpyrrolidin-2-yl group. It is a nitrile and a member of pyrrolidines.'}
+Cc1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1CO,CI,0,"{'generated_text': ""The molecule is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxypropyl and hydroxymethyl 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 pyridines, an organic heterotricyclic compound, a tertiary amino compound and an aromatic primary alcohol.""}"
+O=[N+]([O-])c1ccc(Cl)cc1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a nitrofuran that is 2,3-dihydro-1H-pyrido[3,4-c]furan substituted by a 4-chlorophenyl group at position 5, a cyclopropyl group at position 1 and a trimethylpiperidin-1-yl group at position 2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is a N-alkylpiperidine, an organochlorine compound, a N-arylpiperidinone, a member of monochlorobenzenes and a nitrofuran.'}"
+Br.NC1NCCC(=O)N1CCc1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine which is substituted at position 4 by a methylamino group and at position 5 by a cyclohexyl 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 pyrrolopyrimidine, a tertiary amino compound, a secondary amino compound and an organobromine compound.'}"
+C=CCC1(Sc2ccccn2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is 1,3-dimethylsulfanyl-1,3-benzothiazol-2-amine in which both of the hydrogens attached to the nitrogen are replaced by phenyl groups. It is a member of benzothiazoles and a tertiary amino compound.'}"
+COc1cc(OC)c2nc(C)c3c(c2c1)SCC3,CI,0,{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-methoxy derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.'}
+Cc1nc2ccc(Cl)cc2c2c1CCN2c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 6,7-dihydropyrrolidine which is substituted by a 2-chloro-5-fluoroindol-3-yl group at position 2. It is a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a tertiary amino compound.'}"
+Cc1nn(-c2nc(O)c3c(n2)CCCC3)c(O)c1CCO,CI,0,"{'generated_text': ""The molecule is a pyrrolopyrimidine that is 2,2',2'',2'''-(pyrrolo[2,3-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by a piperidin-1-yl group at position 3. 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 pyrrolopyrimidine, a tertiary amino compound and a tetrol.""}"
+Cc1nc2ccccc2c(-n2cccn2)c1CCn1cccn1,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 2,4-dimethylphenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles and a primary amino compound.'}"
+Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a cyclohexyl group. It has a role as an anti-ulcer drug, a histamine antagonist, a muscarinic antagonist, an anti-allergic agent and a H1-receptor antagonist. It is a tertiary amino compound and an organic heterotetracyclic compound.'}"
+Cc1ccc2cc(NC(=O)CBr)c3ccc(C)nc3c2n1,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 methyl, bromo and cyclohexyl substituents at positions 1, 2 and 8 respectively. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepinoindole and bromodomains. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a member of azepinoindoles, an organobromine compound, an olefinic compound and a secondary amino compound. It is a conjugate base of a bromhexine(1+).'}"
+CC(=O)Nc1cc2ccc(C)nc2c2nc(C)ccc12,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.'}
+Cc1ccc2cc(N)c3ccc(C)nc3c2n1,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 9. 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, a monocarboxylic acid amide and an alkaloid.'}"
+Cc1nc2c(ccc3c(C)c(C)c(C)nc32)c(C)c1C,CI,0,"{'generated_text': 'The molecule is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an isopropyl group at position 9, methyl groups at position 2 and 3. It is a member of acridines and a tertiary amino compound.'}"
+Cc1ccc2cc(NC(=O)CN)c3ccc(C)nc3c2n1,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 primary amino compound and a bridged compound.'}"
+NC(=O)c1ncn(C2CCC(CP(=O)(O)O)C2)c1N,CI,0,{'generated_text': 'The molecule is a dipeptide that is arginine in which the amino group on the arginine nitrogen is replaced by a phospho group. It is a dipeptide and a member of phosphonic acids. It derives from an arginine.'}
+Nc1ncnc2c1nnn2C1CCC(CP(=O)(O)O)C1,CI,0,{'generated_text': 'The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-[(7-cyclohexyl-3-phosphono-1H-imidazol-4-yl)methyl]aminoethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a CC(1-).'}
+Nc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1,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 sulfate group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic sulfate, a member of tetramic acids and an olefinic compound.'}"
+CNc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by methyl, o-methylphenyl, and nitro groups, respectively. It is a sulfonamide, a member of benzenesulfonamides and a tertiary amino compound.'}"
+CN(C)c1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide substituted by an oxo group at position 2. 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 member of benzenes and a sulfonamide.'}"
+C#[N+]CCOP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,CA,1,{'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.'}
+O=C(O)c1c(O)ccc(O)c1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)c3c(O)ccc(O)c3C(=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 tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(2-).'}
+CN(C)C=Nn1c2ccccc2c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 1 is substituted by a cyclohexyl group and the hydrogen at position 2 is substituted by a 1-methylpiperidin-2-yl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a sedative, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a member of imidazoles, a member of piperidines and a tertiary amino compound.'}"
+CN(C)C=Nc1nnn[nH]1,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.'}
+O=C(NCC(Cl)=CCl)Nc1cccc2c1CCCC2,CI,0,"{'generated_text': 'The molecule is a racemate composed of 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.'}"
+S=C=NCC(Cl)=CCl,CI,0,"{'generated_text': 'The molecule is an isothiocyanate that is pyridin-2-yl isothiocyanate in which the hydrogen at position 5 has been replaced by a chloromethyl group. It is used as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyridines, an isothiocyanate and an organochlorine compound.'}"
+CC(NC1=NCCO1)c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+).'}"
+COc1cc2c(c(OC)c1OC)-c1ccc(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-(hydroxymethyl)-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as 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.'}"
+CCN(CC)CCOC(NC(C)=O)(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1-(4-ethylpyrrolidin-2-yl)pyrrole carrying two additional ethyl substituents at positions 4 and 5 as well as a vinyl substituent at position 3. It is a member of pyrroles, a tertiary amino compound, a tertiary alcohol and an olefinic compound.'}"
+CNC1(C#N)CCN(Cc2ccccc2)CC1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dimethyl-2-oxoethyl group and a piperidin-1-yl group. It is a nitrile, a member of piperidines and a tertiary amino compound. It derives from a cyanamide.'}"
+CN(C)c1ccc(-c2nc(O)c3ccccc3[n+]2C)cc1,CI,0,"{'generated_text': 'The molecule is an unsymmetrical 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.'}"
+COc1cc(C(=O)NC(CCN)(c2ccccc2)c2ccccc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-methoxyethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a tertiary amino compound, an aromatic ether and a monocarboxylic acid amide.'}"
+CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CCN(Cc2ccccc2)CC1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine in which one of the hydrogens of the methyl group is substituted by a cyclohexyl group. It is a cyclohexylalkanol and a member of pyrazoles. It derives from an antipyrine.'}
+CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(N=C(C)C)C(=O)C12,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 [(dimethylamino)carbonyl]nitrilo group at position 4. It is a metabolite of the drug phenylbutazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazolidines, a carbamate ester, an aromatic ether and a pyrazolidine alkaloid.'}"
+O=C(C(=O)c1cc(-c2ccccc2)nc2ccc3ccccc3c12)c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the methyl ester of cyclopropane-1-carboxylic acid. It is a cyclopropanecarboxylate ester and a tertiary amine. It derives from a cyclopropanecarboxylic acid.'}
+C(=Nc1ccc(-c2cc(-c3ccccc3)nc3ccc4ccccc4c23)cc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,3,4-tetrazole in which the hydrogens at positions 2 and 4 have been replaced by phenyl groups. It is a member of tetrazoles and a member of benzenes.'}"
+CC(=O)CCNc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ccc4ccccc4c23)cc1,CI,0,"{'generated_text': 'The molecule is a beta-alanine derivative that is the acetyl derivative of alanine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acetamides, a beta-alanine derivative and a tertiary amino compound. It derives from an alanine.'}"
+CC1(C)CC(=O)C2=C(C1)NC1=C(C2)C(=O)CC(C)(C)C1,CI,0,"{'generated_text': 'The molecule is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 4 and 4 are replaced by tert-butyl groups. 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.'}"
+O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a phthalazine compound having a tetrahydropyridino[3,4-c]pyrrolidin-1-yl substituent at the 1-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of phthalazines and a pyridone.'}"
+O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc2ccccc12,CM,1,"{'generated_text': 'The molecule is a phthalazine compound having a cyclohexyl substituent at the 1-position. It has a role as a H1-receptor antagonist, a muscarinic antagonist, an anti-allergic agent and an anticoronaviral agent.'}"
+Cc1cc(Br)c(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)c(Br)c1,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 bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organobromine compound, an organobromine compound and a member of ureas.'}"
+O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,2,3,4-tetrahydroquinoline substituted by an oxo group at position 4. It is a quinolone, a cyclic ketone, a C-nitro compound and an organic heterobicyclic compound.'}"
+O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of hexanoic acid with the amino group of 5-nitro-1,4-naphthylamine. 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 monocarboxylic acid amide, a member of naphthalenes and a C-nitro compound.'}"
+O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]quinoline-1,4(3H)-dione substituted by a carboxy group at position 6. 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 teratogenic agent. It is a dicarboxylic anhydride, a pyrrolopyridine and a cyclic dicarboxylic anhydride.'}"
+O=C1NCC2(CCN(Cc3ccccc3)CC2)N1,CI,0,"{'generated_text': 'The molecule is an N-arylpiperazine in which one nitrogen is substituted by a 3-cyclohexyl-3-(2-phenylethyl)propyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug. It is a N-alkylpiperazine, a N-arylpiperazine and a cycloalkene.'}"
+O=C1NC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)Oc2ccccc21,CI,0,"{'generated_text': 'The molecule is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a member of triazoles, a member of monofluorobenzenes and an aromatic ether. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.'}"
+CN1c2ccccc2C(=O)NC12CCN(CCCC(=O)c1ccc(F)cc1)CC2.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt 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+).'}
+Cl.O=C(CCCN1CCC2(CC1)NC(=O)c1ccccc1O2)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.'}"
+O=C1N=C(NC2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 1-(4-methylpiperidin-4-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, 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.'}"
+Cl.O=C(CCCN1CCc2[nH]c3cc(F)ccc3c2C1)c1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is 8-chloromorpholine substituted at position 4 by a 3-(4-fluorophenyl)propyl group. It is a member of morpholines, an organochlorine compound, a tertiary amino compound and a member of monofluorobenzenes.'}"
+O=C(CCN1CCCC(O)C1COC(=O)C(O)(c1ccccc1)c1ccccc1)NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of dihydrocaffeic acid with the hydroxy group of N-(2-hydroxyethyl)-4-[(3-phenylpropanoyl)amino]butanoic acid. A metabolite of caffeic acid. It has a role as a Caenorhabditis elegans metabolite. It is a carboxylic ester, a tertiary amino compound, a secondary alcohol and a carboxylic ester. It derives from a dihydrocaffeic acid and a N-(2-hydroxyethyl)-4-[(3-phenylpropanoyl)amino]butanoic acid.'}"
+O=C(OC1CCN(Cc2ccccc2)C1)C(O)(c1ccccc1)c1ccccc1,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 hydroxy, phenyl, and 5-norbornen-2-yl groups. 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, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.""}"
+CN1CCC=C(COC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.'}"
+COC(=O)c1ccc(N=NN(C)COc2ccc(C#N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-cyano-3-oxopropyl)pyridin-2-yl]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 member of pyridines, a carbamate ester, an aromatic ether, a member of pyridines, a methyl ester and a methoxycarbanilate strobilurin antifungal agent.'}"
+CN(C)c1nc(N(C)C)nc(N2C(=O)c3ccccc3C2=O)n1,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.'}"
+CN(C)c1nc(N(C)C)nc(N2C(=O)CCC2=O)n1,CI,0,"{'generated_text': 'The molecule is a tripeptide that is ammonia in which the nitrogens have been replaced by methyl, 2,2-dimethylhydrazinyl and 3-oxo-2,3-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl groups, respectively. It is a cyclic-like protease inhibitor, used (as its lactate salt) for the treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a hepatitis C protease inhibitor and an antiviral drug. It is a member of pyrrolopyrimidines and a tripeptide. It derives from a sulfanilamide.'}"
+CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)=C(C#N)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-methylsuccinimide in which the methylene hydrogens at position 2 have been replaced by a cyclohexyl and a nitro group, respectively. It is a C-nitro compound, a carbamate ester, a tertiary alcohol and a secondary alcohol. It derives from a succinimide.'}"
+CCC(CCCN)Nc1cc(OC)cc2c(C)ccnc12.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 is 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-).'}"
+COC(=O)CC1C=CC(C)(OC)OO1,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 4-methoxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a methyl ester. It derives from a 4-methoxyphenylacetic acid.'}
+CC1(C)N=C(C2CCCN2C(=O)OCc2ccccc2)OC1=O,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [(2,6-dimethylpyrrolidin-1-yl)methyl]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 member of pyrrolidines, a carbamate ester and an aromatic ether.'}"
+Cl.O=C1CCCCCCCCCCC1CN1CCCC1,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 monounsaturated fatty acid.'}"
+C[CH-][Ge]([CH-]C)([CH-]C)[OH+]C(=O)C(OC(=O)C(F)(F)F)c1ccccc1,CI,0,{'generated_text': 'The molecule is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).'}
+C[N+](C)(C)C=Nc1cccc2c1CCCC2.[I-],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 organic iodide salt.'}"
+FC1(F)SC2CCCCCCCCCCC2C1(F)F,CI,0,{'generated_text': 'The molecule is a fluorocarbon that is cyclohexane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclohexane.'}
+CC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.'}"
+N#Cc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)cc1,CI,0,"{'generated_text': 'The molecule is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2, 4, and 5. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a hydroxypyridine and a pyridone.'}"
+C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,2-dicarbonitrile substituted at position 3 by a 2-methylbut-3-en-1-yn-1-yl group. It is an acetylenic compound and a member of cyclopropanes.'}"
+CCC(C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride resulting from the formal 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+).'}
+O=C(OC1CN2CCC1CC2)N(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a cyclohexyl, phenyl and methyl groups at positions 1, 4 and 6, respectively. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyrrolidines and a tertiary amino compound.'}"
+CC#CC(O)(C#CC)C(=O)OC1CN2CCC1CC2,CI,0,"{'generated_text': 'The molecule is a but-2-yn-1-ol ester obtained by formal condensation of the carboxy group of but-2-yn-1-ol with the hydroxy group of 1-benzyl-2-methylpyrrolidin-3-yl ether. 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 but-2-yn-1-ol ester, an acetylenic compound, a nitrile, an olefinic compound and an aliphatic nitrogen antifungal agent. It derives from a but-2-yn-1-ol.'}"
+C=C(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C(C)C,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the resulting from the formal condensation of the carboxy group of 2-methylbutanoic acid with the hydroxy group of N,N-dimethylethanolamine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a muscarinic agonist, a micronutrient, a fundamental metabolite and a NF-kappaB inhibitor. It is a phosphonic ester and a tertiary amino compound. It derives from a 2-methylbutyric acid and a N,N-dimethylethanolamine.'}"
+CCN(CC)C(=O)N1CN(c2ccccc2)C2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt 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+).'}
+CN1CCC(OC(=O)C2(O)c3ccccc3Oc3ccccc32)CC1,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 orthoquinones.'}"
+CC#CC(O)(C(=O)OC1CCN(C)CC1)c1ccccn1,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.'}"
+Cl.O=C(OCCC1=C2CCN(CC2)C1)C(O)(c1ccccc1)C1CCCC1,CI,0,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.'}"
+COc1ccc2[nH]cc(CN3CCC(CO)(c4ccccc4)CC3)c2c1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methoxypyridin-3-yl)methyl, 2,2-dimethylcyclohexyl, 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 in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monomethoxybenzene, a tertiary amino compound, an olefinic compound and a tertiary alcohol.'}"
+Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O,CI,0,"{'generated_text': 'The molecule is a phthalazine compound having a tetrahydropyridino[1,2-a]pyrrolidin-1-ylmethyl group at the 1-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of phthalazines and a pyridone.'}"
+c1csc(-c2nn3c(C45CC6CC(CC(C6)C4)C5)nnc3s2)c1,CI,0,"{'generated_text': 'The molecule is a tricyclic diterpenoid that is 1,2,3,4,4a,8,8a-octahydrocyclopenta[g]isoquinoline substituted by methyl groups at positions 1, 4 and 8 and a 4-(1-methyl-1H-benzimidazol-2-yl)phenyl group at position 3. It has a role as a plant metabolite. It is a member of benzimidazoles, a tricyclic diterpenoid and a tricyclic diterpenoid.'}"
+CCN(CC)C1=N[N+]2=C(C)c3cccc[n+]3[Ni-4]234([SH+]1)[SH+]C(N(CC)CC)=N[N+]3=C(C)c1cccc[n+]14,CI,0,"{'generated_text': ""The molecule is a quaternary ammonium ion that is the cationic portion of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye.""}"
+COC(OC)(c1ccccc1)C(I)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.'}
+C=CC1(C)CCC2(C)C(CCC3(C)C2CC(O)C(O)C3(C)O)C1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-hydroxyprop-1-en-1-yl group at position 5 (the 4aR,5S,6R-stereoisomer). 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 diterpenoid, a carbobicyclic compound, a cyclic ketone, a member of octahydronaphthalenes and a polyphenol.'}"
+C=CC1(C)CC2(C=C(CO)C(O)O2)Oc2c1c(=O)oc1cccc(C)c21,CI,0,"{'generated_text': 'The molecule is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by a hydroxy group at position 7, a methyl group at position 2 and a 4-methylpent-3-en-1-yl 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 a member of chromanones, a member of phenols and a primary alcohol.'}"
+C=C(C)C(=O)OC1CC(COC(C)=O)C2CC=C(CO)C2C2OC(=O)C(=C)C12,CI,0,{'generated_text': 'The molecule is a phthalate ester obtained by the formal condensation of the carboxy group of phthalic acid with the hydroxy group of 2-(hydroxymethyl)-4-oxo-4-[2-(hydroxymethyl)phenyl](hydroxy)acetic acid. It is a phthalate ester and a primary alcohol. It derives from a 2-(hydroxymethyl)-4-oxo-4-[2-(hydroxymethyl)phenyl](hydroxy)acetic acid.'}
+COC(=O)C=C(C(=O)OC)c1c(C)cc2c(C)cc(C)cc(C)c1-2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of methylnaphthalene-1-carboxylic acid with methanol. It has a role as a xenobiotic metabolite. It is a methyl ester, a member of naphthalenes and an enoate ester. It derives from a methylnaphthalene-1-carboxylic acid.'}"
+NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccc(Br)cc2)c2c(c3ccccc3oc2=O)O1,CI,0,"{'generated_text': 'The molecule is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.'}"
+NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1,CI,0,"{'generated_text': ""The molecule is an organic heterotricyclic compound that is 4,4a-dihydro-2H,6H-pyrido[1,2-a:3,4-b']diindole substituted by a hydroxy group at position 4, a methoxy group at position 6 and a trimethylsulfanyl group at position 2. It is isolated from the marine sponge, Spongosorites sp. It has a role as a metabolite and a marine metabolite. It is a member of phenols, an organic heterotricyclic compound, a sulfide and an aromatic ether.""}"
+[N-]=[N+]=NC1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12,CI,0,{'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.'}
+COc1cc(C=C2N=C(c3ccccc3)N(C3=NNC4(C(=O)N3)c3ccccc3-c3ccccc34)NC2=O)ccc1O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyrazolopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of phenols.'}"
+CC1C(c2ccc(Cl)cc2)c2cc3c(cc2OC1N1CCOCC1)OCO3,CI,0,"{'generated_text': 'The molecule is a benzylisoquinoline alkaloid that is 1-methyl-2-(2,4-dichlorophenyl)-2,6-dimethyl-1,3-benzoxazine carrying additional hydroxy and 2-(morpholin-4-yl)ethyl substituents at positions 4 and 7 respectively. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an ether and a tertiary amino compound.'}"
+O=C(OCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1.O=S(=O)(O)O,CI,0,"{'generated_text': 'The molecule is an indolyl alcohol that is 4,5-dihydroindole-3-thiol in which the hydroxy group is substituted by a (2-sulfooxy-4-oxocyclohexyl)methyl group. It is an indolyl alcohol and an olefinic compound.'}"
+N=c1oc2c(O)c(O)ccc2cc1C(N)=O,CI,0,"{'generated_text': 'The molecule is a guanidine alkaloid that is 1,3-dihydro-2H-purine substituted by a guanidino group at position 2. It has a role as a metabolite. It is a guanidine alkaloid, a member of furans and a guanidinol.'}"
+Cc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)[Cu-3]23[n+]2cc(C)c(C)c4ccc5c(C)c(C)c[n+]3c5c42)c1C.O=C1OC(C(O)C[O-])C(O)=C1O,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound, a hydrate, a xanthene dye and a pyridinium ion. It has a role as a fluorochrome.'}"
+COc1ccc(CCN2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1OC,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted at the 2-position by a methoxy group and at the 4-position by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of imidazoles and a nitrile.'}"
+N=C(N)n1nc2c(c1O)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of hydrazines that is 1,2,4-triazine carrying a 6-hydroxyhexyl substituent at position 5. It has a role as a bacterial xenobiotic metabolite. It is a member of hydrazines and a member of phenols. It derives from a 1,2,4-triazine.'}"
+COc1ccc(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 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 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 cyclopropanes, a member of pyrazoles and an aromatic ether.'}"
+O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)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 tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).'}
+O=C1OCC2(CO1)CC1C=CC2C1,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 cyclopentyl group at position 3. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of cyclopentanes.'}"
+COC(=O)C1C2CC3C1C3C2C(=O)OC,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 15alpha-stemmadenine with acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotricyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).'}"
+CC(=O)OC1C2CCC3CC2C2(SCCS2)C31,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 acetoxy group. A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant, a platelet aggregation inhibitor, a P2Y12 receptor antagonist, a bronchodilator agent, an anticoagulant, a platelet aggregation inhibitor, a vasodilator agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a H1-receptor antagonist. It is a thienopyridine, a member of acetamides and a tertiary amino compound.'}"
+O=C(O)C1C2CC3C(C2=O)C31,CI,0,{'generated_text': 'The molecule is a steroid ester that is the methyl ester of cyclodopa. It has a role as an androgen antagonist and an antineoplastic agent. It is a steroid ester and a member of cyclodopa. It derives from a cyclodopa.'}
+COC(=O)C1C2CC3C(C2=O)C31,CI,0,{'generated_text': 'The molecule is the methyl ester of cyclodopa. It has a role as a metabolite. It is a methyl ester and a member of cyclodopanes. It derives from a cyclodopa.'}
+COC(=O)CC1C2CC3C(C2=O)C13,CI,0,"{'generated_text': 'The molecule is an alicyclic ketone that is the methyl ester of cyclohexanone. It has a role as an anti-inflammatory drug. It is an enone, a methyl ester and a member of cyclohexanones. It derives from a cyclohexanone.'}"
+CC1C2CC3(CC(=O)O2)C(C)CC(O)C3(O)C1(C)CO,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is a member of phenols, a tertiary alcohol, a beta-hydroxy ketone and an acetate ester.'}"
+O=C1C(=Nc2ccccc2)Oc2cc(O)ccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan which is substituted by a 2-(dimethylamino)ethoxy group at position 2. It is a member of furans, an aromatic ether and a tertiary amino compound.'}"
+COC(=O)C1CC2(CCC1=O)Cc1ccccc1C2=O,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 methoxy group at position 1 and an oxo group at position 6. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoestrogen. It is a cyclic ketone, a member of cyclohexanones, a methyl ester and an enone.'}"
+O=C1CCC2=C(CCC2)N1CCc1ccc2c(c1)OCO2,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 and two hydroxy 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 an oxacycle. It is a conjugate acid of a N-methyl-1-(1-O-methyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol)benzazepinium-7,8-diol(1+).'}"
+O=C1CCCC2C(O)CCCC12,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 5 and a methyl group at position 6. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a cyclic ketone and an organic heterobicyclic compound.'}"
+CC=CC1(OC(=O)c2ccccc2)CC2CCCCC21,CI,0,{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a 1-methyl-2-oxoethyl group at position 2 and by a pentyl group at position 5. It is a member of oxanes and an olefinic compound.'}
+O=c1[nH]c(=S)c2cncnc2n1C1OC(CO)C(O)C1O,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.'}
+COC1(C(C)(C)C)C=C(C(C)(C)C)P(=O)(O)O1,CI,0,{'generated_text': 'The molecule is a phosphonic acid that is the 4-phosphate derivative of terephthalic acid. It has a role as an environmental contaminant and a xenobiotic. It is a member of phosphonic acids and a tertiary alcohol. It derives from a terephthalic acid.'}
+C1CCCCC2(CCCCCCCCC3(CCC1)OCCO3)OCCO2,CI,0,"{'generated_text': 'The molecule is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.'}"
+CC1(C)CS(=O)(=O)CC(C)(C)C(=NN)C1=NN,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 tetrahydropyridine, methylsulfonyl, and tert-butyl groups, respectively. It is a sulfone, a member of pyrazoles and a sulfone.'}"
+O=C(O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O,CI,0,{'generated_text': 'The molecule is a cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle.'}
+N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(=O)C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at position 5 are replaced by cyano, p-quinonylphenyl and pyrrolidin-2-yl groups, respectively. It is isolated from Streptomyces sp.1454-19. It has a role as a bacterial metabolite and an antimicrobial agent. It is a member of pyrrolidines, a nitrile, a tertiary amine, an aliphatic nitrile and a cyclic ketone.'}"
+O=C1C(=O)C(CCCO)(CCCO)CCCCCCCCC1(CCCO)CCCO,CI,0,{'generated_text': 'The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 20 (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone and a primary alcohol.'}
+N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketal that is cyclohexane-1,3-dicarbonitrile substituted at position 2 by a 13-hydroxytetradecyl group. It is a cyclic ketal, a nitrile and a triol.'}"
+C=CC1(C)CC2CCC3(C)C(C)=CC(=O)CC3C2(C)CC1O,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, a cyclic terpene ketone and a tertiary alcohol.'}"
+COc1cc(CCCOC(=O)C=Cc2ccc(O)c(O)c2)cc(O)c1O,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of oxalic acid with the hydroxy group of 2-(4-hydroxy-3-methoxyphenyl)ethylamine. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and an ether. It derives from a 2-(4-hydroxy-3-methoxyphenyl)ethylamine.'}
+C=C(COC(=O)C(C)C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)C(C)C,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.'}"
+CC1(C)Oc2ccc3ccc(=O)oc3c2C(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C,CA,1,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,4,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a metabolite and a radical scavenger. It is a member of isochromenes, a delta-lactone, an organic heterotricyclic compound, a delta-lactone and a cyclic ether.'}"
+OCC1CC2Cc3ccccc3N2N1,CI,0,"{'generated_text': 'The molecule is a cyclic adenyl ribonucleotide that is 6,7-dihydrocyclopenta[c]acridine carrying an additional ethyl substituent at position 2. It is a cyclic adenyl ribonucleotide and an epoxide.'}"
+Cl.O=C1C(CN2CCCC2)CCC1CN1CCCC1,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-chloro-4-(2-pyridyl)butyl group at the nitrogen atom. It is a member of morpholines and a member of pyridines.'}
+CCCCCCCCCCCCCCCC1(OC)C[N+](C)(C)CCO1.[I-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of equimolar amounts of quaternary ammonium and iodine. It is a quaternary ammonium salt and an iodide salt. It contains a quaternary ammonium.'}
+N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2,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 phenyl and cyano groups respectively. It is a member of pyrroles, a nitrile and a member of benzenes.'}"
+N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2-dihydropyrrole substituted at position 3 by a (cyclohexyl(methyl)amino group and at position 4 by a p-cyclohexyl group. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as a prodrug for ACT-33369. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of pyrroles, a nitrile, an aryl sulfide and a member of cyclohexanols. It is a conjugate acid of a cobimetin(1-).'}"
+Nc1nc(S)nc2nc3c(c(-c4ccccc4)c12)CCCC3,CI,0,"{'generated_text': 'The molecule is a thioadenosine that is adenosine in which the methyl group is replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine kinase) inhibitor. It is a member of thioadenosines and a member of imidazoles.'}"
+CSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCCC3,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazolines that is 1,3-dihydro-2H-imidazo[4,5-c]pyrrolidin-2-amine substituted by a cyclohexyl and a 2-(methylsulfanyl)ethyl group at positions 4 and 8 respectively. It is a member of imidazolines, a sulfoxide and a primary amino compound.'}"
+Nc1nc(SCC(=O)c2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3,CI,0,"{'generated_text': 'The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(7-cyclohexyl-3-hydroxy-1H-indol-3-yl)methyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an anticholesteremic drug and an antineoplastic agent. It is a member of thioxanthenes, a member of cyclohexanones, a monocarboxylic acid amide and an organic sulfide.'}"
+CCSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCC3,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 1-ethyl-1,2,3,4-tetrahydropyrimidin-4-yl groups. 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 imidazolines, a member of pyrimidines, a tertiary amino compound and an organic sulfide.'}"
+CCSc1nc(N)c2c(-c3ccc(OC)c(OC)c3)c3c(nc2n1)CCCC3,CI,0,"{'generated_text': 'The molecule is an organic sulfide that is the methyl thioether of 1,3-diazepane. It has a role as an anticonvulsant and a plant metabolite. It is an organic sulfide, a member of ureas, an organosulfur heterocyclic compound and a methyl sulfide. It derives from a hydride of a 1,3-diazepane.'}"
+COc1ccc(-c2c3c(nc4nc(SCC(=O)c5ccc(Br)cc5)nc(N)c24)CCCC3)cc1OC,CI,0,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a sulfone, an organobromine compound and an aromatic ether.'}"
+COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(S)nc(S)c23)cc1OC,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-(1,3-benzothiazol-2-yl)propyl group at position 1. It has a role as a metabolite. It is a member of benzothiazoles, an aromatic ether and a member of thianthrenes.'}"
+OC1NC2Nc3ccccc3NC2NC1O,CI,0,"{'generated_text': 'The molecule is a member of the class of methylindoles that is 1,3-dihydro-2H-indol-2-one substituted by methyl and hydroxy groups at positions 1 and 3 respectively. It is a member of methylindoles, a tertiary amino compound and a secondary alcohol.'}"
+CCOC(=O)Cc1cc(=O)oc2cc(O)ccc12,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.'}"
+N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(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 6 by a nitro group. It is a beta-diketone, a cyclic ketone, a diol, a hydroxy monocarboxylic acid and an aromatic ketone. It derives from a hydride of a tetralin.'}"
+O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of bromfenac. It is used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It contains a bromfenac(1-).'}"
+O=C1OCc2c(O)nc(O)nc21,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is furan-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic acetal, a member of furans and a lactol.'}"
+O=NC1C(=O)NC(=O)NC1=O,CI,0,"{'generated_text': 'The molecule is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.'}"
+Cc1nc(O)nc(O)c1CO,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,3,5-triazine substituted by a hydroxymethyl group at position 4 and a methyl group at position 5. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a pyrimidotriazine and a primary alcohol.'}"
+Cc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a 4-[(1-oxocyclohexyl)methyl]phenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a bacterial metabolite. It is a dioxo monocarboxylic acid, a member of cyclohexanones and a cyclic ketone. It is a conjugate acid of a nalidixic acid anion.'}"
+Oc1nc2nc3ccccc3nc2nc1O,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=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)o1,CI,0,{'generated_text': 'The molecule is an arenesulfonic acid that is furan-3-sulfonic acid carrying a hydroxy substituent at C-5 of the benzene ring. It has a role as a metabolite. It is a member of furans and an arenesulfonic acid.'}
+O=C(O)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(O)ccc12,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxirane substituted by a (4-hydroxy-3-nitrophenyl)methyl group. It is an epoxide, a member of 2-nitrophenols and a C-nitro compound. It derives from a 4-hydroxy-D-proline.'}"
+O=C1CC(c2ccccc2)S(=O)c2ccccc2N1,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 an ethyl group. It has a role as an alpha-adrenergic antagonist. It is a sulfone and a member of benzenes. It derives from a diphenyl sulfone.'}
+O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCCc1ccccc1,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 hydroxy, heptyl, 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 carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of phenols and a primary alcohol.'}"
+O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCCc1ccccc1,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 1,3,4,5,6-hexahydro-2H-1,4-benzoxazine. Isolated from the fermentation broth of Streptomyces sp. KORDI-3238, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a cyclic acetal, a lactam, a benzoxazine, a member of phenols and an aromatic ether.'}"
+O=C1NC(=O)C2C(OCC3OC2C(O)C3O)C1OCC1CCCCC1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-cyclohexyl-L-proline 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.'}"
+CSC(SC)=C(C(=O)O)P(=O)(O)O,CI,0,{'generated_text': 'The molecule is a phosphonic acid having a 1-thiocyanatoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a conjugate acid of a thio(1-thiocyanatoethyl)phosphonate(2-).'}
+CC(=O)c1cc2ccccc2[n+]([O-])c1N,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline 6-oxide substituted by an amino group at position 2. Isolated from the marine sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a quinoline alkaloid, an organic heterobicyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid ester.'}"
+O=C1c2ccccc2NC(=O)C2C1C(c1ccccc1)CC2(O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanones that is 6,7-dihydrocyclopenta[c]pyran-7-one carrying two additional phenyl substituents at positions 4 and 7. It has a role as a plant metabolite. It is a member of cyclopentanones, a cyclic ketone and an ether.'}"
+Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O,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 5-hydroxy-2-(hydroxymethyl)-11-oxoundecyl group. It is a member of 1,3-benzoxazoles, an olefinic compound, a member of phenols and an aromatic ether.'}"
+OCC1OC(NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.'}"
+O=CC(O)C(O)C(O)C(O)COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dihydroxy-4-(trifluoromethyl)hexyl group. It is a benzoylurea insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of monochlorobenzenes and a N-acylurea.'}"
+COC1=CC2=CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a methoxy group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic ether and a cyclic ether.'}"
+COC(=O)c1cc(C(=CCCC(C)C2CCC3C4CCC5CCCCC5(C)C4CCC23C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester that is 1H-indole substituted by a 15-(methoxycarbonyl)pentadecyl group at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is a methyl ester, a ketone, a methyl ester and a member of indoles.'}"
+CCCCCC=C(c1cc(Br)c(OC)c(C(=O)O)c1)c1cc(Br)c(OC)c(C(=O)O)c1,CI,0,{'generated_text': 'The molecule is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+).'}
+CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)NO)c1)c1cc(Cl)c(OC)c(C(=O)NO)c1,CI,0,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxy-2,6-dimethylhexanoic acid in which the hydrogens at positions 4 and 6 are replaced by a hexyl and 3,5-dichlorophenyl groups, respectively. It is a hydroxamic acid, a dichlorobenzene, a hydroxy-alpha-amino acid and a secondary amino compound.'}"
+CN(C)c1cc[n+](-c2nc([N-]C(=O)C(F)(F)F)nc3c2ncn3C2CC(O)C(CO)O2)cc1,CI,0,"{'generated_text': ""The molecule is a pyridinium ion that is the cationic portion of the histological dye 'iodine green'. It is an organic cation and a pyridinium ion.""}"
+Cc1c(N=Nc2ccc(Cl)cc2)c(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N,CI,0,"{'generated_text': 'The molecule is a member of 1,3-oxazoles, a nitrile and a glycine derivative. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic antagonist.'}"
+CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CM,1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation between the carboxy group of 1-(2,4-dioxoimidazolidin-1-yl)-2-hydroxypropanoic acid and the alcoholic hydroxy group of hydroxy(3-hydroxy-4-methoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a calcium channel agonist. It is an organosulfur compound, a nitrile, an imidazolidinone and a hydroxypyridine.'}"
+CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3cccs3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CM,1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation between the carboxy group of thienopyridine and the hydroxy group of 4-carboxy-2-(methylsulfanyl)phenol. 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 thiophenes, a carboxylic ester, an aromatic ether, a thienopyridine, an enol, an organosulfur heterocyclic compound and a thienopyridine.'}"
+Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide in which the sulfonamide nitrogen is substituted by a 1-(4-cyclohexylphenyl)-2-methylpropan-2-yl group and in which the sulfonamide nitrogen is substituted by a 2-(m-tert-butylphenyl)ethyl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme A2 (EC 1.14.18.1). It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It is a sulfonamide, a member of cyclohexanones and a sulfonamide antibiotic.'}"
+Oc1ncc(CCl)c(O)n1,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of formaldehyde. It has a role as a NMDA receptor antagonist and an antiviral drug. It contains a formaldehyde.'}
+CCN1c2nc3ccccc3nc2N(CC)c2nc3ccccc3nc21,CI,0,"{'generated_text': 'The molecule is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.'}"
+Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-cyclohexyltetrahydrophthalic acid with the amino group of 5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine. It is a sulfonamide, a member of 1,3-thiazoles, a sulfonamide antibiotic and a N-sulfonylcarboxamide.'}"
+CN1CC(Br)(Br)C(=O)N(C)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is N,N-dimethylpyrrolidine-2,4-dione substituted by a bromo group at position 5, a methyl group at position 3 and two methyl groups at position 6. It is a metabolite of the herbicide glyphosate. It is a member of pyrrolidines, an organobromine compound and a tertiary amino compound.'}"
+Oc1nc2nc3ccccc3nc2nc1O.[KH],CI,0,{'generated_text': 'The molecule is a hydrochloride prepared from equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin.'}
+CC1(Cl)C(=O)NC(=O)NC1O,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.'}"
+c1ccc([B-]2(c3ccccc3)NCCC[OH+]2)cc1,CI,0,{'generated_text': 'The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of (+)-minocyclohexylamine. The major species at pH 7.3. It is a conjugate acid of a (+)-minocyclohexylamine. It is an enantiomer of a (-)-minocyclohexylammonium.'}
+CC(=NNC(=S)NCCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1,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 which is substituted at positions 3 and 6 by phenyl and methyl groups, respectively. 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 EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a triazolothiadiazole and a member of benzenes.'}"
+CC(=NNC(=S)N(C)C)c1ccccc1O,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 phenols.'}"
+COC(=O)CNC(=O)C(C)NC(=O)C(CC(=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-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-phenoxyphenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide and a methyl ester.'}"
+O=C(NCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a N-(2,4,6-trimethylpiperidin-1-yl)ethyl group. It is a methyl ester, a member of piperidines and a tertiary carboxamide.'}"
+COC(=O)C(Cc1ccccc1)C(=O)NC(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-(2,2-dimethylpropanoyl)-O-acetyl-L-serine with the primary amino group of methyl 3-amino-3-(2-phenoxy-6-methylphenyl)propanoate. It is a carbamate ester, a methyl ester, a primary amino compound and a secondary carboxamide.'}"
+CCOC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-ethyl-3,3-dimethylbutyl group. It is a carbamate ester, a valine derivative and an amino acid amide.'}"
+CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-isopropylglycine. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and an antibacterial agent. It is a member of ureas, a carboxylic ester, a cyclic hydroxamic acid, a tertiary alcohol and a secondary carboxamide. It derives from a citric acid.'}"
+O=C(O)CC(NC(=O)C(F)(F)F)C(=O)NC1Cc2ccccc2OC1=O,CI,0,{'generated_text': 'The molecule is a cyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has a role as a chromatographic reagent. It is an organofluorine compound and a cyclic carboxylic anhydride. It derives from a butyric acid.'}
+CC(Oc1ccccc1)C(=O)NN,CI,0,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which one of the hydrogens is replaced by a hydroxy group. It has a role as a drug metabolite. It is a tautomer of an hydrazine-1,2-dione.'}"
+CCOC(=O)c1cc2c(nc1N)C(=Cc1ccccc1)CCCC2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2-(2-aminoethyl)-1H-benzimidazole which is substituted at positions 4, 5, and 6 by ethoxycarbonyl, methyl, and cyclohexyl groups, respectively. It is an aromatic amine, a bridged compound, an ethyl ester, a member of benzimidazoles and an organic heterobicyclic compound.'}"
+CCOC(=O)c1cc2c(nc1NCc1ccc(OC)c(OC)c1)C(=Cc1ccccc1)CCCC2,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-dimethylphenyl, 4,5-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl, and ethoxycarbonyl groups, respectively. A pro-herbicide (by hydrolysis of the ethyl carbonate group to afford the corresponding 2-hydroxypyrazole), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, an ethyl ester, a pyrrolopyridine, a carboxylic ester and a tertiary amino compound.'}"
+C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)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-methylpiperidine, 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-methylpiperidine.'}"
+C=C1CC(C)(COc2ccc3ccc(=O)oc3c2)OC1=O,CI,0,"{'generated_text': 'The molecule is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dioxocyclohexyl group at position 2. 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 furochromene, a gamma-lactone and an organic heterotricyclic compound.'}"
+C=C1CC(C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O,CI,0,"{'generated_text': 'The molecule is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dimethylphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a phenyl group at position 3. 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 an extended flavonoid, a tricyclic diterpenoid and a furochromene.'}"
+C=C1CC(C)(COc2ccc3c(C)c(Cl)c(=O)oc3c2)OC1=O,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.'}"
+COc1ccccc1NC(=S)NN=Cc1ccccn1,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-difluorophenyl and methoxy groups respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thiadiazoles, a member of pyridines and an aromatic ether.'}"
+COc1ccc(NC(=S)NN=Cc2ccccn2)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-difluorophenyl and methoxy groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a member of thiadiazoles, a member of pyridines and an aromatic ether.'}"
+COc1cc(CNc2nc3ccccc3n2Cc2ccccc2)cc(CN2CCOCC2)c1O.Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride monohydrate of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.'}
+CC=C1CNC1C(=O)O,CI,0,{'generated_text': 'The molecule is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.'}
+CC(C)(C)OC(=O)C1C(=CCO)CN1C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a pyrrole ester that is uracil in which the hydrogens at positions 1 and 3 are replaced by tert-butoxycarbonyl and hydroxy groups, respectively. It is a pyrrole ester, a dicarboxylic acid monoester and a tert-butyl ester. It derives from a uracil.'}"
+CC(C)(C)OC(=O)C1C(=CCBr)CN1C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxylate ester that is the ethyl ester of bretylium. 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 ethyl ester, an organobromine compound, a pyrrolecarboxylate ester and a tertiary carboxamide.'}"
+CC=C1CN(C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a pyrrole ester that is nicotinic acid which is substituted at positions 2, 3, and 5 by methyl, tert-butyl, and carboxy groups, respectively. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is a pyrrole ester and a tert-butyl ester. It derives from a nicotinic acid.'}"
+O=c1c(-c2c(-c3ccccc3)oc3ccc(Cl)cc3c2=O)c(-c2ccccc2)oc2ccc(Cl)cc12,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-dichlorophenyl 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 2 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.'}"
+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)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 and a methyl ester.'}
+Cl.Cn1cc(NC(=O)c2cc(=N)[nH]n2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[KH],CI,0,{'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(CCc1nc2ccccc2o1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a vasodilator agent and an antihypertensive agent. It is a member of phenols, a fatty acid ester and a tertiary amino compound. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.'}"
+C[N+]1(C2=C([O-])C(F)(F)C2=O)CCOCC1,CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt that is the 4-methoxy derivative of trifluoroacetamidine. It has a role as a cholinergic antagonist, a muscarinic antagonist and a histamine antagonist. It is a quaternary ammonium salt and an organofluorine compound. It contains a trifluoroacetate.'}"
+CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O,CI,0,{'generated_text': 'The molecule is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxycarbonyl termination at the other. A common crystallisation reagent. It is a polyether and a fatty amide.'}
+Cl.NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CI,0,"{'generated_text': 'The molecule is a cyclodepsipeptide isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.'}"
+COC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of N-(2,4-diaminobutanoyl)-L-cysteinylglycine. 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 benzimidazole precursor fungicide and a carbamate fungicide.'}"
+O=C(NC(Cc1c[nH]cn1)C(=O)N1CCCC1)C1CCCC1,CI,0,"{'generated_text': ""The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.""}"
+COc1ccccc1C=NNc1nnc2c3ccccc3c3ncccc3c2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazolopyridazines that is [1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the nitrogen at position 9 is substituted by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of triazolopyridazines, a N-alkylpiperazine, a cyclic ketal and an olefinic compound.'}"
+COC(=O)C1CCOC(C)N1C(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(trimethylammonio)propylcarbamic acid. A fungicide, it is used for the control of rice blast in paddy fields. It has a role as a plant activator and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a carbanilate fungicide and a tertiary carboxamide. It derives from a 3-(trimethylammonio)propylcarbamic acid.'}"
+COc1cc(C=CC=C2CCCC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,CI,0,"{'generated_text': ""The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.""}"
+[N-]=[N+]=Nc1c(C=O)c(=O)n(-c2ccccc2)c2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic cation that is phenyl isocyanate in which the hydrogen atom at the para- position has been replaced by a N-[(1-oxo-1,3-dioxolan-2-yl)methylene]amino group. It has a role as a hapten. It is a member of 1,3-oxazoles, an organic cation and a polar amino acid zwitterion.'}"
+CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cccc2cnccc12)CCC(=O)ON1C(=O)CCC1=O,CI,0,"{'generated_text': 'The molecule is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam.'}"
+O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC1,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-methoxyphenyl and pyrimidin-5-yl groups. 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, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and an olefinic compound.""}"
+COc1ccc(COC(=O)NNC(=O)C2CSC(c3ccccc3)N2C(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-methoxy-3-oxocyclohexyl)-2-(methoxymethyl)-1H-pyrazol-3-yl]oxymethyl)phenyl]methoxycarbamic acid. A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is a pyrazolopyridine, an ether, a carbamate ester, an oxacycle and a carbanilate fungicide.'}"
+CC(=O)N1C(C(=O)NN2CCOCC2)CSC1c1ccccc1,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 phenyl group and the hydrogens at position 5 are substituted by methyl and cyclohexyl groups. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a carbohydrazide and an oxazolidinone.'}"
+CN(N=Cc1ccccn1)C1=NCCCN1.I,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 iodine atom. An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and an organoiodine compound.'}"
+I.S=C(NNC1=NCCCN1)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,4-triazine carrying a methyl substituent at position 1, an oxo substituent at position 2 and a sulfanyl group at position 4. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a member of guanidines, a member of pyrimidines, an organosulfur compound and a sulfonamide.'}"
+COc1ccccc1C1C2=C(COC2=O)OC(C)(C)Oc2cc3c(cc21)OCO3,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 is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and an aromatic ether.'}"
+Cc1nc(NCCNCCO)nc2c1C(=O)Nc1ccccc1N2,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is hexahydropyrimido[5,4-e][1,2,4]triazine with a hydroxymethyl group at position 6 and a methyl 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 pyrimidines, a tertiary amino compound and a pyrimidotriazine.'}"
+Cn1c2ccccc2c(=O)c2[nH]c3ccccc3c21,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound.'}"
+COc1ccc(CC2NC(=O)C3CCCN3C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone resulting from the formal condensation of the carboxy group of 4-hydroxy-6-methoxy-1-methyl-2H-pyrrolizine-2-carboxylic acid with the 1-amino group of 1-(2-methoxyethyl)cyclohexanecarboxylic acid. It is a member of pyrrolidin-2-ones, a member of pyrrolidin-2-ones, an aromatic ether, a cyclic ketone and a cyclic ketone.'}"
+O=C1NC(Cc2ccc(Cl)cc2)C(=O)N2CCCC12,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is pyrrolo[2,3-b]pyridine which is substituted at positions 2 and 4 by tetrahydrofuran-2-yl 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 pyrrolopyridine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone.'}"
+O=C1NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCCC12,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,6-dinitro-4-(2-nitroethyl)piperidine-4-carboxylic acid with the amino group of 2,6-diaminobenzylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory agent and an antibacterial agent. It is a member of piperidines, a N-acylpiperidine, a nitro compound, a monocarboxylic acid amide and a beta-alanine derivative.'}"
+c1cc2nnc1SCCSCCSCCSc1ccc(nn1)SCCSCCSCCS2,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a [2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]sulfanediyl group at position 2. It has a role as a metabolite. It is a member of thianthrenes, an organic sulfide and a tertiary amino compound.'}"
+COP(=O)(OC)C(N)Cc1c[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a trialkyl phosphate, an organophosphate insecticide and an organophosphate nematicide. 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.'}"
+COP(C)(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of (1R,2R)-2-ethyl-1-methyl-2-(propan-2-yl)-1H-pyrrole-5-carboxylic acid. It is a member of pyrroles, a carbamate ester and a methyl ester. It derives from a (1R,2R)-2-ethyl-1-methyl-2-(propan-2-yl)-1H-pyrrole-5-carboxylic acid.'}"
+CCOP(=O)(CN=C(c1ccccc1)c1ccccc1)OCC,CI,0,"{'generated_text': 'The molecule is an organic phosphate that is the monophosphate ester of 1-[(1E)-piperidin-2-yl]ethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic phosphate and a member of piperidines.'}"
+CSCCC(NOC(=O)Cc1ccccc1)P(=O)(O)c1ccccc1,CM,1,"{'generated_text': 'The molecule is an organic phosphonate that is the tetraethyl ester of [2-(1,2-epoxy-1,2-dihydroethyl)ethyl]phosphonic acid. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an organic phosphonate, a member of acetamides and an ethyl ester.'}"
+CCC(NC(C)c1ccccc1)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of ketorolac and hydrochloric acid. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a ketorolac(1+).'}"
+O=C(NC1CCCC1C(=O)Nc1ccc(C(F)(F)F)cc1)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).'}"
+CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O,CI,0,{'generated_text': 'The molecule is a cyclopropanecarboxylate ester that is the tert-butyl ester of cyclopropylpenicillin. It is a cyclopropanecarboxylate ester and a tert-butyl ester.'}
+OC1CN2CCCCC2C(O)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 1 and 8 and an ethyl group at position 3. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+CCOC(=O)C(CCSC)(CCSC)C(=O)OCC,CI,0,{'generated_text': 'The molecule is a diester obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-(dimethylamino)ethanol respectively. It has a role as a metabolite. It is a diester and a methyl ester. It derives from an ethanol and a 2-(dimethylamino)ethanol.'}
+CSC(SC)=C(C(=O)c1ccc(Cl)cc1)n1c(=O)sc2cc(Br)ccc21,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 methylsulfanediyl group and in which the phenyl group has been substituted by a 1-(p-bromophenyl)ethyl group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice. It has a role as an antifungal agrochemical. It is a member of phthalimides, an organobromine compound, an aryl sulfide and a phthalimide fungicide.'}"
+CSc1cc(Br)ccc1-n1c(C(=O)c2ccccc2)c(SC)n(-c2ccccc2)c1=O,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-dioxodihydropyrimidin-4-yl and (p-methylsulfanyl)nitrilo groups, respectively. It is an aryl sulfide, a member of pyrazoles, a tertiary amino compound, a member of naphthalenes and an aryl sulfide.'}"
+C#CCC(O)c1ccc(OC)c(OCc2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is 3,6-dihydro-2H-pyran substituted by a 1-hydroxy-8-methoxy-3-oxoprop-1-en-2-yn-1-yl group at position 2 and a prop-1-en-2-yn-3-yn-5-yl group at position 6. It is isolated from the solid-state fermented mycelium of the fungus, Penicillium herquei. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a member of pyrans, an acetylenic compound, a cyclic ketone and a tertiary alcohol.'}"
+CC1SCc2nc3ccccc3n21,CI,0,{'generated_text': 'The molecule is a member of the class of thiomorpholines that is thiomorpholine substituted by a methyl group at position 2. It is a member of thiomorpholines and a tertiary amino compound. It derives from a thiomorpholine.'}
+CC1(C)SCc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-methyl-2-thienyl)cyclohexyl]acetic acid. 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 phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a thienotriazolodiazepine and a methyl ester.'}"
+CCC1(CC)SCc2nc3ccccc3n21,CI,0,{'generated_text': 'The molecule is a thioxanthene derivative having a methylsulfanyl subsitituent at the 2-position and a (1R)-1-ethylsulfanyl substituent at the 4-position. It has a role as a plant metabolite. It is a member of thioxanthenes and a sulfone.'}
+CC(C)C1SCc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by an isopropyl group at position 2. It has a role as a metabolite.'}"
+Cc1ccc(C2SCc3nc4ccccc4n32)cc1,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 cyclopropanes and an organic sulfide. It derives from a ticlopidine.'}"
+Cc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1,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-fluorophenyl group. It is used as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical. It is a member of maleimides, a member of phthalimides, a member of monofluorobenzenes and a member of cyclopropanes.'}"
+CSC1=C(c2ccc(Cl)cc2)SC(N2CCCCC2)N1c1ccc([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.'}
+COc1cc2c3c(c1)SC(C)C(=O)N3CCN2,CI,0,"{'generated_text': 'The molecule is a dipeptide that is a prodrug for apraclonidine, an antimetabolite of clozapine. It has a role as a prodrug, a sedative, an antiemetic, a metabolite, a carcinogenic agent, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of apraclonidines and a dipeptide. It derives from an apraclonidine.'}"
+c1ccc(CC2COC(c3cccs3)=N2)cc1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,3-oxathiocane which has been substituted at positions 2 and 4 by methyl and thioxo groups, respectively. It is an organosulfur heterocyclic compound and an oxacycle.'}"
+CCOC(=O)N(C)C(=C(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is ethyl carbonate in which the hydrogens attached to the carbon are replaced by methyl groups while the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It is a carbamate ester, an organofluorine compound, a member of methylcarbamate fungicides and an ethyl ester.'}"
+O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is N-(2,6-dimethylmorpholin-4-yl)ethanamine substituted at the nitrogen atom by a 2,6-dinitro-4-(phenylphospho)hexa-1,3,5-trien-1-yl group. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an anti-ulcer drug and a metabolite. It is a C-nitro compound, a member of morpholines and an organic heterobicyclic compound.'}"
+O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alkaloid and a member of indoles.'}
+O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-amino acid ester, a member of indoles and a C-nitro compound.'}"
+[I-].c1ccc([P+](CCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,CI,0,{'generated_text': 'The molecule is a phosphopyridinium ion that is the cationic portion of triplatin tetranitrate. It has a role as a fluorochrome. It is a phosphopyridinium ion and an iodine molecular entity.'}
+Cc1cc(C)c(OC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)c1,CI,0,"{'generated_text': 'The molecule is a phthalate ester obtained by formal condensation of the carboxy group of phthalic acid with the hydroxy group of 1-(2-hydroxyethyl)-2,5-dimethyl phthalic acid. It has a role as a human xenobiotic metabolite. It is a phthalate ester and a member of 32-(acyloxy)benzenes. It derives from a phthalic acid.'}"
+CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C,CI,0,"{'generated_text': 'The molecule is a steroid that is ergosta-8,24(28)-diene substituted by a hydroxy group at position 3. It is a steroid that is ergosta-8,24(28)-diene substituted by a methyl group at position 3. It derives from a hydride of an ergostane.'}"
+CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O,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 2-hydroxy-3-(dimethylamino)propyl group at position 4 and a 2-methylpropyl group at position 5. It is a member of pyrrolidin-2-ones, an ether, a tertiary amino compound and a diol.'}"
+CN(C)CCOC1(Cc2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+).'}
+CN(C)CCOC1(CC2CCCCC2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is the 4-O-methyl ether of 2-(dimethylamino)-N,N-dimethylpropan-1-ol. It is a tertiary amino compound, an aromatic ether, a tertiary alcohol and a monocarboxylic acid.'}"
+CC1(C)CNCC(C)(OCCCOC2(C)CNCC(C)(C)NC2=O)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a methyl group at position 2 and a 1-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-5-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a member of pyrazoles, a member of pyrazoles and a monocarboxylic acid amide.'}"
+NC(=O)C(=O)c1ncn(Cc2ccccc2)c1N,CI,0,"{'generated_text': 'The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-amino-2-oxoethyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl 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 ureas, a N-acylurea and a tertiary carboxamide.'}"
+CC1(C)N=c2c(ncn2Cc2ccccc2)=C(C(N)=O)N1,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-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 tertiary amino compound. It derives from an antipyrine.'}"
+CC1(C)N=c2c(ncn2CCO)=C(C(N)=O)N1,CI,0,"{'generated_text': 'The molecule is a pyrimidotriazine that is 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine with a hydroxy group at position 8 and a methyl group at position 2. It has a role as a metabolite. It is a pyrimidotriazine and a primary alcohol.'}"
+COc1ccc(-n2cnc3c2=NC(C)(C)NC=3C(N)=O)c(OC)c1,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-methoxy and vinyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines, a member of guanidines, an aromatic ether, a tertiary amino compound and an olefinic compound.'}"
+CC1(C)N=c2c(ncn2N)=C(C(N)=O)N1,CI,0,"{'generated_text': 'The molecule is a pyrazolotriazine that is 1,2-dihydropyrazolo[1,5-a][1,3,5]triazine substituted by a methyl group at position 6 and a hydroxy group at position 2. It is a metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a pyrazolotriazine and a member of guanidines.'}"
+c1ccc2c(c1)c1c(n2CCOCCN2CCCCC2)CCCC1,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 morpholin-4-yl and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an ether and a tertiary amino compound.'}"
+CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCCC4)CCCC2.CC(N)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a non-proteinogenic alpha-amino acid that is methyl alaninate substituted by a (1-methylpyrrolidin-3-yl)methyl group at position 3. It is a member of pyrrolidines, a non-proteinogenic alpha-amino acid and a methyl ketone.'}"
+CCc1cc2c(cc1CCCC(=O)O)CC1(Cc3ccc(C(=O)O)cc3C1)C2,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 4,4,7,8-tetrahydronaphthalene substituted by a carboxy group at position 6, a methyl group at position 7 and a 5-carboxypentyl group at position 2. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a diterpenoid and a monocarboxylic acid.'}"
+CCOC(=O)C(C#N)=Cc1ccc2c(c1)CC1(C2)Cc2cc(CC)c(C(C)O)cc2C1,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trimethylsodium and ethyl groups. It is a nitrile, a member of octahydronaphthalenes and an ethyl ester. It derives from an acetonitrile.'}"
+CCc1cc2c(cc1C(=O)CCC(=O)O)CC1(C2)Cc2cc(CC)c(C(=O)CCC(=O)O)cc2C1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is a derivative of hexahydro-1H-indene which is substituted by a 3-oxobutanoyl group at position 6, a 3-oxopropyl group at position 4, and a carboxy group at position 8. It has a role as a human metabolite. It is a diterpenoid, a ketone, a tertiary alcohol and aoxo monocarboxylic acid.'}"
+Cc1cccc2c1CC1(C2)Cc2c(C)cccc2C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 2,3,4,5,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by methyl groups at positions 2 and 6. It is a cyclic terpene ketone, a sesquiterpenoid and a cyclic terpene ketone.'}"
+CCOC(=O)C1(Cc2ccc(C)cc2)Cc2ccc(C)cc2C1=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.'}
+COC(=O)C1(Cc2ccccc2)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 antimicrobial food preservative, a plant metabolite and a phytoestrogen. It is a methyl ester and a member of cyclohexanones. It derives from a cyclohexanone.'}"
+Nc1nc(SC2CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O,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)NN(C(=O)OCC)c1ccc(N=Nc2ccc(OC)cc2)n1C,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [2-([1-(4-methoxy-3-oxo-1,2-dihydropyrimidin-5-yl)ethyl]aminomethyl)phenyl]carbamic 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 carbamate ester, a pyrimidone, a member of pyrimidines, an ethyl ester, an organofluorine compound and an ethyl ester.'}"
+O=C1CCCc2ccc3c(c21)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.'}"
+CC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)C(=O)CC3,CI,0,{'generated_text': 'The molecule is an acetate ester and a member of tetraphenes. It has a role as a plant metabolite.'}
+CCc1cc2c(c3c1CCC3=O)CC1(Cc3ccc(C)cc3C1)C2,CI,0,{'generated_text': 'The molecule is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by methyl groups. It has a role as a mutagen. It is a member of tetraphenes and a member of p-quinones.'}
+O=Cc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,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.'}
+COC(=O)C=Cc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 1-naphthol with methanol. It has a role as an antinematodal drug. It is a member of naphthalenes, a methyl ester and a member of naphthalenes. It derives from a 1-naphthol.'}"
+O=C(O)C=Cc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,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 and an enol.'}"
+O=C(O)CCc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,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 and an enol.'}"
+COC(=O)CCc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,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.'}"
+COC(=O)CCC(=O)c1ccc2c(c1)CC1(Cc3ccccc3C1)C2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 1-cyclohexylcyclohexanecarboxylic acid with methanol. It has a role as an anti-ulcer drug, a H1-receptor antagonist and a muscarinic antagonist. It is a methyl ester and a member of cyclohexanones. It derives from a methanol.'}"
+COC(=O)CCCc1ccc2c(c1)CC1(Cc3ccccc3C1)C2,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.'}"
+O=Cc1ccc2c(c1)CC1(C2)Cc2ccc(C=O)cc2C1,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 oxo group at position 2. It is a cyclic ketone, a cyclic ketone and an enone.'}"
+COC(=O)C=Cc1ccc2c(c1)CC1(C2)Cc2ccc(C=CC(=O)OC)cc2C1,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 plant metabolite. It is a member of naphthalenes, a methyl ester and a naphthalenecarboxylate ester. It derives from a naphthalene-1-carboxylic acid.'}"
+COC(=O)CCc1ccc2c(c1)CC1(C2)Cc2ccc(CCC(=O)OC)cc2C1,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl alaninate substituted by a 2-(2,6-dioxopiperidin-1-yl)ethyl group at position 3. It is a methyl ester, a tertiary alcohol, an olefinic compound and a member of piperidines.'}"
+COC(=O)CCC(=O)c1ccc2c(c1)CC1(C2)Cc2ccc(C(=O)CCC(=O)OC)cc2C1,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl alaninate substituted by a 2-(2,6-dioxopiperidin-3-yl)ethyl group at position 3. It is a methyl ester, a tertiary alcohol, a member of piperidones and a methyl ester. It derives from a piperidine.'}"
+CCc1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)OC)c3C1)CCCC4)CCCC2,CI,0,"{'generated_text': 'The molecule is an abietane diterpenoid that is the methyl ester of 12-methyl-5,6,11,12-tetrahydrosuberic acid. It is an abietane diterpenoid, a fatty acid ester and a methyl ester. It derives from a 12-methyl-5,6,11,12-tetrahydrosuberic acid.'}"
+O=C(O)CCCc1ccc2c(c1)CC1(C2)Cc2ccc(CCCC(=O)O)cc2C1,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 alpha,beta-unsaturated monocarboxylic acid and a cyclic ketone.'}"
+COC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)OC)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3-(2-cyclohexylbenzoyl)-5-(2,2-dimethylpropyl)-1-methylazepine-5-carboxylic acid with methanol. It is a methyl ester, a tertiary alcohol, an organic heterotetracyclic compound and a cyclopropanecarboxylate ester.'}"
+O=Cc1c2c(cc3c1CC1(C3)Cc3cc4c(c(C=O)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a steroid that is androsta-1,3,5(10)-triene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.'}"
+OCc1c2c(cc3c1CC1(C3)Cc3cc4c(c(CO)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.'}"
+CC(O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(C)O)c3C1)CCC4)CCC2,CI,0,"{'generated_text': 'The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 23. It has a role as a rat metabolite and a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.'}"
+COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(c(C)c4C1)CCC5)C3)CCC2,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (5alpha)-3-(3-oxocyclopentyl)propanoic acid with methanol. It is a methyl ester and an organic heteropentacyclic compound.'}
+COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(c(C=O)c4C1)CCC5)C3)CCC2,CI,0,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of 12-methyl-5,6,7,8-tetrahydro-4H-5,6,8-tetrahydro-4H-phenalen-1-one with acetic acid. It is a bridged compound, a member of tetralins, a cyclic ketone, an enone, an organic heteropentacyclic compound and an acetate ester. It derives from a 12-methyl-5,6,7,8,8-tetrahydro-4H-phenalen-1-one.'}"
+CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2,CI,0,"{'generated_text': 'The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a cyclic terpene ketone.'}"
+COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2,CI,0,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (5alpha)-3-(3-oxocyclopentyl)propanoic acid with methanol. It is a methyl ester and an organic heteropentacyclic compound.'}
+O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCC4)CCC3,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.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(OP(=O)(O)OCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N,CI,0,"{'generated_text': 'The molecule is a phospholipid that is the hexaanion of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is a phospholipid and a tetracarboxylic acid.'}"
+COc1cc2c3c(c1)nc(C)n3C(=O)CS2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic 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.'}"
+CC(c1ccccc1)n1c2ccccc2c2c(N)ncnc21,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 10,11-dihydro-5H-dibenzo[a,d]cycloheptene substituted by a 3-(1-methylbutyl)-1H-pyrazol-5-yl group at position 3. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antifungal agent. It is an azaspiro compound, a member of pyrazoles and a member of pyridines.'}"
+Cl.O=C1CCCC1CN1CCOCC1,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.'}
+CC1Cc2c(-c3cc(-c4cc(-c5c(O)cc(O)c6c5CC(C)NC6C)c5ccccc5c4O)c(O)c4ccccc34)c(O)cc(O)c2C(C)N1.O=C(O)C(F)(F)F,CM,1,"{'generated_text': 'The molecule is an organic heterohexacyclic compound and an organonitrogen heterocyclic compound that is 1,3-dihydro-2H,12H-pyrano[2,3-a]xanthene-11,12-dione substituted at position 5 by a hydroxy group and at positions 3, 4, 8 and 10 by 4-methylpiperidin-1-yl, methyl, hydroxy, 2-oxoethyl, fluorine and methyl groups, respectively. It has a role as a metabolite. It is an organofluorine compound, an organic heterohexacyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.'}"
+CC(C)N(CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(C)C.CS(=O)(=O)O,CI,0,"{'generated_text': 'The molecule is a methanesulfonate salt, a tertiary amine and a tetrahydropyridine. It has a role as a nicotinic acetylcholine receptor agonist. It contains a tetrahydropyridine.'}"
+CC(=O)C(N=Nc1nc2ccccc2[nH]1)C(C)=O,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 methyl group at position 2. It is a metabolite of the herbicide acetylazine. It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a member of acetamides and an aromatic ketone.'}"
+N#Cc1c(N2CCCC2)nsc1NCc1ccccc1,CI,0,{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the two carbonyl groups of hydrazine with the primary amino groups of two molecules of cyclohexylamine. 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 is a hydrazone and a nitrile. It derives from a hydrazine.'}
+O=C(CCc1ccccc1)n1cccc1CO,CI,0,{'generated_text': 'The molecule is a member of the class of pyrrolidines in which the hydrogen attached to the nitrogen atom is substituted by a 1-hydroxycyclohex-1-yl group. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyrrolidines and a primary alcohol.'}
+[N-]=[N+]=NCC1OCOC(CN=[N+]=[N-])C2OCCOCCOc3ccccc3OCCOCCOC12,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 member of furans and an organic hydroxy compound.'}"
+O=C1CCC2(c3ccc(Cl)cc3)SCCN12,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-chloroethyl)thio and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a member of monochlorobenzenes.'}"
+CCOC(=O)c1c(SC(=O)C=Cc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a thiazolidinone that is the ethyl ester of 1-[(1-methylpyrazol-4-yl)sulfanyl]-5-oxo-4,5-dihydro-1,3-thiazolidine-2-carboxylic acid. A prodrug for clopidogrel, it is used for the treatment of hypertension and heart failure. 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 thiazolidines, an enol ether, a biaryl, an ethyl ester and a member of pyrazoles.'}"
+CCN(CC)CCN(C(=Nc1ccccc1)N1CCCCC1)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 anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.'}"
+ClCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCl,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 2-chlorophenyl group and at position 6 by a methyl group. It has a role as a serotonergic agonist. It is a member of tetrazoles, a member of monochlorobenzenes and a member of phenylureas.'}"
+C[N+]([O-])(CCCl)CCCn1ccnc1[N+](=O)[O-].Cl,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 trivalent inorganic cation. It derives from a chloramphenicol.'}"
+COc1ccc(OC)c2c1ccc1c(C)c3ccccc3c(C)c12,CI,0,"{'generated_text': 'The molecule is a fatty acid ester that is methyl alaninate in which a hydrogen at position 9 is replaced by a methoxy group. It has a role as a plant metabolite. It is a fatty acid ester, a methoxynaphthalene and a member of octahydronaphthalenes. It derives from a methyl alaninate.'}"
+O=C1NC(=S)N(c2ccccc2)C1=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 sulfanylcarbonyl group. It has a role as a metabolite. It is a pyrimidone, a thiocarbonyl compound and a thiocarbonyl compound.'}"
+NS(=O)(=O)c1ccc(N2C(=O)C(=O)N(c3ccccc3)C2=S)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(methylsulfonyl)benzoyl]-2-oxoethyl substituents and the sulfonyl a 4-methyl-5-oxopyridin-2-yl substituent. It is a sulfonamide and a member of pyridones.'}
+COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3[N+](=O)[O-])C(=S)N2c2ccc(OC)cc2)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-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a C-nitro compound.'}"
+N=C1N(N=Cc2ccccn2)C(=Nc2ccccc2)C(=S)N1c1ccccc1,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 2,4-dihydro-1H-1,2,4-triazol-1-ylmethyl and pyrimidin-5-yl groups respectively. It is a member of thiadiazoles, a member of pyrimidines, a member of pyrimidines and a N-arylpiperazine.'}"
+COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3)C(=S)N2N=C=C2Sc3ccccc3N2C)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 (4-methoxyphenyl)sulfanyl and (1,3-benzothiazol-2-yl)methyl substituents at positions 4 and 5 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 thiazolidines, an aromatic ether, a member of benzenes and a thiazolidinone.'}"
+Cc1ccc(N=C2SC(=NN(C)C)SC2=Nc2ccc(C)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 N,N-dimethylaminocarbonyl, p-tert-butylphenyl, and (2-ethyl-6-methylpyrimidin-4-yl)sulfanediyl groups, respectively. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is used (generally as the hydrochloride or the hydrochloride hydrate) 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 pyrazoles, a tertiary amino compound, a carbamate ester and an organic sulfide. It is a conjugate base of a clobenpropit(2+).'}"
+Br.S=C=Nc1ccc(CSc2nc3ccccc3[nH]2)cc1,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.'}"
+C=CC1(c2ccc(Br)cc2)OCCCO1,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 6-bromo-2-(2-hydroxyethyl) group. It is a dioxolane, an organobromine compound and a member of bromobenzenes. It derives from a hydride of a 1,3-dioxolane.'}"
+CCOC=C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1,CI,0,"{'generated_text': 'The molecule is a benzoate ester that is methyl benzoate substituted by an ethoxy group at position 4. It is a benzoate ester, a sulfone and an ethyl ester.'}"
+CCn1c(=O)c2nc(SC)sc2n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazolidine that is 4,5-dihydro-1,3-thiazole-4-carboxamide which is substituted at position 2 by a methyl group and at position 5 by a 2-acetamidophenyl group. A prodrug for cloransulam, it is used for the treatment of hypertension and angina pectoris. It has a role as an antihypertensive agent, an anti-arrhythmia drug and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.'}"
+CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(-c2ccccc2)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.'}"
+O=C(NN=CC(F)(F)F)c1ccncc1,CI,0,"{'generated_text': 'The molecule is a hydrazone obtained by formal condensation of the carboxy group of 5-(trifluoromethyl)pyridin-2-one with hydrazine. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a hydrazone and a member of pyridazines.'}"
+COc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)C23C(=O)c2ccccc2C3=O)cc(OC)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 a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.'}"
+Cn1c(CCC2(C)Cc3ccccc3C(=O)O2)cc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a carboxy group at position 6, a methyl group at position 2 and an oxo group at position 3. It is a bridged compound, a cyclic terpene ketone, a dioxo monocarboxylic acid and an oxo monocarboxylic acid. It is a conjugate acid of a neoegalonate.'}"
+Cc1n2[nH]c(=N)sc2n[n+]1CC(=O)c1ccccc1.[Br-],CI,0,"{'generated_text': 'The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-dicyano-4-bora-3a,4a-diaza-s-indacene.'}"
+NN1C(c2ccccc2)=N[NH+]2C1=[S+][Fe-2]21[S-2][Fe-2]2([S+]=C3N(N)C(c4ccccc4)=N[NH+]32)[S-2]1,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.'}"
+c1ccc2sc(SSSSc3nc4ccccc4s3)nc2c1,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-1,2-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-dihydro-2H-1,2-benzothiazole-2-thiol.'}"
+CCOC(=O)NC(NCC(O)c1ccccc1)(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-(trifluoromethyl)pyridin-2-yl]carbamic acid. It is an ethyl ester and a member of pyridines.'}
+CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)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 butyl group. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a trifluoroacetamide and a member of butylamines. It derives from a paracetamol.'}
+CCOC(=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 member of the class of sulfamides that is sulfamide in which the amino hydrogens have been replaced by methyl and trifluoromethyl groups, while the sulfonyl hydrogen is replaced by a 1-ethoxy-3,3-difluorobenzoyl 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 TRPV channel modulator, a microtubule-destabilising agent, an acaricide and an agrochemical. It is a member of sulfamides, a member of triazoles, a benzenecarboxamide, an organofluorine compound, a secondary amino compound and an ether. It derives from a sulfamide.'}"
+CCCCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of butyric acid with the amino group of ethylamine. It has a role as a cholinergic drug and a provitamin. It is a monocarboxylic acid amide, an organofluorine compound and a member of acetamides. It derives from a butyric acid.'}"
+CC1CN=C(Nc2ccc(S(N)(=O)=O)cc2)S1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles carrying methyl, amino and sulfo substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an aryl sulfide.'}"
+C=C1CN=C(Nc2ccc(F)cc2F)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 2,4-difluorophenyl group, fluorine and a methyl group, respectively. It has a role as an antimetabolite. It is a member of pyrazoles, a member of pyridines and a fluorocarbon.'}"
+CCC1(COC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)COC1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-(trifluoromethyl)propanedioic acid with the amino group of morpholine. It is an organofluorine compound, a tertiary carboxamide and a monocarboxylic acid amide.'}"
+O=C(O)c1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 4-methyl-1,2,3,6-tetrahydropyridine which is substituted at positions 1, 4, and 6 by carbon, (2,2,2-trifluoroethoxy)methyl, and tert-butyl groups, respectively. It is a tetrahydropyridine, a tertiary amino compound, a methyl ester, a dicarboxylic acid amide and an organofluorine compound.'}"
+CCOC(=O)C(NC(=O)CC)(Nc1ccccc1OC)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a derivative of ethyl 4-(trifluoromethyl)aniline in which the hydrogen attached to the nitrogen is substituted by a 1-(methoxycarbonyl)-2-methylprop-1-en-1-yl group. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of (trifluoromethyl)benzenes and a derivative of ethyl 4-(trifluoromethyl)aniline.'}"
+O=C(O)c1cc(O)nc(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)cc(O)nc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH],CI,0,"{'generated_text': ""The molecule is an organic sodium salt that is the disodium salt of 5-[(4-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate.""}"
+Cc1ccc(C(=O)OCC2CCC(n3cc(N(C)C4CCCCC4)c(=O)[nH]c3=O)O2)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by oxo and 3,5-dihydro-1H-indol-3-yl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4,4-dimethylpiperidin-1-yl group. It is a potent, selective, reversible, and ATP-competitive inhibitor. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a pyrrolidinone, a member of piperidones, a tertiary amino compound, an enoate ester and a tertiary carboxamide.'}"
+CSc1ncnc2c1ncn2CCC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative in which the thioxanthene skeleton is substituted with a tert-butoxycarbonyl group at C-2 and with a 1-carboxyethyl group at N-9. It is a thioxanthene derivative, a tert-butyl ester, a methyl ester and a carbamate ester.'}"
+CC(=CCNc1nc(Cl)nc2nc[nH]c12)CO,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)amino group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organochlorine compound.'}"
+CN(C)c1cccc2c1C(=O)C=CC21CCc2ccc(N(C)C)c3c(N(C)C)ccc1c23,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one 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-lactam.'}"
+O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1,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 bromo group at position 6, a methyl group at position 7 and a methylidene 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 an organobromine compound, an organic heterotricyclic compound, a member of beta-carbolines and an olefinic compound. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).'}"
+CCOC(=O)C1=NN(c2ccccc2)C2=CC(C)=NN(C)C(=S)N21,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.'}"
+CCC1(CC)OC(C(O)CCc2ccccc2O)C(C(O)CCc2ccccc2O)O1,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 2-hydroxypropan-2-yl group at position 2 and a 4-hydroxyphenyl group at position 1. It is a cyclic ketone, a secondary alcohol, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+CC(CN(C)C)OCCn1c2c(c3ccccc31)CCCC2,CI,0,"{'generated_text': 'The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl 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 dibenzoazepine and a tertiary amino compound. It derives from an imipramine.'}"
+CCCC1(CCC)c2cc(C=NO)ccc2-c2ccc(-c3ccc(C(C)(C)C)cc3)cc21,CI,0,"{'generated_text': 'The molecule is a 1-(4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl](methyl)aminoethyl)ene that is the (R)-enantiomer of eberconazole. It is a conjugate base of a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole.'}"
+CCc1ccc2oc(-c3cc(O)c(-c4nc5cc(CC)ccc5o4)cc3O)nc2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a cyclohexyl group at position 2 and a 2,2-dimethyl-1,3-benzodioxol-5-yl group at position 5. It is a member of oxolanes and a member of benzodioxoles.'}"
+Cn1c(=O)c(Br)c(C=O)n(CCO[N+](=O)[O-])c1=O,CI,0,"{'generated_text': 'The molecule is an N-nitro compound that is nitrile in which one of the methyl hydrogens is replaced by a 2-bromo-3-methoxy-4-nitrobenzoyl group. 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 nitrobenzenes, a N-acylpiperidine, a C-nitro compound, an organobromine compound, a member of bromobenzenes and an aromatic ketone.'}"
+CC(C)SC(NC(=O)C1C(C)(C)CCC1(C)C)C(=O)O,CI,0,"{'generated_text': 'The molecule is a thiocarboxylic acid that is thiocarboxylic acid which is substituted by a tert-butyl group at position 2 and by a 2-carboxy-2-methylpropyl group at position 5. It is a thiocarboxylic acid, a monocarboxylic acid and a thiocarboxylic acid.'}"
+CC(NC(=O)C(C)(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O,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 carbamate ester.'}"
+CC(C)(C)OC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tetrahydrofuryl ester, a methyl ester, a carbamate ester and an organic heterobicyclic compound. It derives from a tetrahydrofurfuryl alcohol.'}"
+COC(=O)C1(NC(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-(trimethylammonio)propanoic 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(OC(C)=O)C(OC(C)=O)C1OCC2CC(C1OC(C)=O)N(Cc1ccccc1)O2,CI,0,"{'generated_text': 'The molecule is a cyclic acetal that is the cyclic anhydride of 2-(3,5-dimethylphenoxy)acetic acid. It is a cyclic acetal, an acetate ester, a member of cyclopropanes and an oxacycle. It derives from a 2-(3,5-dimethylphenoxy)acetic acid.'}"
+COCC1c2cc(O)c(OCc3ccccc3)cc2OC1c1ccc(OC)cc1,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 5, a 1,3-benzodioxol-5-yl group at position 2 and a 3-phenylpropanoyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a monomethoxybenzene.'}"
+COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21C,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-phenoxypropyl 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.'}"
+c1nncn1C12C3C4C5C3C1C5C42,CI,0,"{'generated_text': 'The molecule is an azabicycloalkane that is 3-azabicyclo[2.2.1]heptan-7-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 3. It is a beta-lactam, an azabicycloalkane, an azabicycloalkane and a bridged compound.'}"
+CC(C)(C)COC(=O)C(C)(C)NC(=O)C(CC(=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-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(trimethylammonio)propanoate. It is a carbamate ester, a valine derivative, a carboxamide and a tertiary carboxamide.'}"
+COc1ccc(C(C)NNC(=O)c2ccncc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(2-aminoethyl)-1-phenylpropan-1-amine. It has a role as an antidepressant, a sedative and a serotonergic agonist. It is a member of benzamides and a member of pyridines.'}"
+CNC(=O)OCc1cc(C(=O)NCCCNCCCNC(=O)c2ccc([N+](=O)[O-])c(COC(=O)NC)c2)ccc1[N+](=O)[O-].Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining procaine with four molar equivalents of hydrochloric acid. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It contains a procaine(4+).'}"
+CCOP(=O)(OCC)C(C#N)=Cc1ccc(-c2ccc(F)cc2F)o1,CI,0,"{'generated_text': 'The molecule is a phosphoethanolamine that is ethanolamine having a pivaloyl group attached to the phosphoethanolamine nitrogen. It has a role as a vasodilator agent and an antihypertensive agent. It is a member of cyclopropanes, an organofluorine compound, a secondary alcohol and a phosphoethanolamine. It derives from an ethanolamine.'}"
+Oc1nc2ccc(C(F)(F)F)cc2nc1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a trifluoromethyl group at position 4 and a cyclohexyloxymethyl group at position 2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of morpholines, an organofluorine compound and a secondary alcohol.'}"
+CC1(CF)SCc2nc3ccccc3n21,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogen attached to the sulfur is replaced by a 2-(difluoromethyl)-1-methylpiperidin-4-yl 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 a member of thioxanthenes, an organofluorine compound and an olefinic compound.'}"
+O=c1c2c3c(sc2nc2n1N=C(c1ccc(Br)cc1)CS2)CCCC3,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 5-bromo-1H-indol-3-yl group. It is a pyrazoloquinoline and an organobromine compound.'}"
+COc1cc2c3c(c1)nnn3C(=O)C(c1ccccc1)S2,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 4-methoxyphenyl and thioxo groups respectively. It is a triazolobenzothiazole and a monomethoxybenzene.'}"
+COc1cc(NC=O)c2c(c1)SC(C)C(=O)N2,CM,1,"{'generated_text': 'The molecule is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and oxo groups, respectively. It derives from a uracil.'}"
+CC(=O)N1c2ccccc2C2=NN=C(N(C)C)SC21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-acetamido-4-(dimethylamino)phenyl group at position 1. It is a member of pyrazoles, a member of acetamides and a tertiary amino compound.'}"
+CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCn4ccc(CO)c4CO)cn3C)cn2C)cn1C,CI,0,"{'generated_text': 'The molecule is an amino acid amide obtained by formal condensation of the carboxy group of 2-(2,4-diaminoanilino)-5-(hydroxymethyl)-4-[4-(dimethylamino)cyclohexyl]-1,3-oxazole-4-carboxylic acid with the amino group of ethylamine. It is a member of 1,3-oxazoles, a N-alkylpiperazine, a cyclic ketone and an amino acid amide.'}"
+CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-oxopropyl group at position 8, a 2-oxopropyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.'}"
+CC(=O)Oc1ccc2cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)oc2c1,CI,0,{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of acetic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}
+CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1,CI,0,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of veratrone with acetic acid. It is a member of p-quinones, an acetate ester and a monoterpenoid. It derives from a veratrone.'}"
+CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of psoralens that is psoralen substituted by a hydroxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.'}"
+CC(=O)Oc1ccccc1-c1cc2ccccc2oc1=O,CI,0,{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of veratrone with acetic acid. It has a role as a plant metabolite. It is an acetate ester and a member of p-quinones. It derives from a veratrone.'}
+COc1ccc2c(c1)OCC1c3cc(NS(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c3OC21,CM,1,"{'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-(morpholin-4-yl)propoxy group at position 5. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a member of morpholines and an aromatic ether.'}"
+CCCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21,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 4 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of thioxanthenes and a benzene.'}"
+O=C(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1C(=O)O.[NaH],CA,1,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).'}
+Cc1cc(=O)oc2c(CNC(C(=O)O)C(C)O)c(O)ccc12,CI,0,{'generated_text': 'The molecule is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.'}
+CSCCC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,CI,0,"{'generated_text': 'The molecule is a thiochromane that is 3,4-dihydro-2H-1-benzopyran 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 methylsulfanediyl group, and the hydrogen attached to the nitrogen is replaced by a 1-carboxyethyl group. It is an organic sulfide, a monocarboxylic acid, a secondary amino compound, a thiochromane and a member of benzoic acids.'}"
+CC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,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 secondary alcohol.'}"
+COc1ccc2nc3cc(Cl)ccc3c(NCCNCCCNC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2c1,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(2-chloro-4-methoxyphenyl)-5-(9-methoxynaphthalen-1-yl)-1,3-dihydro-2H-benzimidazol-2-one with the amino group of 1-[2-(benzhydryloxy)ethyl]indol-6-amine It has a role as a xenobiotic, an environmental contaminant, a xenobiotic and an antifungal agent. It is a member of benzamides, an aromatic ether, a member of morpholines, a member of indoles, a member of piperidines, a tertiary amino compound and a member of monochlorobenzenes.'}"
+Cn1c(=O)c2nc(N=Nn3ccc4ccccc43)[nH]c2n(C)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine 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 dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic amine.'}"
+COc1cc(C2c3cc4c(c(O)c3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is isolated from Streptomyces sp. A54238. It exhibits antifungal activity against the Candida species. It has a role as a metabolite, an antifungal agent and an antimicrobial agent. It is an organic heterotetracyclic compound, a member of phenols, an aromatic ether, a gamma-lactam, a cyclic ketone, an enol, an enone and a cyclic ether.'}"
+CC(=O)NCCc1c[nH]c2ccc(Cl)cc12,CI,0,{'generated_text': 'The molecule is the acetyl derivative of ethylamine. It has a role as a human metabolite. It is a member of acetamides and an organochlorine compound. It derives from an ethylamine.'}
+Cc1cc(N=C2C=C(O)C(=O)c3ccccc32)no1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a hydroxy group at position 2 and a methyl group at position 4. It has a role as a metabolite. It is a member of oxolanes, a member of phenols and an aromatic ketone. It derives from a hydride of an oxolane.'}"
+Cc1oncc1N=C1C=C(O)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a pyridazinone that is 1-(2-hydroxyethyl)pyridazin-3(2H)-one substituted by a 4,5-dihydro-1H-pyrrol-2-yl group at position 5. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a pyridazinone, a member of pyrroles, a ring assembly and an organic heterobicyclic compound.'}"
+Cc1ccc(S(=O)(=O)OC2=CC(=Nc3onc(C)c3C)c3ccccc3C2=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 at the 2 and 5-pro-S positions by cyclohexyl and methyl groups, respectively. It is a sulfone, a member of 1,3-oxazoles and a cyclic ketone.'}"
+CC(CN(C)C)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CI,0,"{'generated_text': 'The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a (Z)-(2-methyl-1-azoniabicyclo[2.2.2]oct-1-yl)amino group at position 4. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is used (generally as the monoamine salt) 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 tetrahydropyridines, a C-nitro compound, a secondary amino compound and an organic heterobicyclic compound. It is a conjugate base of a cilastat(1+).'}"
+CC(C)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,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 (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a secondary amino compound and an aromatic primary alcohol.'}"
+CCCCCCNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CI,0,"{'generated_text': 'The molecule is a cationic sphingoid that is the conjugate acid of hyodeoxycysteine, obtained by protonation of the primary amino function. It is a conjugate acid of a hyodeoxycysteine.'}"
+O=[N+]([O-])c1cccc2nc3ccccc3c(NCCNCCO)c12,CI,0,{'generated_text': 'The molecule is a nitroarene that is fluorene substituted by a 2-hydroxyethyl group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.'}
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCN(CCO)CCO)c2c1,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 2-hydroxyethyl group at position 3, a hydroxymethyl group at position 7, a methoxy group at position 9 and a methyl group at position 1. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism resulting in the finding of apoptosis. It has a role as an opioid analgesic, a human metabolite and a mouse metabolite. It is a member of phenols, a pyrroloindole, a C-nitro compound and an aromatic ether.'}"
+CCCCCCNCCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12,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 octyl, nitro, and methoxy groups, respectively. It has a role as an antimalarial. It is a member of quinolines, a C-nitro compound, an aromatic ether and a tertiary amino compound.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCNCCO)c2c1,CI,0,"{'generated_text': 'The molecule is a pyrroloindole that is 1,2,3,4-tetrahydro-5H-pyrrolo[2,3-b]indole which is substituted at positions 2, 4, and 5 by hydroxy, ethylamino, and nitro groups, respectively. It is 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 pyrroloindole, a tertiary amino compound, a primary alcohol and an organic hydroxy compound.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCNCCN(C)C)c2c1,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.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCCO)c2c1,CI,0,{'generated_text': 'The molecule is a nitroarene that is fluorene substituted by a 2-hydroxyethyl group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.'}
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NC(C)CN(C)C)c2c1,CI,0,"{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of 3,4-dimethylpiperazine. It is a tertiary amine oxide and a C-nitro compound. It derives from a piperazine.'}"
+COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCCCCC(=O)O)c2c1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-nitro-8-oxo-5,10-dihydroacridin-9-yl acid with the amino group of 2,6-diaminobenzoic acid. It has a role as a hapten. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a member of acridines. It derives from a 5-nitro-8-oxo-5,10-dihydroacridin-9-yl acid.'}"
+CNCCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12,CI,0,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-nitropropyl group a the N atom. It is a member of morpholines and a C-nitro compound. It derives from a morpholine.'}
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCCCN(C)C)c2c1,CI,0,{'generated_text': 'The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of a tertiary amine oxide. It derives from a hydride of a nicotine.'}
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCO)c2c1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-5H-pyrrolo[2,3-b]quinoline bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 5 and 8 respectively. It has a role as a vitamin B1 antagonist. It is a pyrroloquinoline, a tertiary amino compound, an aromatic ether, a primary alcohol and a tertiary alpha-hydroxy ketone.'}"
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCN(CCO)CCO)c2c1,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 by a 2-hydroxyethyl group at position 4 and by a [2-(2-hydroxyethyl)piperazin-1-yl]methyl group at position 8. It is a pyrroloquinoline, a N-alkylpiperazine, a N-arylpiperazine and a tertiary amino compound.'}"
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCN(C)C)c2c1,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.'}"
+c1ccc(C2=NOC3(c4ccccc4)CC(c4cccs4)Sc4ccccc4N23)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trisubstituted naphthalene group at the 2-position and a 3-(1,3-benzothiazol-2-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, a N-alkylpyrrolidine, a member of benzenes and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}"
+CCCCNC(=S)NN=Cc1cccc(C)n1,CI,0,{'generated_text': 'The molecule is a monothiocarbamic ester that is ethyl(methyl)carbamate in which the nitrogen has been substituted by a (2-butyl-1-thienyl) group. It is a metabolite of the herbicide ethyl. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes and a monothiocarbamic ester.'}
+CS(=O)(=O)Nc1ccc2ccccc2c1,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. It is a member of piperidines, a sulfonamide and a sulfonamide.'}"
+O=C1C2C=CC1C1C(=O)OC(=O)C21,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.'}
+Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl,CM,1,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3,4-tetrahydroisoquinoline which is substituted at positions 2, 3, and 6 by tetrahydroisoquinolin-4-yl, p-chlorophenyl, and trifluoromethyl 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 thiadiazoles, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a sulfone and a thiadiazole antifungal agent.'}"
+O=C1OC2C(I)C3C4CCC3C2C14,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-iodophenol with the hydroxy groups of 1,3-dioxolane-5-carboxylic acid. It is an iodophenol, a cyclic acetal and a member of p-quinones. It is a conjugate acid of a 1,3-dioxolane-5-carboxylate.'}"
+COC(=O)C1(SC)C2CCC3C2CCC31,CI,0,{'generated_text': 'The molecule is a methyl ester derived from cyclodopa. It has a role as a metabolite. It is a methyl ester and a member of cyclodopanes. It derives from a cyclodopa.'}
+O=C1CCCCc2cccc(O)c21,CI,0,{'generated_text': 'The molecule is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene.'}
+CCCCON1CC(O)C(O)C(O)C1,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 2-butyl-1,3-oxazol-4-yl group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of furans, an ether and a cyclic ketone.'}"
+COc1ccc(C=C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of isoquinolines that is 8-methoxy-2-methyl-1,2,3,4,6,7,8,8a-octahydroisoquinoline substituted at position 1 by a 3-(2-methoxyphenyl)prop-1-en-1-yl group and at position 8 by a 2,3-dimethoxyphenyl group. It is a potent and selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of isoquinolines, an aromatic ether and a member of benzamides.'}"
+Cl.O=C(NCCCN1CCN(CCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)c1cc(-c2ccccc2)nc2ccccc12,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.'}
+COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(Br)c(=O)[nH]c2=O)CC1O,CI,0,"{'generated_text': 'The molecule is a phosphonic ester that is the methyl ester of (1R,2R)-N-(1,2-dihydroxy-6-oxo-1,2-dihydropyrimidin-4-yl)-2-(methoxyimino)acetic acid. It is a phosphonic ester, a member of pyrimidines and an organobromine compound. It derives from a (1R,2R)-N-(1,2-dihydroxy-6-oxo-1,2-dihydropyrimidin-4-yl)-2-(methoxyimino)acetic acid.'}"
+BC(=O)NC(CC(C)C)C(=O)NCC(=O)NC1c2ccsc2C(=O)C1O.CN(C)C,CI,0,"{'generated_text': 'The molecule is an organoammonium salt obtained by combining penicillanic acid and dimethylamine. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent. It contains a penicillanic acid.'}"
+Cc1nc2c(-c3ccccc3)[nH]c(C)c2c(=O)o1,CI,0,"{'generated_text': 'The molecule is a monoterpenoid that is 6,6-dihydro-4H-cyclohexa[1,2-b]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite. It is a monoterpenoid, a cyclic ketone and an organic heterobicyclic compound.'}"
+Cc1nc2sc(C)c(C)c2c(=O)o1,CI,0,"{'generated_text': 'The molecule is a monoterpenoid that is 6,7-dihydro-4H-thieno[2,3-b]thiopyran substituted by an oxo group at position 6. It has a role as a plant metabolite. It is a monoterpenoid, a thiophene and a cyclic ketone.'}"
+CC(C)(C)OC(=O)N1CCc2[nH][nH]c(=O)c2C1,CI,0,"{'generated_text': 'The molecule is the acetate ester of ethyl 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid. It is a member of pyridines, an acetate ester, a hydroxypyridine and a tertiary carboxamide.'}"
+O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 3,4-dihydro-2H-pyrrole substituted by a 2-chlorophenyl group at position 1 and a 3,4-dimethylphenyl group at position 3. It is a member of monochlorobenzenes, a member of pyrroles and a tertiary amino compound.'}"
+Oc1cc(-c2ccccc2)cn2c1nc1ccccc12,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 fulvenes.'}
+Cc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1,CI,0,"{'generated_text': 'The molecule is a quinolizidine alkaloid that is 4,5,6,6a-tetradehydroquinoline substituted by geminal methyl groups at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a quinolizidine alkaloid and a member of phenols.'}"
+Oc1cc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12,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 cyclohexyl 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 and a tertiary amino compound.'}"
+COc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1,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 in which position 5 is substituted by an ethoxy group. It is an aromatic ether, a cyclic ketone, an organic heterotetracyclic compound and a bridged compound.'}"
+O=[N+]([O-])c1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1,CI,0,"{'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'.""}"
+Cc1c(-c2ccccc2)cc(O)c2nc3ccccc3n12,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a p-menthane.'}
+COc1cc(-c2ccccc2)cn2c1nc1ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and morpholine. The parent of the class of morpholines. It is a mancude organic heterobicyclic parent, a member of morpholines, an azaarene and an ortho-fused heteroarene.'}"
+Cc1nc(-c2ccccc2)cn2c1nc1ccccc12,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 fulvenes.'}
+Cc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1,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 2, a methylidene group at position 6 and a cyclohexyl 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 and a member of cyclohexanones.'}"
+Cc1nc(-c2ccc(Cl)cc2)cn2c1nc1ccccc12,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1H-pyrrole substituted by a methyl group at position 1 and a 3-chloro-4-methylphenyl 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 pyrroles, a member of monochlorobenzenes and an olefinic compound.'}"
+COc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)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.'}"
+Cc1nc(-c2ccc([N+](=O)[O-])cc2)cn2c1nc1ccccc12,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 2 and 4 by tetrahydro-2H-pyran-4-yl and (m-nitrophenyl)methyl groups, respectively. It is a member of pyrazoles, a C-nitro compound and an organic cation.'}"
+Cc1n[nH]c(=O)n1N=Cc1cccnc1,CI,0,"{'generated_text': 'The molecule is an imidazolidine that is hydantoin substituted at position 1 by a [(5-cyclopropyl-1H-imidazol-2-yl)imino]methyl group. It has a role as an antiinfective agent, an antibacterial drug and a metabolite. It is a member of imidazolidines, a hydrazone and an imidazolidine. It derives from a hydantoin.'}"
+Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(N(C)O[Si](C)(C)C(C)(C)C)C2[Se]c2ccccc2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is an organoselenium compound obtained by formal condensation of the carboxy group of hexamethylselenol with the hydroxy group of selenol. It has a role as a plant metabolite. It is an organoselenium compound, an organic heterobicyclic compound and a cyclic hemiketal. It derives from a hexamethylselenol.'}"
+CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CC(C)N1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.'}"
+CN1CCN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)cc43)nc2)CC1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a 5-methyl-7-(difluoromethyl)-1H-pyrazol-5-yl group, while the other is substituted with a 3-(dimethylamino)propyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic ketone, a member of piperazines, a member of pyrazoles, a member of pyrazoles, a monocarboxylic acid and a member of oxanes.'}"
+CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)CC(C)N1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional tert-butyl and 1-hydroxyethyl substituents at positions 7 and 8 respectively. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a member of pyrroles, a dicarboxylic acid, an organofluorine compound and a tertiary amino compound.'}"
+CC(C)N(c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(N2CCN(C)CC2)cn1)C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 6-chloro-5-(dimethylamino)indole in which the amide hydrogen is replaced by a 4-fluoro-5-[2-(dimethylamino)ethyl]-1H-indol-3-yl group. It is a member of indoles, a tertiary amino compound, a monocarboxylic acid, an organofluorine compound and a tertiary amino compound.'}"
+Cl.NC1CCCCC1NCCNC1CCCCC1N,CI,0,"{'generated_text': 'The molecule is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).'}"
+COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-benzo[b]carbazole which is substituted at position 1 by a 3-bromo-4-methoxyphenyl group and at position 6 by a methoxy group. It is an organic heterobicyclic compound, an organobromine compound, a member of phenols and a secondary amino compound.'}"
+CC[N+]1(CC)CCN[Co-4]123([O+]=C1C=CC=CC=C1[OH+]2)[O+]=C1C=CC=CC=C1[OH+]3.[O-][Cl+3]([O-])([O-])O,CI,0,{'generated_text': 'The molecule is the organic chloride salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+).'}
+CCOC(=O)CCC(=NNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a carboxylic ester that is the monoethyl ester of 4-chloro-2-(nitrooxy)butanol. It is an ethyl ester, a member of monochlorobenzenes and a carboxylic ester.'}"
+O=S(=O)(Cc1nc2ccccc2s1)c1nc2ccccc2s1,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=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1=O.[KH],CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining equimolar amounts of cyclohexadione and hydrochloric acid. It has a role as a muscarinic antagonist and a serotonergic antagonist. It contains a cyclohexadione(1+).'}
+CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)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 the amino group of ethyl N-(trifluoromethyl)benzenesulfonamide. It is a sulfonamide, a carbamate ester and a tertiary carboxamide. It derives from a flucarbazone.'}"
+CCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F,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-methylpropanoyl)nitrilo group at position 3, and by a (2-methylpropanoyl)oxy 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 sulfone, a secondary amino compound, a tertiary amino compound, a diol and an ethyl ester.'}"
+CCCC(=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 member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-(trifluoromethyl)propyl group. An insecticide 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, a nematicide and an agrochemical. It is a member of sulfamides, a member of (trifluoromethyl)benzenes and a sulfamide fungicide. It derives from a uracil.'}"
+Cc1n[nH]c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is an imidazolidine-2,4-dione, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic. It derives from a semicarbazide.'}"
+O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.'}"
+O=C(OCC1OC2OC(c3ccccc3)(n3ccc4c([N+](=O)[O-])ccnc43)OC2C1OC(=O)c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a cyclohexyloxy group at position 1, a hydroxy group at position 10, a methoxy group at position 7 and a phenyl group at position 1. It is isolated from the fresh water red tide Peridinium bipes and acts as a platelet aggregation inhibitor. It has a role as a metabolite and a platelet aggregation inhibitor. It is a member of beta-carbolines, an aromatic ether, a member of cyclohexanols, a C-nitro compound, a polycyclic cage and a cyclopropanecarboxylate ester.'}"
+COc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a cyclic tetrapyrrole anion that is the conjuagte base of 8-cyclosiloxane-1,2,3,4,4a,5,6,7,8-octahydropyrrolo[2,3-b]indole, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a cyclic tetrapyrrole anion, a cyclic ketal and a gamma-lactam. It is a conjugate base of an 8-cyclosiloxane-1,2,3,4,4a,5,6,7,8,8-hexahydropyrrolo[2,3-b]indole.'}"
+O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C(O)C(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH],CA,1,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).'}
+CC(=O)Nc1ccc(C2SCc3nc4ccccc4n32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a N-acetyl-beta-D-xylo group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a member of phenothiazines and a N-acetyl-beta-D-xylo compound.'}"
+CC(=O)Oc1ccc(C2SCc3nc4ccccc4n32)cc1,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is the N-acetyl derivative of thieno[2,3-d]pyrimidine. 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 antifungal agrochemical. It is a thienopyrimidine, an acetate ester, a thienopyrimidine fungicide and a thienopyrimidine fungicide.'}"
+Fc1cccc(F)c1C1SCc2nc3cc(Cl)ccc3n21,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.'}"
+O=[N+]([O-])c1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1,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-fluorophenyl and methyl groups, respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of benzimidazoles, a member of fluorobenzenes and a member of monofluorobenzenes.'}"
+Fc1cccc(F)c1C1SCc2nc3cc(Cl)c(Cl)cc3n21,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, the methylene hydrogen of which is replaced by a trifluoromethyl group. It has a role as a fungicide. It is a thienopyridine, a member of monochlorobenzenes and an organofluorine compound.'}"
+Fc1cccc(F)c1C1SCc2nc3ccc(Cl)cc3n21,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-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.'}"
+CNC(=O)OCc1cnc([N+](=O)[O-])n1C,CI,0,{'generated_text': 'The molecule is a C-nitro compound that is urea in which a single hydrogen is replaced by a nitro group. It is a C-nitro compound and a carbamate ester.'}
+Cc1cn(C2CC(CO)C2O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of tetrahydrosarcinapterin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tetrahydrosarcinapterin.'}"
+CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(O)C21CO1,CI,0,"{'generated_text': 'The molecule is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from an egonol. It derives from a hydride of a 1-benzofuran.'}"
+CN(C)Cc1cc(C=O)cc(CN(C)C)c1O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is propan-1,2-diamine which is substituted at positions 3 and 6 by hydroxy groups and at position 4 by a methyl group. It is a tertiary amino compound and a secondary alcohol. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopropan-1-aminium.'}"
+Sc1ncc2[nH]nnc2n1,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.'}"
+O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2CCCCCl,CI,0,"{'generated_text': 'The molecule is an organic cation that is phenothiazin-5-ium substituted by a chloro group at position 7 and a piperidin-1-ylsulfanyl group at position 3. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, an organochlorine compound, a sulfonamide and an organic cation.'}"
+CC(CC12CCC3(OO1)C(C)(C)CCCC3(C)O2)OC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is an acetate ester of alpha-pinene. It has a role as a fragrance, a metabolite and an insect attractant. It derives from an alpha-pinene.'}"
+COC(=O)c1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 6H-pyrrolo[1,2-b]pyridine which is substituted at positions 2, 3, and 6 by m-(trifluoromethyl)phenyl, methyl, and methoxy groups, respectively. A fungicide used to control powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a pyrrolopyridine, a methyl ester, a member of (trifluoromethyl)benzenes, an enol ether, an enone, an aromatic ketone and a tertiary amino compound.'}"
+CCOC(=O)c1nc2ccccc2nc1NCc1cc(OC)c(OC)c(OC)c1,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-(2-oxotetrahydrofuran-3-yl)ethyl group. It is an ether, a member of benzimidazoles, a carbamate ester, an aromatic ether and a substituted aniline.'}"
+COc1cc(CNc2nc3ccccc3nc2-c2cccs2)cc(OC)c1OC,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.'}"
+COc1cc(CNc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid. It has a role as a non-steroidal anti-inflammatory drug and an anti-asthmatic drug. It derives from an acetic acid.'}
+COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1OC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,2,4-triazol-1-yl group. It has a role as a metabolite. It is a member of triazoles, a monocarboxylic acid and a member of tetrazoles. It derives from an acetic acid.'}"
+COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1,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 monochlorobenzenes, a tertiary amino compound and an organic methyl compound. It derives from a ticlopidine.'}"
+C=CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by a 2-(1H-indol-3-yl)ethyl group at position 2 and a 4-(methylamino)phenyl group at position 5. It is a member of oxolanes, an enol, a monocarboxylic acid amide and an olefinic compound.'}"
+O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccccc2oc1=O,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 phenols, an olefinic compound and a tertiary amino compound. It derives from a ticlopidine.'}"
+O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O,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-nitrophenyl 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 phenols, a nitrofuran antibiotic, a thienopyridine, a C-nitro compound and a tertiary amino compound.'}"
+Cc1ccc2oc(=O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2c1,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 and at position 4 by a 5,6-dimethyl-1,3-oxazol-2-yl group. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an antifungal drug, an ergosterol biosynthesis inhibitor and an orphan drug. It is a pyrazoloquinoline, a member of naphthalenes, a cyclic ketone, a tertiary amino compound and a naphthalenecarboxamide.'}"
+O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Cl)ccc2oc1=O,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.'}"
+O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Br)cc(Br)c2oc1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dibromophenyl 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.'}"
+CCN(CC)c1ccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2c1,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 cyclohexyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.'}"
+O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccc(O)cc2oc1=O,CI,0,"{'generated_text': 'The molecule is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.'}"
+CCCCCCc1cc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2cc1O,CI,0,"{'generated_text': ""The molecule is a pyranoindolizinoquinoline that is hexahydropyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 4 and by a pentyl group at position 5. It is a potent inhibitor of Src-CoA reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a ring assembly.""}"
+O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1C2,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, 3 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 and an organic cyclic compound.'}"
+O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCCC2,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 bacterial metabolite. It is a member of pyrrolizines, a cyclic ketone and an oxo steroid.'}"
+O=c1ccn2n1Cc1ccccc1C2,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.'}"
+Nc1ncnc2c1ncn2C(Cl)=C(Cl)Cl,CI,0,{'generated_text': 'The molecule is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine.'}
+CCOC(=O)C(C(=S)NCc1ccccc1)=C(N)N1CCCC1,CI,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-ethyl-6-(1-methylpyrrolidin-2-yl)-1,3-thiazole-4-carboxylic acid with the amino group of ethylamine. It is an aromatic amide, an ethyl ester, a member of pyrrolidines and a member of thiophenes.'}"
+Cn1cnc(N2CCCC2)c(C#N)c1=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,2,4-triazol-1-yl group. 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 triazoles, a nitrile and a member of triazoles. It derives from a cyanamide.'}"
+Cn1cnc(N2CCCC2)c(C#N)c1=S,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-methylpyridin-2-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 2-chloropyridine and a cyanamide.'}"
+CCOC(=O)c1c(N2CCCC2)ncn(C)c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by an ethoxycarbonyl group. 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 and a peripheral nervous system drug. It is a member of pyrazoles and a carboxylic ester. It derives from an antipyrine.'}"
+N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 2,3,4,5-tetrahydro-1H-cyclopropa[e]azepine which is substituted by a cyclohexyl group at position 1 and by a methyl group and a nitrilo group at position 3. It is a cyclic ketone, a nitrile, an organochlorine compound and a tertiary amino compound.'}"
+N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=S,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a (2-thienyl)ethyl group at the 1-position as well as N-phenylpropanamido- and methyl substituents at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, a tertiary amino compound and an olefinic compound. It is a conjugate base of a thienidine(1+).'}"
+O=C(NCc1ccccc1Cl)c1c(O)nc2ccccc2c1O,CI,0,"{'generated_text': 'The molecule is a 1,3-oxazole having a hydroxy substituent at the 2-position and a 2-chlorophenyl group at the 5-position. It is a member of 1,3-oxazoles and a monohydroxybenzene. It derives from a hydride of a 1,3-oxazole.'}"
+O=C(NCCN1CCOCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1,CI,0,"{'generated_text': 'The molecule is a thienopyridine that is ticlopidine which carries a methyl group at position 1 and a quinolin-3-yl group at position 4. It is a thienopyridine, a member of quinolines, a tertiary amino compound, an aromatic amine and a secondary amino compound. It derives from a ticlopidine.'}"
+O=C(NCCN1CCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1,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 cyclohexyl group, while the hydrogen at position 6 is replaced by a p-(aminomethyl)phenyl group. A histamine H1 antagonist, it is used as the hydrochloride salt in the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a H1-receptor antagonist. It is a thiochromane, a tertiary amino compound, a primary amino compound and a member of cyclohexanols.'}"
+O=c1nc2ccc3sc4ccccc4c(=O)c3n2c(=O)[nH]1,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-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.'}"
+Oc1ccc([I+]c2ccccc2)cc1O.[Br-],CI,0,{'generated_text': 'The molecule is an organic bromide salt that containing equal numbers of bromide ions and one iodide dication. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a bromide salt and an organic bromide salt. It contains a bromide.'}
+COCCN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-(piperidin-1-yl)pyridine in which the thienopyridine moiety has been substituted at positions 3 and 5 by morpholin-4-yl and methoxy 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 piperidines, a tertiary amino compound and a thienopyridine.'}"
+COCCN(C(=O)c1ccccc1)C1CCC2(SCCS2)c2[nH]c3ccccc3c21,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 3-(2-thienyl)-1-(2-piperidinyl)propane-1,2-diol with the carboxy group of 2-(2-thienyl)ethylamine. It is a member of piperidines, a tertiary amino compound, a monocarboxylic acid amide and a member of thiophenes.'}"
+COC(CN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a methoxy group at position 3, a methyl group at position 2 and a 3-(2-methoxyethyl)-1-methylpyrrolidin-1-yl group at position 4. It has a role as a metabolite. It is an aromatic ether, a member of pyrrolidines and a member of thianthrenes.'}"
+COCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21,CI,0,"{'generated_text': 'The molecule is a member of the class of dibenzothiophenes that is the 5-(2-methoxyethyl) derivative of dibenzothiophene. It has a role as a muscarinic antagonist and a serotonergic antagonist. It is a member of dibenzothiophenes, a tertiary amino compound and an aromatic ether. It derives from a dibenzothiophene.'}"
+COc1cc(C(=O)OC2C(OC)OC3COC(c4ccccc4)OC3C2OC(=O)c2cc(OC)c(OC)c(OC)c2)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.'}"
+O=S1(=O)c2ccccc2C(Nc2ccccc2)N1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfone that is 1,3-dihydro-2H-1,4-benzothiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by phenyl and methyl groups, respectively. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a benzothiazepine, a sulfone and a member of benzenes.'}"
+O=c1[nH]c2nccn2c2c1SCCN2,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}"
+I.OCCN(N=Cc1ccc2ccccc2c1)C1=NCCN1,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 benzyl and cyclopropyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic ether, a member of imidazolines and a member of cyclopropanes.'}"
+CC(C=NN(C)C1=NCCCCN1)=NN(C)C1=NCCCCN1.I,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridazines that is pyridazine in which all four hydrogens have been replaced by methyl groups. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an apoptosis inducer, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent, an antiviral agent and an EC 2.7.1.105 (6-phosphoribosylformylglycinamidine synthase) inhibitor. It is a member of pyridazines and an organoiodine compound.'}"
+Nc1nc(Cl)cc(NC2(CO)CCC2)n1,CI,0,"{'generated_text': 'The molecule is a diamine that is 1,4-phenylenediamine substituted at position 2 by a 2-hydroxyethyl group. It has a role as a dye. It is a diamine and a member of 1,4-phenylenediamines. It derives from a 1,4-phenylenediamine. It is a conjugate base of a 2-(4-hydroxyphenyl)ethane-1,2-diamine(1+).'}"
+CC(C)(CO)CNc1cc(Cl)nc(N)n1,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 hydroxy group, while the other is substituted by a 3-chloro-4-methyl-1,2,3,4-tetrahydropyrimidin-1-yl group. 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 pyrimidines, a member of monochlorobenzenes, a tertiary amino compound and a member of guanidines.'}"
+CC(C)(CO)CNc1nc(N)nc(Cl)c1C=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 5 by a tert-butyl, p-chlorophenyl and a nitroso group, respectively. It is a member of pyrazoles, a member of monochlorobenzenes and a tert-butyl ester.'}"
+CC(C)(CO)CNc1nc(N)nc(Cl)c1C=NO,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,4-triazine-1,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a member of guanidines, a triol and an organochlorine compound.'}"
+CCC(CC)(CO)CNc1cc(Cl)nc(N)n1,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 2-chloroethyl group, while the other is substituted by a methylamino group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines, a primary amino compound and a member of monochlorobenzenes.'}"
+Nc1nc(Cl)cc(NCC2(O)CCC2)n1,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate of the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.'}"
+Nc1nc(Cl)cc(NCC2(CO)CC(c3ccccc3)C2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a hydroxymethyl group, while the other is substituted with a 3-chloro-4-methylpiperazin-1-yl group. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, a sympatholytic agent and a beta-adrenergic antagonist. It is a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a monocarboxylic acid amide.'}"
+Nc1nc(Cl)cc(NCC2(CO)CCCC2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,3,4-tetrahydro hacing a chloro substituent at position 6. It is a member of guanidines, a member of benzenes and a primary alcohol. It derives from a hydride of a guanidine.'}"
+Nc1nc(Cl)cc(NCC2(CO)CC=CC2)n1,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 2-chloroethyl group, while the other is substituted by a methylamino group. It has a role as an antihypertensive agent, an adrenergic antagonist, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of guanidines, a member of guanidines, a substituted aniline and a member of monochlorobenzenes.'}"
+Cl.Nc1nc(Cl)c(N)c(NCC2(CO)CC(CCc3ccccc3)C2)n1,CI,0,"{'generated_text': ""The molecule is a hydrochloride that is the monohydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.""}"
+CC(=O)Nc1nc(Cl)cc(NCC2(CO)CCC2)n1,CI,0,"{'generated_text': 'The molecule is a triamine that is the N-acetyl derivative of ammonia. It has a role as a diagnostic agent, a human metabolite and a mouse metabolite. It is a triamine and a member of acetamides. It derives from an ammonia.'}"
+Nc1nc(O)cc(NCCCO)n1,CI,0,{'generated_text': 'The molecule is a guanidine that consists of agmatine having a 3-hydroxypropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).'}
+COC1C=C(NCC2(CO)CCC2)NC(=N)N1,CI,0,"{'generated_text': 'The molecule is a pyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a hydroxymethyl group and at position 6 by a methoxy group. It is an microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of guanidines, a pyrimidine antibiotic, a secondary amino compound, a primary alcohol and an aromatic ether.'}"
+Nc1nc(Cl)c(N=Nc2ccc(Cl)cc2)c(NCC2(CO)CCC2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of guanidines that is 1,2,4-triazine-1,4-diamine substituted by a 4-chloro-3-(2-hydroxyethyl)piperazin-1-yl group at position 4. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of guanidines, a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and a member of monochlorobenzenes.'}"
+CCOP(=O)(CC=CCn1cnc(C(N)=O)c1N)OCC,CI,0,"{'generated_text': 'The molecule is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a tenofovir (anhydrous).'}"
+CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a phenylalanine derivative that is methyl 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)alaninate in which one of the hydrogens attached to the alpha-amino group has been replaced by a tert-butoxycarbonyl group. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a tert-butanol.'}"
+NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclohexyl ester that is methyl 1H-cyclohexyl-2-(5-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group is substituted by a 3-(cyclohexylamino)-2-methylpropyl group. It is an ether, a cyclohexyl ester and a methyl ester.'}"
+CC=CCSc1cc(NC(=S)c2ccsc2C)ccc1Cl,CA,1,"{'generated_text': 'The molecule is a monothiocarbamic ester that is the ethyl ester of [2-(p-chlorophenyl)ethyl]sulfanylpha-methyl-carbamic acid. 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 and an organochlorine compound.'}"
+O=P1(Oc2ccccc2)OCC2SC(c3ccccc3)CC2O1,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-(1-hydroxycyclopropyl)-2-(methylsulfanyl)ethyl group. It is an ether, a member of 1,3-benzoxazoles, a sulfone and a member of cyclopropanes.'}"
+O=[N+]([O-])c1c(F)c(F)c2c(c1F)Nc1ccccc1S2,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-(nitrooxy)-1-methylpyrazol-3-yl group. It is a member of monofluorobenzenes, a member of benzothiazoles, an organofluorine compound and a nitrile.'}"
+O=S(=O)(O)c1cc(NC(=S)c2ccc3cccnc3c2O)ccc1C=Cc1ccc(NC(=S)c2ccc3cccnc3c2O)cc1S(=O)(=O)O.[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-methoxyphenyl)sulfonyl]-2-hydroxy-5-methyl-1,3-dioxo-octahydro-2H-pyran-2-ylcarbonyl)amino]-3-[(4-sulfophenyl)sulfonyl]oxane-2-sulfonic acid that has been used for treatment of HIV-1. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a benzo scarlet 4BNS(1-).'}"
+COC(=O)C1CC2c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC,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 in which the amino hydrogen at position 6 is replaced by a methoxycarbonyl group. It is a potent inhibitor of polybromo 1 (Kd = 48 nM), Src family kinase and Src family kinase. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an azabicycloalkane, a methyl ester, a dicarboxylic acid monoester, an enoate ester and a tertiary carboxamide.'}"
+COC(=O)C1CC2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC,CI,0,"{'generated_text': ""The molecule is a benzothiadiazine that is the 4,4'-dihydro derivative of benzothiadiazine. It has a role as an antimitotic, a herbicide and an environmental contaminant. It is a benzothiadiazine, a sulfone and an organobromine compound.""}"
+C=CCC12CC(C(=O)OC)N(C(=O)OC)C1N(S(=O)(=O)c1ccccc1)c1ccccc12,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 3-(methanesulfonyl)-2-methylpropyl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of ureas, an azabicycloalkane, a methyl ester, an enone and an aromatic ketone.'}"
+COC(=O)C1CC2(CC=O)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC,CI,0,"{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(methoxycarbonyl)-7-methyl-1H-indol-3-one with the carboxy group of methyl sulfate. It is a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is a sulfonamide, a member of indoles, a methyl ester and a sulfone.'}"
+COC(=O)C1CC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC,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)-7-sulfonaphthalene-1-sulfonamide and the sulfonyl sulfur carries a 4-methoxy substituent.'}"
+COC(=O)N1CCC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C12,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-methoxy substituent.'}"
+CC(C)=CCC12CCNC1N(S(=O)(=O)c1ccccc1)c1ccccc12,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-methylpent-3-en-1-yl substituent.'}"
+CC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(C)C12,CI,0,"{'generated_text': 'The molecule is a member of the class of tetralins that is tetralin which is substituted by a 2-methylprop-1-en-1-yl group at position 1 and by a p-(dimethylamino)phenyl group at position 5. It is a member of tetralins, a tertiary amino compound and an aromatic amine.'}"
+COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1,CI,0,"{'generated_text': ""The molecule is a member of the class of pyranoindolizinoquinolines that is the amide obtained from formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of 4-hydroxy-7-methoxy-2-methyl-1,4-dioxo-1,5-dihydro-2H-pyran-3-yl]methanol. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a pyranoindolizinoquinoline, a member of pyrroles, a nitrile, an aromatic ether, a tertiary alcohol, a delta-lactone and a nitrile.""}"
+CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted by a 2-furyl, 2-oxoethyl, and methyl groups at positions 4, 6, and 9, respectively. It is a thienopyrimidine, an acetylenic compound, a thienopyrimidine, a tertiary amino compound, an olefinic compound and an organic heterotetracyclic compound.'}"
+CC(=O)OCC1OC(n2c3c(c(-c4ccc(C)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thymine which is substituted at positions 3, 4, and 5 by cyano, 3,5-bis(methoxycarbonyl)phenyl, and (2-acetoxy-2-oxoethyl)nitrilo groups, respectively. It is a thienopyrimidine, a nitrile, an acetate ester and a thienopyrimidine.'}"
+CC1(C)CC(=O)c2c(-c3ccc(Cl)cc3)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidines, a member of pyridines and an aromatic ketone. It derives from a pioglitazone.'}"
+COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1,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-hydroxy-4-methoxyphenyl)methyl group at position 6, a hydroxy group at position 5, a methoxy group at position 8, a methyl group at position 3 and a phenyl group at position 1. Isolated from Rhus succedanea it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of pyranoxanthones, a member of phenols, an aromatic ether, a cyclic ketone, a tertiary alcohol and a nitrile.'}"
+Cc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CC(C)(C)CC3=O)cc1,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-hydroxy-4-oxo-1,3-dihydro-2H-pyran-4-yl)methyl group at position 6, a hydroxymethyl group at position 5 and a methyl group at position 8. It is isolated from the solid-state fermented mycelium of the fungal strain CT2108 and 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 pyranoxanthones, a member of phenols, an aromatic ether, a cyclic ketone and a ketene acetal.'}"
+N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1ccco1,CI,0,"{'generated_text': 'The molecule is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-hydroxyethyl 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 organonitrogen heterocyclic antibiotic.'}"
+Cc1cc(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N,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 cyano group at position 5 and a 4-hydroxy-3-(hydroxymethyl)but-1-en-1-yl 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 thiazolidines, an aromatic ether, a member of phenols and a nitrile.'}"
+CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccc(Cl)cc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation between the carboxy group of 1-(2,4-dichlorophenyl)-2-oxopropanoic acid and the alcoholic hydroxy group of hydroxy(3-hydroxy-2-methylpropanoyl)-N-hydroxypropanol. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an organochlorine compound, a nitrile, an acetate ester, a carboxylic ester and a pyrrolopyridine.'}"
+COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(c3ccccc3)=C2C(C)=O)cc1,CI,0,"{'generated_text': ""The molecule is a thioxanthene derivative that is 1,3,5-trioxathiocane which has been substituted by a [4-(2-carboxy-4-chlorophenyl)-2-hydroxyethyl](methyl)amino group at position 1, a thioxo group at position 3, and a [(3,5-dimethoxypyrrolidin-1(2H)-yl]oxy group at position 5. 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 thioxanthenes, a nitrile, an ether, a member of monochlorobenzenes, a tertiary alcohol and a thioxanthene derivative.""}"
+COc1ccc(C2C(C#N)=C(S)N(C3OC(CO)C(O)C(O)C3O)C(c3ccccc3)=C2C(C)=O)cc1,CI,0,"{'generated_text': 'The molecule is a thiazolidinone 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.'}"
+O=c1[nH]c2ccsc2c(=O)n1COCc1ccccc1,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 position 4 by a cyclohexyloxy group and at position 6 by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a tubulin modulator and a microtubule-destabilising agent. It is a member of quinolines, an aromatic ether and a delta-lactam.'}"
+COC(=O)C1CN(C(=O)c2ccccc2)C(=O)N1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyridine that is pyrrolo[1,2-a]pyridine which is substituted at positions 3, 4, and 5 by methyl, methoxycarbonyl, and oxo groups, respectively. It is a pyrrolopyridine and a methyl ester.'}"
+Nc1cc2ncnn2c(SCC(=O)NN=CC(Br)=Cc2ccccc2)n1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is a 3-bromo-1,3,5-triazine-2,4-diamine in which the amino groups at positions 3 and 6 are substituted by a cyclohexyl and a 2-(1H-tetrazol-5-yl)ethyl group respectively. It is a sulfonamide antifungal drug used for the treatment of cutaneous and vaginal infections. It has a role as an antifungal drug. It is a member of tetrazoles, a member of cyclohexanols, a sulfonamide, a member of bromobenzenes, an olefinic compound, a conazole antifungal drug and a secondary amino compound. It is a conjugate base of a sulcodine(1+).'}"
+O=C(CC1CCCN2CCCCC12)N1c2ccccc2Sc2ccc(Cl)cc21,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-methyl-3-(pyrrolidin-1-yl)propan-1-amine substituted at position 3 by a 3-(1-methylpiperidin-2-yl)propyl group. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of piperidines, a member of pyrrolidines, a tertiary amino compound and an olefinic compound. It is a conjugate base of a tiagabine(1+).'}"
+O=c1ccn(C2OC(CO)C(O)C2F)c(=O)n1Cc1ccccc1,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-difluorobenzoyl group. It is an aromatic ether, a member of oxazolidines, a carbohydrazide and an organofluorine compound.'}"
+N=C1NCC(CN2CCCCC2)O1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2,4-triazolidine substituted by a cyclohexyl group at position 1. It has a role as a metabolite. It is a member of pyrazolidines and a member of cyclohexanols.'}"
+CC(NC(=O)CCS)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=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 that consists of N-(tert-butylcarbamoyl)-3-methyl-L-alanyl-L-tryptophyl-L-arginine in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1R)-1-(glycyl)-5-oxo-3-L-lysyl]-L-arginine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a tripeptide and a member of morpholines.'}
+CSc1cc2[n+]3c(c1)-c1cccc[n+]1[Co-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.'}
+CSc1cc(-c2ccccn2)nc(-c2ccccn2)c1,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 and 4 by methyl and mercapto groups, respectively. It has a role as a plant metabolite. It is a tetrahydropyridine, a pyridine alkaloid and a thiol.'}"
+C[PH]1(C)CC[PH](C)(C)[Fe-3]1(C#[O+])(C#[O+])C#[O+],CI,0,{'generated_text': 'The molecule is a phosphorus oxoanion resulting from the removal of all three protons from the phosphate groups of (R)-fluorophyll catabolite. It is a conjugate base of a (R)-fluorophyll catabolite.'}
+COC(=O)C1(Cc2cccc(C)c2)Cc2c(C)cccc2C1=O,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 cyclic ketone, an enone, an enol and a methyl ester.'}"
+O=C1OC(C2Cc3ccc4c(c3C2=O)CCC4)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a cyclic diterpenoid that is dibenzo[b,d]furan substituted by an oxo group at position 3 and a cyclopropyl group at position 1. It has a role as an antifungal agent and a plant metabolite. It is a cyclic diterpenoid, a member of cyclopropanes and an oxo monocarboxylic acid.'}"
+Cc1ccc2c(c1)C(C1Cc3c(C)cccc3C1=O)OC2=O,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an oxo group at position 6. It has a role as a metabolite and a cofactor. It is a cyclic dicarboxylic anhydride and a tetracyclic diterpenoid.'}"
+Cc1cccc2c1CC(C1OC(=O)c3ccccc31)C2=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.'}
+Cc1ccc2c(c1)C(=O)C(C1OC(=O)c3ccccc31)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,1-dione substituted by a 1-ethyl-3,4-dioxobutyl group at position 1 and by a methyl group at position 3. It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of cyclopropanes, an ether and a delta-lactone.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1ccc(C)cc1C2=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.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)ccc1C2=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.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1c(C)cccc1C2=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.'}"
+COC(=O)c1ccc(C)cc1C1CN=NC12Cc1c(C)cccc1C2=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 methyl ester, an organic heterobicyclic compound and an aromatic ketone. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1cccc(C)c1C2=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.'}"
+Cc1cccc2c1C(=O)C(C1OC(=O)c3ccccc31)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropane-1,3-dione substituted by a 1-ethyl-4-oxobutyl group at position 1 and a methyl group at position 3. It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of cyclopropanes and an ether.'}"
+Cc1ccc2c(c1)C(C1Cc3cccc(C)c3C1=O)OC2=O,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an oxo group at position 6. It has a role as a metabolite and a cofactor. It is a cyclic dicarboxylic anhydride and a tetracyclic diterpenoid.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1c(ccc3c1CCC3)C2=O,CI,0,"{'generated_text': 'The molecule is an indolecarboxylate ester that is the methyl ester of indole-3-carboxylic acid. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is an indolecarboxylate ester, an indole alkaloid and a methyl ester. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1c(C)cccc1C1CN=NC12Cc1c(C)cccc1C2=O,CM,1,"{'generated_text': 'The molecule is an indole alkaloid that is the 14-nor derivative of psilocybin. 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 psilocybins and a methyl ester. It derives from a psilocin.'}"
+Cc1cccc2c1CC(C1OC(=O)c3c(C)cccc31)C2=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.'}
+COC(=O)c1ccccc1C1CN=NC12Cc1ccccc1C2=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.'}"
+COC(=O)c1ccccc1C=C1Cc2ccccc2C1=O,CI,0,"{'generated_text': 'The molecule is an enoate ester that is the methyl ester of (1,2,3,4-tetrahydronaphthalen-1-yl)methane-1-carboxylic acid. It has a role as a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an enoate ester, a member of naphthalenes and a methyl ester.'}"
+OCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCC3,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has a role as a plant metabolite. It is a diterpenoid, a carbotricyclic compound and a member of octahydronaphthalenes.'}"
+CCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=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 methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a cyclopropyl, methyl, and methyl groups at positions 4, 6, and 8, respectively. It is an epoxide, a bridged compound, a lactone, an oxabicycloalkane and a cyclic ketone.'}"
+NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1,CM,1,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,3-dimethylpyrrolo[2,3-b]pyridine which is substituted at positions 2 and 4 by tetrahydrofuran-2-yl and (1,3-dimethylsulfonyl)nitrilo 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 pyrrolopyridines, a member of sulfamides and a sulfonamide antibiotic.'}"
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)Nc6onc(C)c6C)cc5)c4c3)cc2)c1C,CM,1,"{'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-[(4-cyclopropyl-7,8-dihydropyrimidin-2-yl)amino]-2-oxoethyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes and an ether.'}"
+Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cc34)cc2)no1,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 6-hydroxy-1,3-benzothiazol-2-yl groups. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a member of benzamides, a sulfonamide, a member of pyrazines and a sulfonamide antibiotic.'}"
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ccc(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cc34)cc2)n1,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-cyclopropyl-1H-pyrazol-3-yl)amino and sulfo groups respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as a prodrug for staglandin-endoperoxide in the treatment of acute bacterial skin and skin structure infections. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antibacterial drug. It is a member of pyrazines, a sulfonamide, a member of pyrazoles, an organic sulfate and a tertiary amino compound. It is a conjugate base of a sulfopa(1+).'}"
+Cn1c2ccccc2c(=NNc2ccc(S(=O)(=O)NC(=N)N)cc2)c2ccccc21,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 methyl and a cyclohexyl group, respectively. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a sulfonamide, a member of benzimidazoles and a member of cyclohexanols.'}"
+NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3ccccc23)cc1,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.'}"
+Nc1nc(O)cc(NNc2ccc(Cl)c(Cl)c2)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2-dihydrotetrazole substituted at positions 1 and 3 by 2,4-dichlorophenyl and triazol-1-ylmethyl groups respectively. It has a role as a bacterial metabolite. It is a member of tetrazoles, a dichlorobenzene and a member of triazoles.'}"
+Cn1c(NNc2ccccc2)cc(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+).'}
+CC1(C)CCCCCCCCCC(C)(CCCCCCCCCCCCO)C1=O,CI,0,"{'generated_text': 'The molecule is a retinoid obtained by formal hydrogenation across the 7,8-double bond of retinol. It has a role as a marine metabolite. It is a retinoid and a primary alcohol.'}"
+CC1(C)CCCCCC(C)(CCCO)C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3, 5 and 5. It has a role as a plant metabolite. It is a cyclic ketone and an enol.'}"
+CC1(CCCO)CCCCCCCCCC(C)(CCCO)C1=O,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at position 2 are substituted by hydroxy, methyl and 8-hydroxydecyl groups. It is a cyclic ketone, a primary alcohol and a tertiary alcohol.'}"
+CN(C)CCCCN1c2ccccc2Sc2ccc(C(=O)c3ccccc3)cc21.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a tartrate salt obtained by reaction of equimolar amounts of tetramethylrhodamine and tartric acid. It is used as a vasodilator and as a bronchodilator. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a vasodilator agent. It contains a tetramethylrhodamine(1+).'}"
+O=[N+]([O-])c1c(F)c(F)c2c(c1F)N(CCCCCl)c1ccccc1S2,CI,0,{'generated_text': 'The molecule is a fluorocarbon that is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a benzo[a]pyrene.'}
+O=S(=O)(O)c1ccc(SSc2ccc(S(=O)(=O)O)cc2)cc1.[KH],CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).'}"
+CC(C)(C)C(C)(C)SSC(C)(C)C(C)(C)C,CI,0,{'generated_text': 'The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylpropane-1-thiol. It has a role as a human metabolite.'}
+N#CC(N=O)C(N)=O,CI,0,{'generated_text': 'The molecule is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.'}
+O=Nc1c(O)nc(S)nc1O,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.'}
+Nc1nc(O)nc(O)c1N=O,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.'}"
+Nc1nc(S)nc(N)c1N=O,CM,1,{'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.'}
+NC(CSSCC(N)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is an organic disulfide that consists of two molecules of 1,3-benzothiazole-2-thiol linked together via a disulfide bond. 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.'}"
+N.Nc1nc(S)nc(O)c1N=O,CI,0,{'generated_text': 'The molecule is a thioguanidine in which the oxygen replaced by sulfur is that at C-2. It is a thiopurine and a member of 2-thiopurines.'}
+Cc1ccc(S(=O)(=O)NN=CC(=Cc2ccc(Cl)cc2)CC(C=NNS(=O)(=O)c2ccc(C)cc2)=Cc2ccc(Cl)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-(2,4-dichlorophenyl)-4-(trimethylsulfonyl)aniline in which the sulfonamide nitrogen is substituted by a 1-[(4-methylpiperidin-2-yl)methyl]phenyl group. It is a sulfonamide, a member of piperidines and a dichlorobenzene.'}"
+NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC=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).'}
+Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)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)phenyl 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.'}"
+CS(=O)(=O)CCC1CCC(=O)O1,CI,0,{'generated_text': 'The molecule is a butan-4-olide having a 2-(methanesulfonyl)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.'}
+Cc1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two methyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.'}"
+CN(C)Cc1cc(C(=O)C=Cc2ccc(F)cc2)cc(CN(C)C)c1O.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of piroctone. 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 piroctone.'}"
+COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)cc1C2=O,CM,1,"{'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.'}"
+COC(=O)c1cc(C)ccc1C1CN=NC12Cc1cccc(C)c1C2=O,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 aromatic ketone. It derives from a psoralen A.'}"
+COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)c(C)cc1C2=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 methyl ester, an organic heterobicyclic compound and an aromatic ketone. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1cccc(C)c1C1CN=NC12Cc1c(ccc(C)c1C)C2=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 methyl ester, an organic heterobicyclic compound and an enol. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1cccc(C)c1C1CN=NC12Cc1cc(C)cc(C)c1C2=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 methyl ester, an organic heterobicyclic compound and an enol. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1c(C)cccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=O,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 aromatic ether. It derives from a pseurotin A.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1c(ccc(C)c1C)C2=O,CI,0,"{'generated_text': 'The molecule is an indolecarboxylate ester that is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is an indolecarboxylate ester, an indole alkaloid and a methyl ester. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=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 methyl ester, an organic heterobicyclic compound and a cyclic ketone. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1cc3c(cc1C2=O)CCC3,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.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=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 methyl ester, an organic heterobicyclic compound and a cyclic ketone. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)c(C)cc1C2=O,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 aromatic ether. It derives from a pseurotin A.'}"
+COC(=O)c1c(C)cccc1C1CN=NC12Cc1cc(C)cc(C)c1C2=O,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 aromatic ether. It derives from a pseurotin A.'}"
+COC(=O)c1cc(C)ccc1C1CN=NC12Cc1c(C)cc(C)cc1C2=O,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 aromatic ether. It derives from a pseurotin A.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1ccc(C)c(C)c1C2=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 methyl ester, an organic heterobicyclic compound and a cyclic ketone. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1cc(C)ccc1C1CN=NC12Cc1ccc(C)cc1C2=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.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1ccc3c(c1C2=O)CCC3,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 methyl ester, an organic heterotetracyclic compound and an enol. It derives from an indole-3-carboxylic acid.'}"
+COC(=O)c1ccccc1C1CN=NC12Cc1c(C)ccc(C)c1C2=O,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 aromatic ether. It derives from a psoralen A.'}"
+C=C(c1ccccc1)c1ccccc1-c1cc(-c2ccccc2)cc(-c2ccccc2)n1,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-(5-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl)ethyl group at position 5 (the 5E isomer). It is a member of cyclohexenones, an enone and a member of naphthalenes.'}"
+CCOP(=O)(OCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,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 amide nitrogen is replaced by a 2-(diethoxyphosphorothioyl)ethyl group. It is an ethyl ester, a member of pyrrolidin-2-ones and a phospholipid.'}"
+O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,3,4-tetrahydro-3H-1,2,4-benzotriazine carrying an additional phenyl substituent at position 3 as well as two methyl substituents at positions 5 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 member of benzotriazines, a N-alkylpyrrolidine, a tertiary amino compound and an aromatic ether. It is a conjugate base of a tetrahydro-3H-1,2,3,4-benzotriazine(1+).'}"
+COc1cccc(OC)c1C=C1OC(=O)c2cccc(OC)c21,CI,0,"{'generated_text': 'The molecule is the simplest member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by a methoxy group at position 4. It has a role as a metabolite. It is a lignan, a gamma-lactone and a member of 2-benzofurans.'}"
+COC(N)=C(C#N)N=Cc1ccsc1,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-methoxypyridin-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 monomethoxybenzene. It derives from a 2-chloropyridine and a cyanamide.'}"
+CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1,CI,0,"{'generated_text': 'The molecule is a prodrug for aripiprazole that is used for treatment of hypertension and heart failure. 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 aripiprazoles, a prodrug and an organic sulfide. It derives from an adipiprazole.'}"
+Cc1ccc(C)c2c1CC(=Cc1ccccc1C(=O)O)C2=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is 3,5-dihydro-4H-chromen-4-one which is substituted at position 5 by a cyclohex-2-en-1-yl group. A non-steroidal anti-inflammatory drug related to cyclohexa-1,4-diene, it is used in the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of cyclohexenones.'}"
+O=P1(c2ccccc2)C(c2ccccc2)=CC=C1c1ccccc1,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 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 organophosphonate ester.'}"
+O=[N+]([O-])c1ccc(S(=O)(=O)N=[IH2]c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a N-sulfonyldiazepane resullting from the formal condensation of ethylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a N-sulfonyldiazepane and a sulfonamide.'}"
+CC12CCC(C(Nc3ccccn3)C1=O)C2(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is bicyclo[2.2.2]octane carrying two methyl substituents at positions 1 and 3 as well as a cyclohexyloxy substituent at position 2. It is a beta-lactam, an alicyclic ketone and a cyclic ketone.'}"
+c1ccc([Sn]23OCCN(CCO2)CCO3)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 methylnitrilo group, methyl group and a hydroxy group at positions 1,3,4 and 5, respectively. 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 thiadiazoles, an organosulfur compound and a thiadiazole antifungal agent.'}"
+CC(C)(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1,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 (tert-butoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl ester 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.'}"
+CC1Oc2c3c(c4c(CO)cc(=O)oc4c2C(O)C1C)OC(C)(C)C=C3,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic 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 heterotetracyclic compound, a member of phenols, an enone, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an aromatic ketone.'}"
+NNC(=O)c1nn[nH]c1C(=O)NN,CI,0,{'generated_text': 'The molecule is a tripeptide resulting from the formal condensation of the carboxy group of glycine with the amino group of glycine. It is a tautomer of a glycylglycine zwitterion.'}
+COC(=O)c1ccc(OCCn2nnc(C(=O)NN)c2C(=O)NN)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(carbamoyl-4-oxo-1,2,3,4-tetrahydro-1H-pyrazol-5-yl)ethyl]aminomethyl)phenyl]carbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an ether, a member of pyrazoles, a carbamate fungicide and a methyl ester.'}"
+CC(Nc1nnc(O)c2c1nnn2Cc1ccccc1)c1ccccc1,CM,1,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1,2,3,4-tetrazole substituted by a 2-(1H-tetrazol-1-yl)phenyl group at position 1 and by a cyclopropyl group at position 5. It is a member of tetrazoles, a member of cyclopropanes and a tertiary alcohol.'}"
+Cc1ccc(-n2nnc3c(NNc4ccccc4)nnc(O)c32)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by oxo groups, whilst that at position 6 is replaced by a 3,5-dihydro-1H-tetrazol-1-yl group. It is a member of tetrazoles and a member of naphthalenes.'}"
+O=C(Cn1cc(-c2ccccc2)nn1)NC1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-ethylphenyl group. It is an aromatic amine, a secondary amino compound and a member of phenylureas.'}"
+COc1ccc(CNC(=O)NCn2cc(-c3ccccc3)nn2)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a cyclohexyl group. It is a member of ureas and a member of benzenes.'}
+CC1CCC(C(C)C)C(OC(=O)NCn2cc(-c3ccccc3)nn2)C1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of cyclohexanecarboxylic acid with the hydroxy group of 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethanol. It has a role as a pyrethroid ester insecticide. It is a member of ureas, a member of isoquinolines, a tetrahydropyridine and a carboxylic ester. It derives from a cyclohexanecarboxylic acid.'}"
+CC(OC(=O)NCn1cc(-c2ccccc2)nn1)c1ccccc1,CM,1,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [(1-methylpyrrolidin-2-yl)methyl]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 member of pyrrolidines, a carbamate ester and an ethyl ester.'}"
+Cn1c(=O)cc(N2CCCC2)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone 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 methyl group, and one of the hydrogens at the 4 position is substituted by a cyclohexyl 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 pyrrolidinone and a monocarboxylic acid amide.'}"
+NC1CCc2c1nc1c(c2-c2ccccc2)CCC1N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino and cyclopropyl substituents at positions 1 and 4 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.'}"
+Cc1ccc(S(=O)c2occc2C=O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2-benzothiophenes that is 1,2-benzothiophene in which the hydrogens at positions 3 and 6 have been replaced by methyl groups. It has a role as a flavouring agent and a plant metabolite. It is a 1,2-benzisothiophene and a sulfone.'}"
+O=C(O)C=NNc1nc2ccccc2[nH]1,CI,0,{'generated_text': 'The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by an oxo group at position 5. It is a member of benzotriazoles and a cyclic ketal. It derives from a hydride of a 1H-benzotriazole.'}
+COc1ccc(C(=NNc2nc3ccccc3[nH]2)C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazole that is 1H-pyrazole bearing an ethoxycarbonyl substituent at position 3, a 2-hydroxyphenyl substituent at position 2, and a methoxy group at position 5. It has a role as a metabolite. It is a member of pyrazoles, a monocarboxylic acid, an aromatic ether and a hydroxycarboxylic acid.'}"
+Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12,CI,0,"{'generated_text': 'The molecule is a phthalazine compound having a tetrahydropyridino[1,2-a]pyrrolidin-1-yl substituent at the 1-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of phthalazines and a tertiary amino compound.'}"
+O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12,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-dimethylphenyl, nitrilo and cyclohexyl groups at positions 1, 3 and 4, respectively. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a member of pyrazoles, a member of cyclohexanols, a tertiary amino compound and an olefinic compound.'}"
+COc1ccc(-c2nnc3n(Cc4ccccc4)c4ccccc4n3c2=O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a methoxy group at position 3 and a hydroxy group at position 7. It is a metabolite of the drug praziquante. It has a role as a marine xenobiotic metabolite. It is a pyrazoloquinoline, a member of phenols, an aromatic ether and a tertiary amino compound.'}"
+Cc1cccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)c1,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 tetrahydropyrimidin-4-yl and methyl 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, a member of tetrahydropyridines, a thioester and a thioester.'}"
+CC1=Nc2sc3c(c2C2=NCCN12)CCCC3,CI,0,"{'generated_text': 'The molecule is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, 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 triazolobenzothiazole and a triazolobenzothiazole antifungal agent.'}"
+N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is 1,3-thioxanthene in which the hydrogens at positions 2 and 5 have been replaced by mercapto and cyclohexyl groups, 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 thioxanthenes, a member of cyclohexanols, a thiocarbonyl compound and a thiocarbonyl compound.'}"
+O=C1NC(=S)NC1=Cc1ccc(Br)s1,CI,0,"{'generated_text': 'The molecule is a thiopyranopyrimidine that is pyrimidine-2,4-dithiol substituted at position 3 by a 4-bromophenyl group. It is a thiopyranopyrimidine, an organobromine compound and a member of monochlorobenzenes.'}"
+O=C(O)c1ccccc1Sc1ccc(C=C2NC(=S)N(c3ccccc3)C2=O)s1,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-hydroxy-7-sulfanyl)-2-oxoethyl 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, an enol ether, an enone, a member of phenols and a biaryl.'}"
+O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CN1CCCCC1,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 4-bromo-2-(1-methylpiperidin-4-yl)butyl group. It is a member of piperidines, a member of benzothiazoles, an organobromine compound, a tertiary amino compound and an aromatic amine.'}"
+CC(=O)OCC1OC(SC2=NC(=Cc3ccc(Br)s3)C(=O)N2CN2CCOCC2)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 [4-([2-(2,4-dioxoimidazolidin-1-yl)ethyl]sulfanyloxy)ethyl]carbamic acid. A fungicide used to control mildew, scab and other diseases 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 carbamate ester, a dioxolane, a cyclic ketone, an organobromine compound, an acetate ester and a carbanilate fungicide.'}"
+CC1=CCOC(=O)CCC(C)=CCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol.'}"
+CCC(C)(C)OC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a fatty acid ester obtained by the formal condensation of egonol with pentanoic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from a pentanoic acid and an egonol. It derives from a hydride of a 1-benzofuran.'}"
+CCC1(CC2CC3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=S)COC2(CCCCC2)O1,CI,0,"{'generated_text': 'The molecule is a thiopyranopyrimidine that is 6,7-dihydrothiopyrano[3,2-c]pyrimidine which is substituted at positions 2 and 3 by methyl and [2-(1-methylpiperidin-4-yl)ethoxy]methyl groups, respectively. It is a thiopyranopyrimidine, an organic heteropentacyclic compound, an oxacycle, a tertiary amino compound, a thiopyrimidine and a methyl ester.'}"
+Cc1ccc(C(CCO)CCO)nc1,CI,0,"{'generated_text': 'The molecule is a triol that is hexane substituted by hydroxy groups at positions 1, 2 and 4. It derives from a hydride of a hexane.'}"
+CC(C)(C)C1=CC(O)(c2c3ccccc3c(C3(O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc23)C=C(C(C)(C)C)C1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by a hydroxy group at position 6, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and two methyl groups at position 1. It is isolated from the bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecyltetradecanoylphorbol-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 an organic heterotricyclic compound, a cyclic ketone, a polycyclic ether and a cyclic ketone.'}"
+Cc1c2c(c(C)c3c1[OH+][Re+](C#[O+])(C#[O+])(C#[O+])([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[OH+]3)OCO2,CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the four carbonyl groups of phosphate. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phosphate.'}
+N#Cc1c(Sc2ccccc2N)cccc1Sc1ccccc1N,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which the hydrogens at positions 5 and 6 have been replaced by a methylthio group and a 2-aminoethyl group, respectively. It is an organosulfur heterocyclic compound and an aryl sulfide.'}"
+N#Cc1ccccc1CSc1ncnc2[nH]cnc12,CM,1,"{'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 nitrogen is replaced by a cyclohexylmethyl 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 thiomorpholines, a monocarboxylic acid amide, an organic sulfide and a tertiary amino compound.'}"
+N#Cc1cccc(CSc2ncnc3[nH]cnc23)c1,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.'}
+O=C1NC(=S)NC1=Cc1c(-c2ccccc2)[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is a 2-thioxoimidazolidinone that is the thioester obtained by formal condensation of the carboxy group of 4-isothiocyanatobenzoic acid with the amino group of 2-(indol-3-yl)ethylamine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of indoles, a thioxoimidazolidinone and a member of benzenes.'}"
+N=C1NC(=O)C(CSCc2ccccc2)N1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-1-yl]oxymethyl)phenyl]carbamic acid. A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is a carbamate ester, an oxacycle, a carbamate fungicide and a carbanilate fungicide.'}"
+N=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1,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 methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (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 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 heterotricyclic compound, a methyl ester, a hemiaminal and an indole alkaloid.""}"
+CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is a dihydrofuranol that is hexahydrofuranol which is substituted by a 3-acetyl-4,6-dihydroxy-2-methylpropyl group at position 2, a 3-oxopropyl group at position 5, and a 4,6-dimethylbiphenyl-2-yl group at position 3. It is a natural product found in several plant species including Ruta graveolens, Syzygium loquine and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a dihydrofuranol, a cyclic ketone, a diol, a member of benzodioxoles, a polyphenol and an acetate ester.'}"
+CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C)=C(OC5OC(CO)C(O)C(O)C5O)C(=O)CC4C3(C)C(=O)CC12C,CI,0,{'generated_text': 'The molecule is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin.'}
+Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C3CCC(C)(C)O3)C(O)CC12C,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=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.'}"
+C=C(C)C=CC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactone, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone.'}"
+C=C(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C,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.'}"
+CC(C)=CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.'}"
+Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.'}"
+CC(=O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C,CI,0,"{'generated_text': 'The molecule is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methyl group at position 9 and a prenyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound.'}"
+CC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2C1=CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.'}"
+Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1C=CC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3-dihydro-1-benzoxepine-7-carboxylic acid substituted by a 2,4-dihydroxybenzyl group at position 2, a hydroxymethyl group at position 4 and an oxo group at position 6. 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 member of benzoic acids, a cyclic ether, a dioxolane, an organic heterobicyclic compound, a polyketide and a tertiary alcohol.'}"
+Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3-dihydro-1-benzoxepine-7-carboxylic acid substituted by a 2,4-dihydroxybenzyl group at position 2, a hydroxymethyl group at position 4 and an oxo group at position 6. 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 member of benzoic acids, a cyclic ether, a dioxolane, an organic heterobicyclic compound, a polyphenol and a cyclic ketone.'}"
+Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)CCC(C)(C)O)C(O)CC12C,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a diol and a secondary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.'}"
+CCOP(=O)(Cc1nc(C#N)c(N)o1)OCC,CI,0,"{'generated_text': 'The molecule is an organic phosphate that is the diethyl ester of 1,3-dihydroxypentane-2,4-dione. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant. It is an organic phosphate and a dinitrile.'}"
+N#CCCSC1SC(=C2SC3=C(SCCS3)S2)SC1SCCC#N,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a thiocyanatomethyl group at position 1 and a 1-[(4-methylpiperazin-1-yl)sulfanyl]ethyl group at position 2. It has a role as a thianthrene antagonist, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a phenothiazine antipsychotic drug. It is a member of thianthrenes, a member of piperazines, a member of thianthrenes, an aryl sulfide and a nitrile.'}"
+Nc1c(Cl)ncnc1NC1CC1CO,CI,0,"{'generated_text': 'The molecule is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.'}"
+O=c1[nH]c(=O)n(COCc2ccccc2)c2ccsc12,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of [2-([1-(4-isopropyl-4-methyl-5-oxo-2,5-dihydro-1H-indol-3-yl]oxymethyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teresis. 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 caprolactams, a carbamate ester, an ether, a pyridazinone, a member of hydroxyindoles, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.'}"
+Cc1nc2c(c(N3CCN(C)CC3)n1)Cc1ccccc1-2,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 2, a methylidene group at position 6 and a pyrrolidin-1-yl 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 member of pyrrolidines and an olefinic compound.'}"
+Nc1cccc2nnccc12,CI,0,"{'generated_text': 'The molecule is an azaarene that is the 1,2-diaza analogue of naphthalene. 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.'}"
+COc1cc(C2C(O)N(C)C(=O)C23CCCN3C)c(Br)cc1Br,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 5,6-dihydropyrrolo[1,2-a]pyridine which is substituted at positions 2 and 3 by oxo and bromine, respectively. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is a pyrrolopyridine, an organobromine compound, an organobromine compound and an aromatic ketone.'}"
+CCC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(=O)C3C(OC(C)=O)C2(OC3(C)COC(=O)c2ccccc2)C1(C)O,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by the formal condensation of the carboxy group of 2,2-dimethylbutane-1,3-diol with the hydroxy group of 1,3-dihydroxy-2-isopropylbutane-1,3-diol. It is a cyclopropanecarboxylate ester and a butyrate ester. It derives from a 1,3-dihydroxy-2-isopropylbutane-1,3-diol and a 2,2-dimethylbutane-1,3-diol.'}"
+N#Cc1c(-c2ccccc2)c(C=O)c(=O)n2c1[nH]c1ccccc12,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 oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a cyclic ketone, an organic heterobicyclic compound and a lactam.'}"
+c1ccc2coc3cccc(c1)c23,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 a methoxy group at position 11. It is an aromatic ether, a cyclic ketone, an organic heterotricyclic compound and a tertiary amino compound.'}"
+COc1cc2cccc(N)c2cc1OC,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.'}"
+N=C1NC(=N)c2cc3c(cc21)SCCSCCCSCCS3,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 a (4-methylpiperazin-1-yl)sulfanediyl group and a 2-(dimethylamino)ethyl group, respectively. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, a membrane permeabled DNA replication. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of benzimidazoles, a member of piperazines, a sulfide and a tertiary amino compound.'}"
+C=CC(O)C#Cc1cnc(OC)nc1OC,CI,0,{'generated_text': 'The molecule is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.'}
+C=CC(=O)C#Cc1cnc(OC)nc1OC,CI,0,{'generated_text': 'The molecule is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.'}
+CC=CC(O)C#Cc1cnc(OC)nc1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dimethoxybenzoic acid with methanol. It is a methyl ester and a nitrile. It derives from a 3,4-dimethoxybenzoic acid.'}"
+CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by a methyl group at position 6, a hydroxy group at position 3, a dimethylamino group at position 7 and a formyl group at position 1. Isolated from the culture broth of the fungus Penicillium citrinum, it acts as a potent inhibitor of the enzyme tyrosine phosphatase. It has a role as an antimicrobial agent, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor and a Penicillium metabolite. It is an organic heterotricyclic compound, a member of isochromenes, a tertiary amino compound and an alkaloid.'}"
+CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by a methyl group at position 6 and a 4-(dimethylamino)phenyl 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 heterotricyclic compound, a member of isochromenes, a cyclic ketone and a tertiary amino compound.'}"
+COC=CC=C(C#N)C(=O)OC,CI,0,{'generated_text': 'The molecule is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.'}
+CC(C)C(OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1)C(C)C,CI,0,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)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 secondary alcohol, a lactam and an epoxide. It derives from a 2-methylbutyric acid.'}"
+Cc1ccc2[nH]c3nc(O)nc(O)c3c2c1,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.'}"
+Nc1nc(N)nc(Cl)n1,CI,0,"{'generated_text': 'The molecule is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, a xenobiotic, an environmental contaminant and a genotoxin. It is a member of imidazolidines and a monochloropyridine. It derives from a 2-chloropyridine.'}"
+O=C1C=CC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O,CI,0,"{'generated_text': ""The molecule is an organic heterobicyclic compound that is 2,2'-bipyridine substituted at position 4 by a [(1-oxo-1,3-dihydro-2H-isoindol-2-yl)carbonyl]amino group. An antibacterial agent, 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 an organic heterobicyclic compound, a member of isoindoles and a gamma-lactam.""}"
+Cc1nc2c(=O)[nH]c(=O)nc-2n(CCO)c1C,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.'}"
+Cc1nc2c(=O)n(C)c(=O)nc-2n(CCO)c1C,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.'}"
+Brc1c2c(c(Br)c3nsnc13)N=S=N2,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-bromo-1,3-dithiinyl)ethyl group. It is an organobromine compound, a member of triazoles and a nucleobase analogue.'}"
+C1CNCCNCCN1,CI,0,"{'generated_text': 'The molecule is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine.'}"
+CC(=O)Nc1ccc2c(C)c3c4ccccc4n(C)c3nc2n1,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 at position 3a, an acetylamino group at position 8 and a phenyl group at position 1. 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 cyclic ketone, a tertiary amino compound and an aromatic amine.'}"
+CCCCCCCCCCCCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is an N-acylglycine resulting from the formal condensation of the carboxy group of tridecanoic acid with the amino group of glycine. It is a N-acylglycine and a fatty amide. It derives from a tridecanoic acid.'}
+O=C(O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 6-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrrolo[1,2-a]indole in which the tertiary amino function has been oxidised to the corresponding N-oxide. It is a member of pyrroloindoles, a N-oxide, an organofluorine compound and a cyclic ketal.'}"
+O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2nc1NCc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of quinolines that is 2-aminoquinoline in which one of the amino hydrogens is replaced by a 3-[(2,6-dichlorobenzyl)amino]-2-oxoethyl group. It is a member of quinolines, a dichlorobenzene, a tertiary amino compound and a secondary amino compound.'}"
+COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,2,4-triazol-1-yl group. It has a role as a metabolite. It is a member of triazoles, a monocarboxylic acid and a member of triazoles. It derives from an acetic acid.'}"
+O=C(O)c1nc2ccccc2nc1NCc1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 1H-indazole carrying a trifluoromethyl substituent at position 1 and a methyl substituent at position 5. It is a member of indazoles, a member of ureas and an organofluorine compound.'}"
+C=C1CC2C(C)C(=O)CCC2(C)C2=C1C1CCC(C(C)CCC(=C)C(C)C(=O)O)C1(C)CC2=O,CI,0,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by a carboxy group at position 6, a methyl group at position 7, an oxo group at position 3 and a 2-methyl-4-oxohept-2-en-6-yl group at position 3. It is isolated from the stems of Dendrobium candidum and exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a cyclic terpene ketone, a gamma-lactone, a monocarboxylic acid and an enone.'}"
+O=c1c2c(-c3ccccc3)onc2n(-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.'}"
+[N-]=[N+]=NC1=C(N=[N+]=[N-])c2cccc3cccc(c23)C1=O,CI,0,{'generated_text': 'The molecule is an iridium coordination entity consisting of iridium(III) coordinated to an acetoacetonate and two naphthalen-1-yl groups. It has a role as a fluorochrome.'}
+Cn1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O,CI,0,{'generated_text': 'The molecule is a phosphorus oxoanion resulting from the removal of a proton from the phosphonic acid group of tetrasodium nitroprusside. It is a conjugate base of a tetrasodium nitroprusside.'}
+N=C1N(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(c2ccccc2)C1(c1ccccc1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrazines, a sulfonamide, a member of pyridines and a sulfonamide antibiotic.'}"
+CCC1(CC)CC(=NNS(=O)(=O)c2ccc(C)cc2)C1,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-phenylpropan-1-amine-2-sulfonamide which is substituted at position 5 of the phenyl ring by a methyl group and at position 6 by a cyclohexyl group. It is a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is a sulfonamide, a member of cyclohexanones and a sulfonamide antibiotic.'}"
+CCN(CC)CCOC(=O)c1nc(O)nc(O)c1N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrimidines that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is replaced by a 2-(diethylamino)ethoxy group. It is an ether, a member of pyrimidines, a hydroxypyrimidine and a tertiary amino compound.'}"
+Nc1c(O)nc(O)nc1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 1,3-dihydroxypyridine-2-carboxylic acid with the hydroxy group of methylcarbamic acid. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a carboxylic ester, a pyridinecarboxylate ester, a pyridone and a pyridine fungicide. It derives from a 1,3-dihydroxypyridine-2-carboxylic acid and a methylcarbamic acid.'}"
+CCCCCCOC(=O)c1[nH]c(=O)n(CCCCCC)c(=O)c1N,CI,0,"{'generated_text': 'The molecule is a 1,2-dioxo monocarboxylic acid that is the 1,2-dioxo derivative of octanoic acid. It is a 1,2-dioxo monocarboxylic acid and an octanoate ester. It derives from an octanoic acid.'}"
+O=C1CC(c2ccco2)C2(C(=O)NC(=O)NC2=O)C(c2ccco2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and cyclopropyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.'}"
+Nc1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3,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-fluorophenyl 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 monofluorobenzenes.'}"
+Nc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1,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-fluoroethyl)-1H-indol-3-yl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a member of triazoles, a thiazole antifungal drug, a conazole antifungal drug and an imidazole antifungal drug. It derives from a hydride of a 1H-indole.'}"
+O=C(Cn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of fenbufen, obtained by deprotonation of the carboxy group. It is a conjugate base of a fenbufen.'}"
+O=C(Nn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.'}
+Clc1cc(OC23CC4CC(CC(C4)C2)C3)nc(Cl)n1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a 2-chloro-1,3-benzodioxole group at position 2 and a methyl group at position 5. It is a member of oxolanes, a member of benzimidazoles and a member of monochlorobenzenes.'}"
+Clc1cc(OC2C3CC4CC(C3)CC2C4)nc(Cl)n1,CI,0,"{'generated_text': 'The molecule is a steroid that consists of acyclohexane having a chloro substituent at the 2-position and a methyl substituent at the 5-position. It has a role as an anti-inflammatory drug, a metabolite and a drug allergen. It is an organochlorine compound, a member of azepanes and a steroid. It derives from a hydride of a 5H-dibenzo[a]pyrane.'}"
+CC1=CC(=O)N(n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)C1=O,CI,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of clonixin, obtained by deprotonation of the enolic hydroxy group. It is a conjugate base of a clonixin.'}"
+CCCCNC(=S)Nc1nc(C(=O)NNC(=S)NC2CCCCC2)cs1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a propyl and a thio group at position 2 and a 2-(trimethylamino)-1-thienyl group at position 3. It is a metabolite of the drug thioprostol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of thioureas, a monocarboxylic acid amide and a member of ureas.'}"
+CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4C(=NO)CC3C1CCC2O,CI,0,"{'generated_text': 'The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, a methyl group at position 2, a 3-hydroxypropyl group at position 11 and a methyl group at position 16. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of depsidones, an organic heterotetracyclic compound and a member of phenols.'}"
+CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4C(=O)CC3C1CCC2O,CI,0,"{'generated_text': 'The molecule is an epoxide across the 2,3-double bond of (6aS)-2,6,11-trihydroxy-1,2,3,4-tetrahydroisoquinoline. It is an epoxide, a member of isoquinolines, a member of phenols and a cyclic ketone.'}"
+CCC(C#N)NCc1cccc(CNC(C#N)CC)c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 2,6-dicyano-4-methylphenyl group at position 2. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a nitrile and a dichlorobenzene.'}"
+CC(C)C=NN1C(N)=C(C#N)C(C#N)(C#N)C1C(C)C,CI,0,{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a cyano group at position 2 and an isopropyl group at position 5. It is a nitrile and a member of pyrazoles.'}
+CC(C)C=Nn1c(N)c(C#N)c(C#N)c1C(C)C,CI,0,"{'generated_text': 'The molecule is a nitrile that is hexanenitrile substituted by a 2,4-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl group at position 2. It is a metabolite of the insecticide isoproturon. It has a role as a marine xenobiotic metabolite. It is a member of triazoles, a nitrile and a volatile organic compound.'}"
+N#Cc1c(C#N)c(-c2ccco2)n(N=Cc2ccco2)c1N,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a cyano group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a pyridine alkaloid, a nitrile and a member of bipyridines. It derives from a hydride of a 2,2'-bipyridine.""}"
+CC1C(C#N)(C#N)C(C#N)=C(N)C1(C)[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.'}"
+CC1C(C#N)(C#N)C(C#N)=C(N)C1(Cl)[N+](=O)[O-],CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.'}"
+CC(=O)C1(C)CC(C#N)(C#N)C(C#N)=C1N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-cyanovinyl and cyclopropyl groups. It is a nitrile, a ketone and a nitrile. It derives from an acetonitrile.'}"
+CCCC1C(C#N)(C#N)C(C#N)=C(N)C1(C)C(C)=O,CI,0,"{'generated_text': 'The molecule is a quinoline alkaloid that is p-quinolin-4-one substituted by a cyano group at position 2, a methyl group at position 3 and an aminocarbonyl group at position 6. Isolated from the marine sponge Phakellia flabellata, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a nitrile and a member of cyclopropanes.'}"
+CCOC(=O)C1C(c2ccco2)C2(C#N)C(=N)OC1(C)C2(C#N)C#N,CI,0,"{'generated_text': ""The molecule is an organic heterobicyclic compound that is 1H,1'H-2,2'-bicyclic compound substituted by an ethoxycarbonyl group at position 3, a cyano group at position 1' and a 2-methoxyethyl group at position 4 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is an aromatic ether, a nitrile, a member of bicyclic compound, an ethyl ester, a cyclic ketone, a nitrile and an organic heterobicyclic compound.""}"
+COC1(OC)NC(=N)C2(C#N)C(C)CC(=O)N(N(C)C)C12C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(2,4-diaminoanilino)-6-methoxypyrimidin-2-yl group at position 4. It is a metabolite of the insecticide glyphosate. It has a role as a marine xenobiotic metabolite. It is a nitrile, a member of pyrazoles, a member of pyrimidines, an aromatic ether and a member of ureas.'}"
+CC1=C2NCN(C)N=C2C(C#N)(C#N)C1(C#N)C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of cyanopyridines that is 6-hydroxy-2-methyl-1,2,3,4-tetrahydropyridine in which the hydrogen at position 3 has been replaced by a 2,2,7-triazol-1-yl group. It is a nitrile, a member of pyridines, a nitrile and a member of triazoles.'}"
+CC1CC(=O)N(N(C)C)C2(C#N)C(=O)NC(=N)C12C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a cyano group, at C-2 by a methyl group and at C-5 by a 2-cyanoethyl group. It is a metabolite of the antineoplastic agent, antirheumatic drug and a drug used for the treatment of hepatitis C. It has a role as a drug metabolite, a human xenobiotic metabolite and an antipyretic. It is a member of pyrazoles and a nitrile. It derives from an antipyrine.'}"
+CC1=C(C#N)C(C#N)(C#N)C(NN(C)C)C1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of thiamine and hydrogen chloride. It has a role as a thiamine uptake inhibitor. It contains a thiamine(2+).'}
+CC1CC(NN(C)C)=C(C#N)C1(C#N)C#N,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.'}"
+COc1cc(C(=O)C=Cc2ccc(OCCSCCCCCCCCCCSCCOc3ccc(C=CC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a tetrahydrofuranone that is 29-nordammara-1,17(20)-diene substituted by a hydroxy group at position 29. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydrofuranone, a member of methoxybenzenes, a cyclic ketone and an ether.'}"
+O=C1C(S(=O)(=O)c2ccccc2)=C(CS(=O)(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1,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)benzene.'}
+COc1c2c(cc3oc(C)c(C)c(=O)c13)OC(C)(C)C=C2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methoxy group at position 7 and a 3-(tert-butyloxy)propyl group at position 3. It has been isolated from the fungus Aspergillus sydowii. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a marine metabolite and an antioxidant. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a bridged compound and a cyclic ether.'}"
+CCCCC(=O)Oc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(=O)CCCC)c(C(=O)O)c2)cc1C(=O)O.[NaH],CM,1,"{'generated_text': 'The molecule is the sodium salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.'}"
+Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+]([Pt-2]4([n+]5ccc(-c6c7ccc(n7)c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7ccc(C)cc7)c7ccc(n7)c(-c7ccc(C)cc7)c7ccc6[nH]7)cc5)[PH](c5ccccc5)(c5ccccc5)CCC[PH]4(c4ccccc4)c4ccccc4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1.O=S(=O)([O-])C(F)(F)F,CI,0,{'generated_text': 'The molecule is an organic sulfate salt that is the monosodium salt of eribulin. It has a role as a fluorochrome. It contains an eribulin.'}
+Oc1nc(NCc2cccnc2)nc2[nH]cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}"
+Cc1cc2nnn(C3CCCO3)c2cc1C,CI,0,{'generated_text': 'The molecule is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.'}
+c1ccc2nn(C3CCCO3)nc2c1,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 hydroxy group at position 3a. It is a metabolite of the agrochemical pyrroloquinoline. It has a role as a marine xenobiotic metabolite. It is a pyrroloquinoline and a delta-lactam.'}"
+ClC(Cl)(Cl)C1CCOC1n1nc2ccccc2n1,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 member of monochlorobenzenes.'}
+Clc1c(Cl)c(Cl)c2c(nnn2C2CCCO2)c1Cl,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-(2-hydroxyethyl)piperidin-4-yl, pyrimidin-4-yl and methyl groups, respectively. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of pyrimidines, a N-alkylpiperidine, a member of pyrazoles, a tertiary alcohol and a dichlorobenzene.'}"
+O=C1NC(=O)c2ccccc2C1=Cc1ccc2c(c1)OCO2,CI,0,"{'generated_text': 'The molecule is a 1,3-benzoxazole having a methyl substituent at the 1-position and a 1,3-benzoxazol-2-yl group at the 3-position. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles and a gamma-lactone.'}"
+COc1ccc(-c2cc3ccccc3oc2=O)cc1OC,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.'}"
+C=CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by a methoxy group at position 3 and a 3-(3,4-dimethoxyphenyl)prop-1-en-1-yl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of benzaldehydes, a member of methoxybenzenes and a benzanilide.'}"
+COc1ccccc1C(=O)NO,CI,0,{'generated_text': 'The molecule is a hydroxamic acid that is the amide of glycine. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a glycine derivative. It derives from a glycine.'}
+CCC1(CC)C(=O)NN(C(=O)c2ccc(Cl)cc2)C1=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 ethyl, cyclohexyl, 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, an organochlorine compound and a tertiary amino compound.'}"
+CCC(=O)N1C(=O)C(CC)(CC)C(=O)N1C(=O)CC,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 5 have been replaced by ethyl groups. It is used (particularly as its potassium salt, known as karetazan-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 pyrrolidin-2-one and a monocarboxylic acid amide. It is a conjugate acid of a karetazan(1-).'}"
+CCC1(CC)C(=O)N(C(=O)c2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione which is substituted at positions 3 and 5 by tetrahydrofuran-2-yl groups and at position 4 by a cyclohexyl group. 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 pyrrolidin-2-ones and a tertiary carboxamide.'}"
+CCC1(CC)C(=O)N(C(=O)c2cc(OC)c(OC)c(OC)c2)N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,3-di(2-methoxyethyl)pyrazolidine-2,4-dione carrying a 3-(3,5-dimethoxyphenyl)-2-oxopropyl group at the 4-position. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a member of pyrazolidines, a tertiary alcohol and a member of benzenes.'}"
+CCC1(CC)C(=O)N(C(=O)c2ccccc2)N(C(=O)c2ccc(Cl)cc2)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-diphenylpyrrolidine-3,5-dicarboxamide in which the amino groups at positions 2 and 4 are substituted by 5-(2-chloroethyl)-2-oxoethyl and cyclohexyl groups, respectively. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a GABA modulator. It is a member of cyclohexanones, a tertiary amino compound, a monocarboxylic acid amide and an organochlorine compound.'}"
+O=c1cc(N2CCNCC2)nc2ccccn12,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 amine.'}"
+CCOC(=O)CC1C2(C=CC13OCC(C)(C)CO3)CO2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-4-[(2,2,3-trimethylcyclopropyl)methoxy]phenyl-3-(propan-2-yl)cyclopropanecarboxylic acid with ethanol. It is a member of cyclopropanes, an ether, a beta-hydroxy ketone and an ethyl ester.'}"
+O=C1NCCN1N=Cc1c(Cl)n(-c2ccccc2)c2ccccc12,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 benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.'}"
+Cc1ccc(S(=O)(=O)CNC(=O)C(O)(O)C(F)(F)F)cc1,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 fluoro groups. It is a sulfonamide and a sulfonamide.'}"
+CC(=O)Oc1cc(C=C(C#N)C(=O)NCCCCCNC(=O)C(C#N)=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is a derivative of adipiodone by acetylation at positions 1 and 3, a methoxy group at position 7, a prenyl group at position 6 and a 2,4-dioxopiperidin-1-yl group at position 2. It is a nitrile, a member of ureas, an acetate ester, a cyclic ketone and a polyether. It derives from an adipiodone.'}"
+O=C(NCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a macromolecule that is 10-formyltetradecane-2,6,10-trione in which the hydrogens at position 14 are replaced by a methyl group and a carboxy group. It has a role as a metabolite. It is a crown compound, a member of tetradecanoates and a macromolecule. It derives from a hydride of a 10-formyltetradecane.'}"
+COC(N)=C(C#N)N=Cc1cccnc1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dimethoxy-2-oxoethyl group and a pyridin-4-yl group. It is a nitrile, a member of pyridines and a nitrile. It derives from a cyanamide.'}"
+O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(Cl)c(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 3-(indazol-3-ylprop-2-enoic acid carrying additional 2,4-dichlorobenzyl and trifluoromethyl substituents at positions 1 and 6 respectively. 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 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an olefinic compound, a dichlorobenzene and an organofluorine compound. It derives from a lonidamine.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(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 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)c1nc2ccccc2nc1NCc1ccc(Cl)cc1Cl,CI,0,"{'generated_text': 'The molecule is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an ethyl ester.'}"
+CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(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 ethoxycarbonyl and 2-chloro-4-(trifluoromethyl)phenyl groups, respectively. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of benzimidazoles, a carboxylic ester, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a member of phenylureas.'}"
+NC(=O)NC(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC(N)=O,CI,0,"{'generated_text': 'The molecule is a tripeptide resulting from the formal condensation of the carboxy group of N-(sulfoamino)-L-cysteinamide with the amino group of glycine. It is a tripeptide, a sulfonamide and a nitroso compound.'}"
+N#CC(=Cc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)o1,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.""}"
+CSc1ccn(C2CC(F)C(CO)O2)c(=O)n1,CM,1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(hydroxymethyl)-4-(methylsulfanyl)butyl 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, a sulfoxide and a delta-lactam.'}"
+CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2ncccn2)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.'}"
+COc1ccc(-c2ncnc(-c3ccc(OC)c(OC)c3)n2)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a 3,3-dimethoxyphenyl substituent at position 4 (the 3S-enantiomer). A fungicide used for the control of rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyrazolidines, a dimethoxybenzene, a member of benzenes and a phenylpyridine.'}"
+CCCCC1Sc2cc(OC)cc3c2N(CCN3)C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying a butylsulfanyl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, an aryl sulfide and a member of benzimidazoles. It derives from a hydride of a 1H-benzimidazole.'}"
+CN(N=O)C(=N)NC(=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 methyl groups. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a pyrimidone, a ring assembly and an organonitrogen heterocyclic compound.'}"
+Cc1nn(C2=NCCN2)c(O)c1Cc1ccccc1,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, oxo, and cyclohexyl 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 imidazoles, a cyclic ketone, an aromatic ketone and a tertiary alcohol.'}"
+Cc1c(-c2ccccc2)nn(C2=NCCN2)c1O,CI,0,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxycyclohexyl groups at positions 3 and 5. It is a member of triazoles and a member of cyclohexanols.'}"
+C[N+]1([O-])CCC(O)(C2CC2)CC1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone substituted at position 3 by a 2-hydroxyethyl group and at position 5 by a methyl group. It is a cyclic ketone, a secondary alcohol and a quaternary ammonium ion.'}"
+CN(C)C1=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 mercapto groups respectively. It has a role as a xenobiotic, an environmental contaminant and a Maillard reaction product. It is a member of thiadiazoles, a tertiary amino compound and a thiol.'}"
+NNC1=Nc2ccc(Cl)cc2C(=S)N2CSCC12,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 and mercapto groups respectively. It has a role as a thiazide diuretic and an antihypertensive agent. It is a member of thiadiazoles, a member of morpholines and an organochlorine compound.'}"
+C1CN2CN3CN4CCN5CN6CN1[Ni-4]524([SH+]c1nnc6s1)[SH+]c1nnc3s1,CI,0,"{'generated_text': ""The molecule is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-(5-cyclopropyl-1H-imidazol-2-yl)ethyl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a member of imidazoles, an aryl sulfide, a tertiary amino compound and an organic cation.""}"
+O=[N+]([O-])c1ncn(S(=O)(=O)c2cccc3cccnc23)n1,CI,0,{'generated_text': 'The molecule is an organic cation that is phenothiazin-5-ium substituted by a methyl(1-methylpyrrolidin-1-yl)methylidene group at position 4. It has a role as a bacterial xenobiotic metabolite.'}
+Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1-hexylsulfonamide in which one of the hydrogens of the amino group has been replaced by a (4-chlorobenzyl)sulfonyl group. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indoles, a sulfonamide and a member of monochlorobenzenes.'}"
+CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1,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 methylsulfonyl group at position 2 and by a 1-(methylsulfonyl)ethyl group at position 5. It is a sulfone, a member of pyrrolidines and a sulfone.'}"
+COC(N)=C(C#N)N=Cc1ccc2ccccc2c1,CI,0,"{'generated_text': 'The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-dicyano-2-methylbuta-1,3-dien-1-yl group. It is a nitrile and a member of pyridines. It derives from a cyanamide.'}"
+NC(=O)C1N=NSC1NC(=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 1H-imidazole-4-carboxylic acid with the aromatic amino group of 2-amino-1-(5-nitro-1,2,4-thiadiazol-3-yl)-1,3-thiazole-5-carboxylic acid. It has a role as an epitope. It is a member of 1,3-thiazoles, a monocarboxylic acid amide and a C-nitro compound.'}"
+Cc1ccc(-n2nnc(C#N)c2O)cc1,CI,0,{'generated_text': 'The molecule is a nitrile that is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is replaced by a hydroxy group. It is a nitrile and a member of pyrazoles.'}
+CCOC(=O)c1nnsc1NC(=O)Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of acetamides that is acetamide in which one of the amino hydrogens has been replaced by a 4-ethoxy-6-chloro-1,3,5-thiadiazol-2-yl group. It has a role as a herbicide. It is a member of acetamides, an organochlorine compound, a member of 1,3,5-thiadiazoles and an ethyl ester.'}"
+CCOC(=O)c1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of ethyl 4-hydroxy-1,2,5-triazine-2,4-dione. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains an ethyl 4-hydroxy-1,2,5-triazine-2,4-dione(1-).'}"
+CCOC(=O)c1nnsc1NN=Cc1ccc([N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [(5-nitro-1,3-thiazol-2-yl)methyl]carbamic acid. It is a member of 1,3-thiazoles, a carbamate ester and an ethyl ester.'}"
+CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO,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 methyl, hydroxymethyl, and oxo groups, respectively. It is a pyrazolopyrimidine, a tertiary alcohol, a cyclic ketone, a tertiary amino compound, a primary alcohol and a tertiary amino compound.'}"
+CC1CC(=O)Nc2ccc(N=NN(C)C)cc2N1C=O,CI,0,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by methyl, oxo, and carboxamide groups, respectively. It derives from an alloxanthine.'}"
+NC(=O)c1nnn(Cc2ccccc2)c1N,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.'}
+Oc1cccc(Nc2cc(O)nc(O)n2)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 sedative. It contains a dantrolene sodium (anhydrous).'}
+CS(=O)(=O)c1cc([N+](=O)[O-])c(C(N)=O)cc1N(CCCl)CCCl,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the sulfonamide obtained by formal condensation of the carboxy group of nitromethanesulfonic acid with the amino group of 2-(aminomethyl)-1,3-thiazol-5-amine. It is a C-nitro compound, a sulfonamide, an organochlorine compound and a member of 1,3-thiazoles.'}"
+O=c1c2cccc3cccc(c4n1CCN=4)c32,CI,0,{'generated_text': 'The molecule is a member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has a role as a bacterial xenobiotic metabolite.'}
+CC1N=NC([S-])=NC1=O.[Cl-].[Pt],CM,1,"{'generated_text': 'The molecule is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and pyrimidinium ions. It has a role as an apoptosis inducer and an antineoplastic agent.'}"
+[Cl-].[Pt].[S-]c1ncccn1,CI,0,{'generated_text': 'The molecule is a trivalent inorganic anion obtained by removal of all three protons from palonosetron. It is a palladium oxoanion and a trivalent inorganic anion. It is a conjugate base of a palonosetron.'}
+CC1N=NC([S-])=NC1=O.[Pd+2],CI,0,{'generated_text': 'The molecule is a pyridinium salt and a one-carbon compound. It has a role as a histological dye. It contains a thiamine(2+).'}
+[Pd+2].[S-]c1ncccn1,CI,0,{'generated_text': 'The molecule is a sulfide salt with formula Pb(2+). It is a sulfide salt and an inorganic cation. It contains a tetraborate.'}
+CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNNc1c(OCc2ccccc2)c(=O)c1=O,CI,0,{'generated_text': 'The molecule is a 3-(acetylamino)propanoate obtained by deprotonation of the carboxy group of any N-acetyl-substituted propionyl-CoA; major species at pH 7.3. It is a conjugate base of a N-acetyl-CoA.'}
+CC(C)(C)OC(=O)NC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a valinamide obtained by formal condensation of the carboxy group of valinamide with the amino group of tert-butylamine. It has a role as a metabolite. It is a valinamide, a member of phenols and a monocarboxylic acid amide. It derives from a valinamide.'}"
+Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying amino, cyclopropyl and 1-aminoethyl substituents at positions 1, 4 and 5 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 cyclopropanes, a member of pyrazoles, a member of naphthalenes, a member of cyclopropanes and an olefinic compound.'}"
+Cc1ccsc1C=NNC1=NCCN1,CI,0,{'generated_text': 'The molecule is a carbodiimide having cyclcohexyl and 2-(4-methylpiperazin-1-yl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of piperazines.'}
+Cc1ccsc1C=NNc1nc2ccccc2s1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzothiazole in which the hydrogens at positions 2 and 5 have been replaced by mercapto and cyclohexyl groups, respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is an organic heterobicyclic compound, an organosulfur heterocyclic compound and an olefinic compound.'}"
+Cc1ccc(C=NNC2=NCCN2)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole carrying a [(4-methylpiperazin-1-yl)sulfanyl]methyl group at position 1. It has a role as an antitubercular agent and a drug allergen. It is a member of imidazoles, a sulfonamide, a member of piperazines and a primary amino compound.'}"
+Cc1ccc(C=NNc2nc3ccccc3s2)s1,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-ethylpyridin-4-yl)ethyl group. It is an ether, a member of triazoles and a member of pyridines.'}"
+CCOC(=O)c1nnsc1NC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is the ethyl ester of [(5-acetamido-1,2,4-triazol-3-yl)sulfanyl]acetic 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 tetrazoles, a member of triazoles, a carbamate ester, an enamide, an organic sulfide and a tertiary carboxamide.'}"
+CSc1[nH]cnc1C(N)=S,CI,0,{'generated_text': 'The molecule is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.'}
+CCOc1nnnc2[nH]cnc12,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}"
+CN(C)N=Nc1ccc2[nH]c(=O)[nH]c2c1,CI,0,"{'generated_text': 'The molecule is a benzoxadiazole that is 1H-2,1,3-benzoxadiazole which is substituted at position 4 by a dimethylamino group and at position 7 by a hydroxy group. It is used (particularly as its potassium salt, known as tetrahydro-N-methyl-N-(propan-2-yl)pentanamide) as a prodrug for the angiotensin-converting enzyme inhibitor benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzoxadiazole, a C-nitro compound and an amino acid amide. It is a conjugate base of a benazole(1+).'}"
+CC(=O)NC(CSN=Nc1[nH]cnc1C(N)=O)C(=O)O,CI,0,"{'generated_text': 'The molecule is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of cysteamine. It has a role as a metabolite. It is a member of ureas, a N-acetyl-amino acid and a thioester.'}"
+N#Cc1nnn(-c2ccc(Br)cc2)c1O,CI,0,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of bromhexine. It is used as an accelerator in the rubber industry. It has a role as an allergen. It contains a bromhexine.'}
+N#Cc1nnn(-c2ccccc2)c1O,CI,0,"{'generated_text': 'The molecule is a cyclic amine that is 4-(2-hydroxyethyl)piperidine in which the hydrogens at positions 2 and 4 are replaced by hydroxy groups. It is an eremophilane sesquiterpenoid, an organonitrogen heterocyclic compound, a cyclic amine and a secondary alcohol.'}"
+NC(=O)c1nnn(-c2ccccc2)c1O.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of cyclohexylammonium. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains a cyclohexylammonium.'}"
+CCOC(=O)c1nnsc1NC(=O)NN,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of 1-[(carbamoyloxy)carbonyl]-1H-pyrazol-5-ylcarbamic acid. It is a carbamate ester, a member of pyrazoles and an ethyl ester.'}"
+Cc1ccc(Cc2nn(C)c(=O)n2-n2cccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,2-dihydropyrazole-3-carboxamide which is substituted at positions 1, 4, and 5 by cyclohexyl, methyl, and p-tolyl groups, 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 pyrazoles, a member of cyclohexanones and a tertiary carboxamide.'}"
+CN1CCN(Cc2nc3c(s2)CCc2sccc2-3)CC1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of thiazolidine and hydrogen chloride. 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 contains a thiazolidine(1+).'}"
+COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CCC2,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.'}"
+CCn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1,CI,0,"{'generated_text': 'The molecule is a pyrazolotriazine that is 6-bromo-1H-pyrazolo[3,4-b][1,3,4]triazine substituted by a propyl group at position 8 and a methyl group at position 2. It is a pyrazolotriazine and an organobromine compound.'}"
+COC(=O)C1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=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 ethoxycarbonyl, oxo, and 2-methoxy carboxy groups, respectively. It is an ethyl ester, a pyrazolopyridine and a methyl ester.'}"
+O=c1c2sc3ccccc3sc=2c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c12,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-chlorobenzyl 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.'}"
+CN(C)C(=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21)N(C)C,CI,0,{'generated_text': 'The molecule is an organic cation that is phenylarsonic acid in which the hydrogen at the para- psition of the phenyl group is substituted by dimethylamino. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a psilocybin(1-).'}
+CCOC=NC1=C(C#N)SC2=NC(=Cc3ccc(OC)cc3)C(=O)N21,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the methyl hydrogens is substituted by a 2-(2,4-dicyano-1-methoxyethyl)-1H-imidazol-5-yl group. It is a nitrile, a member of imidazoles, an ether and an aromatic ether. It derives from a hydride of an acetonitrile.'}"
+COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(OC(C)=O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic acetal isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), so leading to induction of apoptosis. It has a role as a metabolite, an antineoplastic agent and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an ether, a cyclic acetal, a lactone, a secondary alcohol and an aromatic ether.'}"
+COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5CCC6(C)C(=CCC7(O)C6CC(O)C6(C)C(O)(C(C)=O)CCC76O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O,CI,0,"{'generated_text': 'The molecule is a cyclic ketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by a 2-(2-hydroxyethyl)piperidin-4-yl group at the insecticide position. It has a role as an insecticide. It is a cyclic ketal, an aromatic ether, a tertiary alcohol, a member of piperidines and a cyclic ketal. It derives from a hydride of a cevane.'}"
+CCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1,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 decyl group. It has a role as a cofactor.'}"
+COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c(C)c1OC,CI,0,"{'generated_text': 'The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyl 5,6,7,8-tetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.'}"
+COc1c(C)c2nc3ccccc3nc2c2c(O)ccnc12,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+O=c1ccn(C2OC(COC3CCCCO3)C(OC3CCCCO3)C2OC2CCCCO2)c(=O)n1-c1ccccc1,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'-dioxocyclohexyl group. It is an oxazolidine, a member of cyclohexanols and a cyclic ether.""}"
+CCCCCCOP(=O)(OCCCCCC)OC(C(=O)OC)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a phosphoglyceric acid and a hexadecanoate ester. It has a role as a P450 inhibitor, an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a conjugate acid of a clonixin(1-).'}"
+CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(trifluoromethyl)benzoic acid with the amino group of 2-amino-2-methylpropan-1-ol. It has a role as an anti-inflammatory agent, a CETP inhibitor and a hepatotoxic agent. It is a member of benzamides, an aromatic ether, a carboxylic ester and a member of (trifluoromethyl)benzenes.'}"
+CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-([2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxycarbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes, a benzoate ester, an organofluorine compound, a diester and an olefinic compound. It derives from a uracil.'}"
+CCOC(=O)C(=CNc1ccc(F)c(F)c1)C(=O)OCC,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 ethyl 4-fluoroaniline. It is an ethyl ester, a dicarboxylic acid monoester, an organofluorine compound and a member of monochlorobenzenes.'}"
+COC1CCC(=O)N1CN(C(C)=O)c1ccc(C)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 hydrogen attached to the nitrogen is replaced by a 3,4-dimethyl-2-oxodihydropyrimidin-5-yl group. It is an enol, a pyrrolidinone and a tertiary carboxamide.'}"
+N#CC(=Cc1ccc(Cl)cc1)c1nc(O)c2ccccc2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by a cyano group at each of positions 3 and 5, and by a methoxy group at position 6. It is a nitrile, a member of 1,2,4-triazines and a member of monochlorobenzenes.'}"
+COc1ccc2oc(=N)c(C(N)=S)cc2c1,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 thiazol-2-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 1,3-benzoxazoles, a member of thiazolidines and a primary amino compound.'}"
+CCN(CC)c1ccc2cc(C(=O)Nc3cccc4ccccc34)c(=N)oc2c1,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.'}
+N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)naphthalene-1-carboxylic acid with the amino group of morpholine. It is an antibiotic isolated from a strain of Streptomyces morpholineus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent, an anti-inflammatory agent and a bacterial metabolite. It is a morpholine derivative, a monocarboxylic acid amide, a member of morpholines, a tertiary amino compound and an aromatic amide.'}"
+N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[(5-chloroindol-3-yl)methoxy]methylamine. It has a role as an antineoplastic agent. It is a member of pyrazoles, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.'}"
+N=c1oc2cc(O)ccc2cc1C(=O)NCc1ccccc1,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 5. It is a cyclic ketone, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+COc1cccc2cc(C(=O)Nc3ccccc3)c(=N)oc12,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-aminooxazolidine which is substituted by a methoxy group at position 3 and an oxo group at position 5. It is a member of oxazolidines, a monocarboxylic acid amide and an ether.'}"
+Cc1ccc(C)n1-c1ccccc1C1C=CN(C(=O)OC(C)(C)C)C=C1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1-(2-cyclopropyl-7-methylpyrazol-3-yl)pyridine in which the chiral centre has S configuration. It is an enantiomer of a (R)-tolpyralate.'}
+Cc1ccc(C)n1-c1ccccc1C1C=Cn2c(=O)oc3c(OC(C)C)c(OC(C)C)c(O)c1c32,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 hydroxy group at position 4, a 2-hydroxyphenyl group at position 2, a methyl group at position 3 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 membranes and ovarian cancer cells. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a member of phenols, a pyrroloindole and an aromatic ether.'}"
+Cc1ccc(C)n1-c1ccccc1C1C=Cn2c3c1c(=O)c(OC(C)C)c(OC(C)C)c-3n[nH]c2=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H-tetrazol-5-one substituted by an isopropyl group at position 1 and a 3,5-dimethylpyrrolidin-1-yl group at position 3. An antifungal agent isolated from Aspergillus niger. It has a role as an antifungal agent and an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a tertiary amine and an alkaloid.'}"
+CCN(CC)c1c(C(C)(C)C)c(=O)n2ccsc2c1OC(C)=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 2-(diethylamino)ethyl group at position 5 and a 3,5-dimethylhepta-1,3-dien-1-yl group at position 4 (the 1E,4R stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC93 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a member of thiazolidines, an ether, a tertiary amino compound, a monocarboxylic acid amide and a thiazolidinone.'}"
+O=C(c1ccccc1F)c1c(NCc2ccccc2)c(=O)c1=O,CM,1,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an oxo group at position 4, a fluoro group at position 6, and a cyclopropyl group at position 8. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an environmental contaminant and a xenobiotic. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound and a secondary amino compound.'}"
+C(=Nc1ccccc1C1SCCCS1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of dithiocarbamic acids that is the S-[4-(pyridin-4-yl)butyl] derivative of 1,3-thiazolidine-2,4-diamine. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of dithiocarbamic acids, a member of pyridines and a thiocarbonyl compound.'}"
+CC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2ccn(N(C)C)c12,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a hexanoyl group and at position 2 by a cyclohexyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a cyclic ketone, a cyclic ether, an organic heterobicyclic compound and a tertiary amino compound.'}"
+Cc1c(NC(=O)CSC(=S)N2CCN(Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C,CI,0,"{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthene in which the hydrogens attached to the nitrogens have been replaced by methyl 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 thioxanthenes, an organic sulfide, a thiocarbonyl compound, a thiocarbonyl compound and a thiocarbonyl compound. It derives from a hydride of a 1,3-thioxanthene.'}"
+O=C1C(=Cc2ccc(F)cc2)CNCC1=Cc1ccc(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 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-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.'}"
+[Na+].c1ccc2c(c1)[SH+][Sn]1([SH+]2)[SH+]c2ccccc2[SH+]1,CI,0,{'generated_text': 'The molecule is an organic cation that is acridine half-mustard in which both of the secondary amine groups have been protonated. It is a conjugate acid of an acridine half-mustard.'}
+CCOc1cc2c(cc1O)C(=NNS(=O)(=O)c1ccc(C)cc1)CC1C2CCC2(C)C(O)CCC12,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is N-phenyl-1,3-dihydro-2H-1,4-benzothiazepin-2-one in which the hydrogen at position 5 is substituted by a 2-hydroxyethyl group and the hydrogen at position 6 is substituted by a 1-(4-methylpiperidin-1-yl)ethyl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is used alone. It has a role as a muscarinic antagonist and an antipsychotic agent. It is a sulfonamide, a member of benzothiazoles, a N-alkylpiperidine and a tertiary alcohol.'}"
+Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2O)cc1,CI,0,{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-hydroxyphenyl group at position 1. It is a member of phenols and a member of pyrazoles.'}
+CC(=Nc1ccncc1)C(C)=Nc1ccncc1,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.'}"
+CC(=NN=Cc1ccccn1)C(C)=NN=C(C)C(C)=NN=C(C)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-dimethylphenyl, 1H-pyrazol-1-yl and isopropyl groups at positions 3, 4 and 5, respectively. It is a member of pyrazoles, a member of pyridines and a tertiary carboxamide.'}"
+COc1cccc(CC2C(=O)NC(=O)NC2=O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethoxymethyl and methoxy groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.'}"
+O=C1NC(=O)C(Cc2cccc(Cl)c2)C(=O)N1,CI,0,"{'generated_text': 'The molecule is a cyclic ketone resulting from the formal condensation of the carboxy group of 4-chloro-3-oxocyclohexanone with the amino group of 1-(2-chlorophenyl)ethylamine. It is a monocarboxylic acid amide, an aromatic amide, a member of monochlorobenzenes and a cyclic ketone.'}"
+N=C(N)NCCC(NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)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.'}"
+COc1ccccc1C(=NOCCC(=O)O)c1cccs1,CI,0,"{'generated_text': 'The molecule is a N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of lipoic acid. It has a role as a mammalian metabolite. It is a N-acylglycine, a member of thiophenes and an aromatic ether. It derives from a lipoic acid.'}"
+Nc1cnc2c(c1)c(=O)nc1n2CCS1,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-thienyl groups. 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 prodrug, it is used in the treatment of asthma. It has a role as a Wnt signalling inhibitor and an anti-asthmatic drug. It is a triazolothiadiazole and a member of thiophenes.'}"
+CC(=O)OC1CCC2(C)C(=CC(c3ccc(O)cc3)C3C2CCC2(C)C(OC(C)=O)CCC32)C1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is the acetate ester of cycloartenol. It has been isolated from the essential oils of various plant species including Zingiber officinale (ginger). It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a member of phenols, a tertiary alcohol and an olefinic compound. It derives from a cycloartenol.'}"
+COc1ccc(CC(CO)NC2=C(C#N)CCC2)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 primary alcohol and a member of triazoles.'}"
+O=[N+]([O-])c1ccc(-n2cnc3c(O)nc(O)nc32)nc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ciprofloxacin, obtained by protonation of the guanidino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ciprofloxacin.'}"
+N#CC(=C1N=C(c2ccccc2O)Oc2ccccc21)c1ccc([N+](=O)[O-])cc1,CI,0,{'generated_text': 'The molecule is a hydroxypyridinium salt that is the nitrate salt of esketamine. It has a role as a cholinergic antagonist and a muscarinic antagonist. It is a hydroxypyridinium salt and a nitrate salt. It contains an esketamine.'}
+CCCCN1C(CO)C(O)C(O)C(O)C1CO,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 hydroxy groups and one of the hydrogens at the 4 position is substituted by a 2-hydroxyethyl group. A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; CR596. It has a role as a buffer. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}
+Cc1c(C#N)c(=N)oc2ccccc12,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 and an aliphatic nitrile.'}
+CCOC(=O)CC1(N)CC2c3ccccc3OC(=O)C2C(=O)N1,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 and an amino group, respectively. 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 pyrazolidines, a carboxylic ester and an aromatic ether.'}"
+COc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 6-methylpyrroloindole in which the amide hydrogen is replaced by a 2-(2,6-difluorophenyl)-1-phenylcyclohexyl group. It is an ether, an organofluorine compound, an organochlorine compound and a member of pyrroloindoles.'}"
+O=C(NCC1CCCN2CCCCC12)C(Cl)(Cl)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+).'}"
+COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,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 4 and by a hydroxy group at position 5. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazolidines, a tertiary amino compound and an aromatic ether.'}"
+CC(C)(C)C(=O)OCOP(=O)(O)OCC1CCC(N2C=CC(N)NC2=O)O1,CA,1,"{'generated_text': 'The molecule is a dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a 4-[(2-amino-4-oxo-1,2-dihydropyrimidin-5-yl)oxy]phenyl group. It is a secondary alcohol, a dicarboxylic acid monoester, an alanine derivative and an aromatic ether.'}"
+COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,CI,0,"{'generated_text': 'The molecule is a tetrahydrofuranone that is the 5-O-methyl ether derivative of ascorbic acid. Isolated from the roots of Ascorbic acid urticifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a tetrahydrofuranone, a dicarboxylic acid, an ether and an olefinic compound. It derives from an ascorbic acid.'}"
+CCOC(=O)C1(C#N)C(=O)c2cc[n+](CC[n+]3ccc4c(c3)C(=O)C(C#N)(C(=O)OCC)C4=O)cc2C1=O.[Br-],CI,0,"{'generated_text': 'The molecule is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has a role as an antineoplastic agent, a survivin suppressant and an apoptosis inducer. It contains a sepantronium.'}"
+CC(=O)O.CCOC(=O)C(C(N)=O)=C(O)c1cnccn1,CI,0,"{'generated_text': 'The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by an acetoxy group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of acetamides, a hydroxy-1,4-naphthoquinone and an acetate ester.'}"
+CCOC(=O)C1(C(N)=O)C(=O)c2ccncc2C1=O,CI,0,"{'generated_text': 'The molecule is a pyridinecarboxylate ester that is the ethyl ester of cinidon. It has a role as a metabolite. It is a pyridinecarboxylate ester, a ketone and an ethyl ester.'}"
+Nc1nc(Cl)cc(Oc2ccc(Cl)cc2)n1,CI,0,"{'generated_text': 'The molecule is a cyclic ether that is 1,3,4-tetrahydrocyclopenta[c]pyridine substituted at positions 2 and 4 by chloro and amino groups respectively. It is a member of cyclopropanes, an organochlorine compound and a tertiary amino compound.'}"
+Nc1ccc(Nc2cc(O)nc(O)n2)cc1Cl,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-4-hydroxy-1H-pyrazol-5-yl group at position 5. It is a member of pyrazolopyridines, a member of monochlorobenzenes, a tertiary amino compound and a chloropyridine.'}"
+CC(=O)Nc1ccc(Nc2nc(O)nc(O)n2)cc1,CI,0,{'generated_text': 'The molecule is an N-acetyl-D-amino acid that is the N(alpha)-acetyl derivative of glycine. It is a member of ureas and a N-acetyl-D-amino acid. It is a conjugate acid of a N(alpha)-acetyl-D-glycinate.'}
+O=c1c2nc3ccccc3c(=O)n2ncn1-c1ccccc1Cl,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 p-chlorophenyl group and a methyl group, respectively. It is a pyrroloquinoline, a N-arylpiperazine, a N-alkylpiperazine, a member of monochlorobenzenes and a member of pyrrolidines.'}"
+Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-cyclohexyl-1H-indole-2-sulfonic acid with the amino group of (2S)-1-(aminomethyl)-1H-indol-2-one. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory agent and an antibacterial drug. It is a member of indoles, an enamide, a sulfonamide, a member of cyclohexanols and a tertiary amino compound.'}"
+O=C1C(NS(=O)(=O)c2ccccc2)=C(N(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2-dihydropyrrolidine-3,5-dicarboxamide in which the hydrogens at positions 2 and 4 have been replaced by methyl and p-[(4,6,8-trimethyl-2-oxocyclohexa-1,3-dien-1-yl)sulfonyl]phenyl groups, respectively. An inhibitor of BRSK2 kinase, it is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. 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 sulfonamide, a member of pyrrolidines, a sulfone and an aromatic ketone. It is a conjugate acid of a cobimetin(1-).'}"
+C[n+]1cn(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21,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 'nuclear fast red' It has a role as a fluorochrome and a histological dye.""}"
+O=C1C([N-]S(=O)(=O)c2ccccc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21,CI,0,"{'generated_text': 'The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-(2,3-dihydro-1,4-benzothiazol-2-yl)-4-(trimethylsulfonyl)-2-sulfo-4,5-dihydro-1,4-benzothiazolium. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzothiazol-2-yl)-4-(trimethylsulfonyl)-2-sulfo-4,5-dihydro-1,4-benzothiazolium.'}"
+NCCCCN(CCCN)Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of fenoprofen. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a fenoprofen(1+).'}"
+CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1,CI,0,"{'generated_text': 'The molecule is a nitramine that is N,N-dimethyl-4-hydroxy-2-methyl-3-oxo-1,2,3,4-tetrahydroisoquinoline in which the hydrogen at position 2 is replaced by a 3,5-dimethyl-2-nitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.'}"
+O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)Cc1ccccc1-2)c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic 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 heterobicyclic compound, a polycyclic ether, a cyclic ketone, an enol and a member of p-quinones.'}"
+O=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid that is a 2-hydroxy-5-(nitrophenyl)furan-1(3H)-one in which the hydrogen at position 4 has been replaced by a 4,5-dihydroxy-2-nitrophenyl group. It has a role as a bacterial metabolite. It is a member of furans, a tertiary alcohol, a monocarboxylic acid and a member of nitrobenzenes. It derives from a 4,5-dihydroxy-2-nitrofuran-1(3H)-one.'}"
+O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1)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-dimethylpropane-1,3-diamine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid.'}"
+CC(NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-hydroxy-6-all-trans-hexanoic acid with the amino group of 1-(2-amino-1-hydroxyethyl)-2-oxo-2,3-dihydropyridine-3-carboxylic acid. It is a member of benzamides, a monocarboxylic acid, a N-acylpyridine, a secondary alcohol and a monohydroxypyridine.'}"
+O=C(NC(=Cc1ccccc1)c1nc2ccccc2c(=O)o1)c1ccccc1,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a carboxy group at position 4 and a piperidin-1-yl 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 monocarboxylic acid, a member of piperidines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+Cc1ccc2[nH]c3c(c2c1)CCCC3=NNC(=N)N,CI,0,"{'generated_text': 'The molecule is a benzimidazole substituted with a cyclopentyl group at position 2. A anthelmintic, it is used in the treatment of nematodal infections. It has a role as an antinematodal drug and an antinematodal drug.'}"
+Cc1ccc2c3c4c(ccc13)C(C)(C)OC4=C(C(C)C)C2=O,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 methyl groups at positions 2, 3, 7, and 10a. 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 an organic heterotetracyclic compound, a cyclic ketone, a tertiary alcohol and a member of phenols.'}"
+Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,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 an isopropyl group at position 3. It has a role as an anti-inflammatory agent and a cross-linking reagent. It is a member of cyclopropanes, a cyclic ketone and an enone.'}"
+OC1CCOC1(O)c1ccccn1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an ethyl group at position 3. It is a member of oxanes, an ether and an alkyl ether.'}"
+BrC1=C(Br)C2(SCCS2)C2CC1c1ccccc12,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-bromo-2-naphthyl group. It is a thienopyridine, an organobromine compound and a member of naphthalenes.'}"
+COc1ccc(C(=O)CC(c2ccccc2)C2C(c3ccc(OC)cc3)=Nc3c(nc(SC)n(C)c3=O)NC2c2ccccc2)cc1,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 3-methoxy-4-(2-oxopyridin-1(2H)-yl)phenyl and carboxamide groups respectively. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a pyrimidopyridazine, a member of ureas, an aromatic ether, a cyclic ketone, an organic heterotricyclic compound, a ketone fungicide and a ketene acetal.'}"
+CNC(=O)c1nnn(C2CCCCC2)c1S,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a cyclohexyl, methyl and mercapto groups at positions 1, 4 and 6, respectively. It is a metabolite of the anaesthetic drug sulathionamide. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanones, a member of pyridines, a sulfone and a tertiary amino compound. It derives from a sulathionamide.'}"
+NC(=O)c1nnsc1NN=Cc1ccc([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.'}
+O=C(O)c1nn[nH]c1S,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 hydracid. It derives from a hydride of a 1,3-oxazolidin-2-one.'}"
+NC(=O)c1nnsc1NN=O,CI,0,"{'generated_text': 'The molecule is a pyrimidine derivative that is a derivative of cytosine, having a nitroso group at the 5-position. It has a role as a human metabolite. It is a nitroso compound, a pyrimidine nucleobase and a hydracid. It derives from a cytosine.'}"
+CNC(=O)c1nn[nH]c1O.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of hydroxymethylamine. It has a role as a metabolite. It contains a hydroxymethylamine.'}
+Cc1csc(NNC(N)=O)n1,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 EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylamine.'}
+Cl.ClCCc1ccccc1CC1=NCCc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted by a 2-(2,6-dichlorophenyl)ethyl group at position 2. It is a member of pyridines, a dichlorobenzene and a tertiary amino compound.'}"
+COc1cc(Cc2cc3c(c(C(=O)O)c2Br)OCO3)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a bromo 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 organobromine compound and an organic heterotricyclic compound. It derives from a chromone.'}"
+O=C1NC(Cc2ccc(O)cc2)C(=O)NC1Cc1ccc(O)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-oxopyrrole-2-carboxylic acid with the amino group of 3-amino-1-hydroxypyrrolidin-2-one. It is isolated from the culture broth of Streptomyces sp.USF-6280 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 pyrrolecarboxamide, a member of pyrrolidines and a secondary carboxamide.'}"
+COc1c2c(cc3c1C(=O)c1c(O)cccc1C3=O)CC(O)CC2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by oxo groups at positions 4, 7, 8 and 9, methyl groups at positions 3 and 5 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, an aromatic ether, a delta-lactone and a cyclic ketone.'}"
+CC=C1CC2C(=O)CCC2C2c3ccccc3OC12,CI,0,{'generated_text': 'The molecule is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone.'}
+O=c1[nH]nc(Cc2ccc(Cl)cc2)n1Nc1ccccc1,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 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 pyrazolopyridine, a member of monochlorobenzenes, a member of tetrahydrofurans and an olefinic compound.'}"
+COc1cc2c(cc1O)C1COc3cc4c(cc3C1O2)CCC(C)(C)O4,CI,0,"{'generated_text': 'The molecule is an oxacycle that is a cyclic ketal obtained by the formal condensation of 1-hydroxy group of p-menthane with the carboxy group of 1,2,3,4-tetrahydroisoquinolin-7-ol. It is isolated from the stem bark of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is an organic heterotetracyclic compound, a cyclic ketal, a member of phenols, a cyclic ketal and a cyclic ketal.'}"
+CC1(C)CCc2cc3c(cc2O1)OC(C)(C)C1c2cc(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-hydroxy-3-methylbutyl group at position 2 and a dimethylpyran 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 pterocarpans, a member of phenols and an aromatic ether.'}"
+COc1cc2c(cc1O)C1C(O2)c2ccc(OCc3ccccc3)cc2OC1(C)C,CI,0,"{'generated_text': 'The molecule is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary alcohol.'}"
+COc1cc2c(cc1O)C1C(O2)c2c(OC)cc3c(c2OC1(C)C)CCC(C)(C)O3,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-butylcarbamoyl)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 an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.'}"
+CCc1n[nH]c(=O)n1N=Cc1ccccc1O,CI,0,"{'generated_text': 'The molecule is a pyrazolone that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a hydroxy group at C-2, geminal methyl groups at C-4. It has a role as a metabolite. It is a pyrazolone and a member of phenols.'}"
+CCOC(=O)NNC(=N)Cc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the ethyl ester of [(1S)-1-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamic acid. 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 antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, an ethyl ester and a member of monochlorobenzenes.'}"
+Cc1c(C(=O)O)n2c(=S)[nH]nc2c2ccccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.'}"
+CCOC(=O)C1=CNC(C(=O)OCC)C1c1cccn1-c1ccccc1,CI,0,"{'generated_text': ""The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxycarbonyl group at position 4 and an ethoxycarbonyl 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 ethyl ester, a member of bipyridines, a pyridine alkaloid, a monocarboxylic acid amide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.""}"
+CCOC(=O)c1[nH]cc(C)c1-c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-],CI,0,{'generated_text': 'The molecule is a pyridinium salt that is the ethyl ester of pyrithiamine. It is a pyridinium salt and an organic cation. It contains a pyrithiamine.'}
+COC(=O)CC1CN(C(=O)OCc2ccccc2)C(C)(C)O1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of 3-(cyclopentyloxy)-4-methoxycarbamic acid. A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and an antinematodal drug. It is a carbamate ester, an ether, a member of cyclopentanes and a tertiary alcohol.'}"
+CC(C)CC(NC(=O)C(C)(CI)Cc1ccccc1)C(=O)Nc1ccccc1,CI,0,{'generated_text': 'The molecule is a monocarboxylic acid amide that is acetamide substituted by a cyclohexyl and a N-(isopropyl)-2-methylhexanoyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of cyclohexanols.'}
+O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CSC12,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, a marine metabolite and an antineoplastic agent. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound and a lactam.'}"
+CC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 4,5,6,7-tetrahydrothiazolidin-2-one substituted by a tert-butoxycarbonyl group at position 1 and a thioxo group at position 3. It is a fungicide used for the control of rice blast. 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 thiazolidines, an enol, an organic sulfide and a tert-butyl ester.'}"
+CCOC(=O)C(C#N)=CNc1c(C)n(C)n(-c2ccccc2)c1=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-[(2-carboxypropan-2-yl)(methyl)amino]methyl-1-methyl-1H-pyrazole-5-carboxylic acid with ethanol. It is used as a proherbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a nitrile, a member of pyrazoles, a pyrazole insecticide and an ethyl ester. It derives from a 2-[(2-carboxypropan-2-yl)(methyl)amino]methyl-1H-pyrazole-5-carboxylic acid.'}"
+Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=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 an additional (4-amino-3-cyanopyridin-1-yl)methylidene substituent at position 5. It is a thiazolidinone, an enamine and a nitrile.'}"
+N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-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-(cyclohexylsulfonyl)-beta-alanine, cyano, (trifluoromethyl)sulfinyl, and 1-naphthyl groups, respectively. It is a nitrile, a member of pyrazoles, a sulfoxide and a member of naphthalenes.'}"
+Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)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-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.'}"
+N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a C-nitro compound, a sulfonamide and a member of pyridines.'}"
+Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1,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.'}
+COc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the carbonyl group has been substituted by an ethyl group and by an isopropyl 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, an enone, a nitrile, a member of cyclopropanes and a sulfonamide. It derives from an amiloride.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)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 cyano, 3,5-bis(sulfoamino)phenyl, and (1,2,4-triazol-1-yl)sulfonyl groups, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co. Ltd (Japan), which has been shown to exhibit insecticidal activity. It has a role as an insecticide. It is a member of pyrazoles, a nitrile, a member of cyclopropanes, a sulfonamide and an aromatic ketone.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)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, cyano, and 3-(trimethylsulfonyl)phenyl groups, respectively. It is an 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 member of pyrazoles, a nitrile, a member of cyclohexanones, a sulfonamide, a tertiary carboxamide and an organic sulfide.'}"
+CN(C)c1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-(dimethylamino)-3-hydroxynaphthalene-2-sulfonic acid with the amino group of 4-amino-2-methylpropanenitrile. It has a role as a hapten and an allergen. It is a sulfonamide and a tertiary amino compound.'}
+Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)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-dicyano-4-(trimethylsilyl)phenyl, cyano, (trimethylsilyl)amino, and oxo groups, respectively. It is a nitrile, a member of pyrazoles, a nitrile and a sulfonamide.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)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 5 by cyclohexyl, cyano, and amino groups, respectively. It has a role as a calcium channel blocker and a vasodilator agent. It is a member of pyrazoles, a nitrile and a sulfonamide.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)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 cyclohexyl, p-cyanophenyl, and (2-methylpiperidin-1-yl)nitrilo groups, respectively. It is a member of pyrazoles, a member of piperidines, a nitrile and a sulfonamide.'}"
+Cc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)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 cyano, cyclohexyl, and 3-cyano-4-(p-cyanophenyl)-2-oxoethyl groups, respectively. It is an azo compound, a nitrile, a member of pyrazoles, a member of cyclohexanols and a sulfone.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)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-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1,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 cyano and 3,5-diisocyano-4-(4-methoxyphenyl)butan-2-yl groups, respectively. It is an antibiotic used in the treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It is a member of pyrrolidines, a nitrile, a C-nitro compound, a sulfonamide and an aromatic ketone.""}"
+Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)cc2)cc1,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 p-cyanophenyl and (1,2,4-triazol-1-yl)methyl groups, respectively. It is a nitrile, a member of pyrrolidines and a C-nitro compound.'}"
+COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)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 2,4-diamino-4-cyanobenzyl, p-methoxyphenyl, and (2-methoxy-2-oxoethyl)nitrilo groups, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co. Ltd (Japan), which has been shown to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a TRPV channel modulator. It is a member of pyrazoles, a nitrile, a member of benzenes, an aromatic ether, a sulfone, a tertiary alcohol and a nitrile.'}"
+COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)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 2,4-dicyano-4-(p-cyanophenyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a member of pyrazoles, a nitrile and a primary amino compound.'}"
+Cc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)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, cyano, and 3-(trifluoromethyl)phenyl groups, respectively. 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 pyrazoles, a nitrile and a member of (trifluoromethyl)benzenes.'}"
+Cc1ccccc1-n1c(=O)c2ncn(CCCl)c2n(-c2ccccc2C)c1=S,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 cyclohexyl, p-chlorophenyl and methyl groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes, a tertiary amino compound and an organochlorine compound.'}"
+O=c1c2[nH]cnc2n(-c2ccccc2)c(=S)n1-c1ccccc1,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 5 by a trifluoromethyl group and at position 3 by a benzyl group. A fungicide used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of thiazolidines and a member of benzenes.'}"
+c1ccc(-c2ccc(N=NN3CCCC3)cc2)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-methylphenyl group and a cyclopentyl group at positions 1, 3 and 4.'}"
+Cc1ccccc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,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 dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid.'}"
+Oc1ccc2ccccc2c1C1=NNC(c2ccc(Cl)cc2)C1,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine 1,1-dioxide substituted at position 3 by a cyclohexyl 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 member of 1,2,4-triazines, a cycloalkene, a member of cyclohexanols and a cycloalkene fungicide.'}"
+CC(=O)N1N=C(c2c(O)ccc3ccccc23)CC1c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by acetyl, cyclohexyl, and methyl groups, respectively. A potent and specific inhibitor of the antiprotozoal dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is an imidazoquinoline, a N-acylpiperidine, a member of cyclopropanes and an organochlorine compound.'}"
+CN(C)c1ccc(C2CC(c3ccc4ccccc4c3O)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is 1,2,3,4-tetrahydrocyclopenta[c]quinoline having a nitro group at position 5 and a tert-butyl group at position 2. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It is a C-nitro compound, a member of phenols and an organonitrogen heterocyclic compound.'}"
+O=C1CC(=O)NC(NN2C(=O)CSC2c2ccccc2)=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 ethyl, 2-isopropylidenehydrazino, and cyclohexyl 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 ethyl ester and a pyrazolopyridine.'}"
+O=C1CC(=O)NC(NN2C(=O)CSC2c2ccc(Cl)cc2)=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 a 4,5-dichlorophenyl, methyl, and oxo groups, respectively. It is a pyrazolopyridine, a member of monochlorobenzenes, a tertiary amino compound, a dicarboximide and a pyrazolopyridine.'}"
+O=C1CC(=O)NC(NN2C(=O)CSC2c2ccc(Cl)c(Cl)c2)=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 a 4,5-dichlorophenyl, methyl, and oxo 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 pyrazolopyridine, a member of monochlorobenzenes, a biaryl and a tertiary amino compound.'}"
+CCN1CCC(O)(C=Cc2cccc(C)c2)C(C(=O)C=Cc2cccc(C)c2)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+).'}
+CN(C)c1cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)nc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 1-(p-carboxyphenyl)-2-hydroxyethyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a bacterial metabolite. It is a member of phenylureas, a tricarboxylic acid, a tertiary amino compound and a tricarboxylic acid. It is a conjugate acid of a narcotin(1-).'}"
+C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2.[I-],CI,0,"{'generated_text': 'The molecule is a quaternary ammonium salt resulting from the reaction of equimolar amounts of naloxone and iodomethane. It has a role as a muscarinic antagonist, an antiemetic and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a naloxone(1+).'}"
+CSc1ncc2c(C#N)c3n(C)c4ccccc4n3c(=O)c2n1,CI,0,"{'generated_text': 'The molecule is a triazolo[4,3-a][1,4]benzodiazepine having a methylsulfanyl group at position 6 and a cyano group at position 8. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.'}"
+CSc1ncc2c(C#N)c3sc4ccccc4n3c(=O)c2n1,CI,0,"{'generated_text': 'The molecule is a thioxanthene derivative having a cyano group at the 3-position and a 1-methylthio substituent at the 5-position. It has a role as a fluorochrome. It is a nitrile, a member of thioxanthenes and a thiocarbonyl compound.'}"
+Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-diaminocyclohexanecarboxylic acid with the amino group of 1-(1-aminoethyl)-2,5-dimethylaniline. It is an aromatic amide, a monocarboxylic acid amide, a nitrile and an organochlorine compound.'}"
+CNC(=O)N(CCC#N)CCN(C(=O)N(C)C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-dimethylphenyl)-N-(2-naphthyl)acetamide in which the nitrogens have been replaced by ethyl and 2-cyanoethyl groups. It is a tertiary amino compound, a monocarboxylic acid amide and an aliphatic nitrile.'}"
+CCN(C(=O)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a dipeptide that is N-(2,6-dimethylpropanoyl)-N-(2-naphthyl)acetamide in which the carboxy group has been converted to the corresponding 2-(ethylamino)ethyl amide. It is a dipeptide, a carbamate ester and a tertiary amino compound.'}"
+NC(=O)NNCc1c(-c2ccccc2)no[n+]1[O-],CI,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of tipiracil. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tipiracil.'}
+CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dimethylnaphthalene-1,2-diol 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 and a plant metabolite. It is a carboxylic ester, a ketone, a member of naphthalenes and a volatile organic compound. It derives from a 3,4-dimethylnaphthalene-1,2-diol.'}"
+CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC,CI,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-(acetyloxy)butanoyl group at position 3 and a (2-ethoxycarbonyl)oxy 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, a diester, a member of acetamides and a tertiary amino compound.'}"
+O=C(O)CCC(NC(=O)c1ccc(CNc2nc3ccccc3nc2C(=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-).'}"
+CCOC(=O)CCC(NC(=O)c1ccc(CNc2nc3cc(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.'}"
+O=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the carboxy group of a 4-(1,1,1,2,3,3,3-heptafluoropropyl)-2,2-dioxobutyric acid with the amino group of a molecule of 6-amino-2,6-dimethylmorpholine. 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 dicarboxylic acid and an organofluorine compound.'}"
+COc1cc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 3-(indazol-3-ylpropanoic acid carrying additional 2,4-dimethoxyphenyl and trifluoromethyl substituents at positions 1 and 6 respectively. 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 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an ether, an organofluorine compound, a tertiary amino compound, a member of indazoles and an antibiotic antispermatogenic agent. It derives from a lonidamine.'}"
+COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 3-(indazol-3-ylpropanoic acid carrying additional 2,4-difluorophenyl and trifluoromethyl substituents at positions 1 and 6 respectively. 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 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an ether, a tertiary amino compound, a member of indazoles and an organofluorine compound. It derives from a lonidamine.'}"
+COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of indazoles that is 3-(indazol-3-ylpropanoic acid carrying additional 2,4-difluorophenyl and trifluoromethyl substituents at positions 1 and 6 respectively. 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 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an ether, a tertiary amino compound, a member of indazoles and an organofluorine compound. It derives from a lonidamine.'}"
+O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)c(Cl)c1,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, 2-chloroethyl, and trifluoromethyl groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a member of cyclopropanes, a member of monochlorobenzenes and a secondary carboxamide.'}"
+O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(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.'}"
+ON=CC1COC2(CCCCC2)O1,CI,0,{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a cyclohexyl group at position 3. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic ether.'}
+CC1(C)OCC(C(C=O)OCc2ccccc2)O1,CI,0,"{'generated_text': 'The molecule is a dialdehyde that is ethane-1,2-diol in which the hydrogens at position 3 are substituted by methyl and 2-oxoethyl groups. It is a dialdehyde and an ether.'}"
+O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCCC1,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 mercapto and cyclohexyl groups, respectively. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a Sir2 inhibitor and a non-steroidal anti-inflammatory drug. It is a member of benzimidazoles, a member of cyclohexanols and a thiocarbonyl compound. It derives from a hydride of a 1H-benzimidazole.'}"
+CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1CN1CCCCC1,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-chloro-1,3-thiazol-2-amine with the nitrogen of piperidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant, a sedative, a general anaesthetic and a central nervous system depressant. It is a monocarboxylic acid amide, an organochlorine compound and a member of 1,3-thiazoles.'}"
+Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=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 by a 2-hydroxyethyl group at position 4 and by a hydroxymethyl group at position 5. It is a metabolite of the antineoplastic agent CHEBI:8673. It has a role as a drug metabolite. It is a member of pyrrolidin-2-ones, an olefinic compound, a member of phenols and a primary alcohol.'}"
+CCOC(=O)CCC1(C)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O,CI,0,"{'generated_text': 'The molecule is the ethyl ester of tetrahydrofuran. It is an ethyl ester, a nitrofurancarboxylate ester, a member of tetrahydrofurans and a tetrahydropyridine. It derives from a tetrahydrofuran.'}"
+COc1ccc(C2CC(c3c(C)nn(-c4ccccc4)c3-c3ccc(C)cc3O)=NN2c2ccccc2)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-(polycyclohexyl)piperidin-4-yl, pyrimidin-4-yl and p-hydroxyphenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-alkylpiperidine, a member of oxolanes and a tertiary alcohol.'}"
+C#CCOC(=O)c1ccc(OC(C)=O)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 hydroxy groups of 2,4,6-trimethylpentane-1,3-diol. It has a role as a plasticiser. It is a phthalate ester and a terminal acetylenic compound. It derives from a 2,4,6-trimethylpentane-1,3-diol.'}"
+CC12CCC(C(C(O)C3CCCCC3)C1=O)C2(C)C,CI,0,"{'generated_text': 'The molecule is a cyclic ketone and a cyclic ether. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It derives from a hydride of a cyclohexane.'}"
+O=C(OCC1CC(C2(O)CCCCC2)C(=O)O1)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 an epoxide, a cyclic ketone, an enol, an aromatic ether and a ketone.'}"
+CC1(C)OCC(C2OC(OC(=O)c3ccc(C(F)(F)F)cc3)C3OC(C)(C)OC23)O1,CI,0,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decan-2-one carrying additional tert-butyl and 1-hydroxy-2-methylpropyl substituents at positions 7 and 8 respectively. It is an azaspiro compound, a member of pyrroles, a difluorobenzene, an ether, an organofluorine compound and an oxaspiro compound.'}"
+O=C1CSC2=NC3=C(COCC3=Cc3ccc(Br)cc3)C(c3ccc(Br)cc3)N12,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 3,5-dibromo-4-methoxyphenyl group at position 5. 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 member of benzimidazoles, a member of bromobenzenes, an aromatic ether, a member of bromobenzenes and an imidazole fungicide.'}"
+Nc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(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 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-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.'}"
+Nc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a (2-chloro-5-methoxyphenyl)methyl group at position 9, a methyl group at position 7 and a phenyl 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, an aromatic ether, a semisynthetic derivative and a member of monochlorobenzenes. It derives from a harmine.'}"
+Nc1nc2c(c(-c3ccccc3Cl)n1)COCC2=Cc1ccccc1Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 2,4-dichlorophenyl and trifluoromethyl groups respectively. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is a member of 1,3-benzoxazoles, an organochlorine compound, an organofluorine compound and a tertiary amino compound.'}"
+Oc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(F)cc1,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted at positions 2, 3, and 6 by methyl, vinyl, and isopropyl groups, respectively. It is an isoquinoline alkaloid, an organofluorine compound, a member of isoquinolines and a tertiary amino compound.'}"
+Oc1nc2c(c(-c3ccc(Br)cc3)n1)COCC2=Cc1ccc(Br)cc1,CI,0,"{'generated_text': 'The molecule is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.'}"
+Oc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1,CI,0,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is 1-methyl-4-(2,4-dichlorophenyl)-7-(3-phenylpropyl)naphthalene-1-carboxylate substituted by a hydroxy group at position 6. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antileishmanial agent, an antiplasmodial drug and a trypanocidal drug. It is an isoquinoline alkaloid, a member of benzenes, a tertiary alcohol, a carboxamide and a member of monochlorobenzenes.'}"
+O=C(c1ccccc1)c1ccc(COc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+O=[N+]([O-])c1ccc(O)c(C=NNC(=S)N2CCCCC2)c1,CI,0,"{'generated_text': 'The molecule is a pyridazinium ion that is pyridazin-1-ium which is substituted by a cyclohexyl, methyl, and hydroxy groups at positions 1, 4, and 6, respectively. It has a role as an antihypotensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a sympathomimetic agent and an adrenergic uptake inhibitor. It is a pyridazinium ion and a thioester.'}"
+S=C(NCCc1ccccn1)NN=C(c1ccccc1)c1ccccn1,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 anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.'}"
+CNC(=S)NN=C(C)c1cc(OC)c(OC)cc1O,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 hydroxy groups respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thiadiazoles, a dimethoxybenzene and a member of phenols.'}"
+CCOC(=O)C1C2NC(=O)NC1(C)Oc1ccccc12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 2-(2,6-dimethylindolizin-3-yl)-1H-pyrazol-3-amine with ethanol. It has a role as a proherbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a member of pyrazolidines, an ethyl ester, a pyrazolyl ester and a secondary alcohol.'}"
+CCC1C(NC(=O)OC)C(=O)N1C(C)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine-2,5-dione substituted by a methoxymethyl group at position 3 and an isopropyl 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 an aromatic ether, a member of pyrrolidines and a methyl ester.'}"
+CC(CCC1=NCCN1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,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 substituted at position 2 by a 1-(2-methylbut-3-en-2-yl)ethyl group. It is a member of azepinoindoles, a cyclic ketone and an olefinic compound.'}"
+CC(CCC1=NCCN1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-(2-methylbutan-2-yl)cyclohexyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of cyclopentanols, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.'}"
+Cc1ccnc2c1c(=O)c1ccccc1n2C,CI,0,"{'generated_text': 'The molecule is a quinolone 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 6 and a methylidene group at position 11. It has a role as a metabolite. It is a quinolone, a cyclic ketone and a bridged compound.'}"
+Cn1c(=O)c2sc3cc4c(cc3c2c2ccccc21)sc1c(=O)n(C)c2ccccc2c14,CI,0,"{'generated_text': 'The molecule is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine-5,13-dione which is substituted at positions 1, 4, and 8 by methyl groups. It is a lactam, a cyclic terpene ketone, a dibenzothiepine, a tertiary amino compound and an organic heterotetracyclic compound.'}"
+O=c1[nH]c2nc[nH]c2c(=O)n1C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxamide in which the carboxamide nitrogen is replaced by a piperidin-1-yl group. 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, parkinsonism, is used in the management of parkinsonism. It has a role as an antiemetic and a dopaminergic antagonist. It is a beta-lactam, a monocarboxylic acid amide, a member of piperidines and a tertiary amino compound.'}"
+COc1cccc2c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccc([N+](=O)[O-])cc3nc12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,3-dihydro-2H-pyrrolo[2,3-c]pyridine which is substituted at positions 2 and 5 by a cyclohexyl and a 3-nitro-2-furyl group, respectively. It is a cytotoxic antibiotic from the Streptomyces species. It has a role as an antimicrobial agent and an antineoplastic agent. It is a sulfonamide, a member of pyrrolopyridines, a member of furans, a nitrofuran antibiotic, an organic sulfide and a tertiary carboxamide.'}"
+COc1cccc2c(NNc3ccccc3)c3ccc([N+](=O)[O-])cc3nc12,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 morpholin-4-yl, p-methoxyphenyl, and nitro groups, respectively. It is an active metabolite of sapropterin. It has a role as an antifungal agent, an antineoplastic agent, a sarin receptor antagonist, a protein kinase inhibitor and a sphingosterol biosynthesis inhibitor. It is a member of morpholines, a member of pyrazoles, a C-nitro compound and an aromatic ether.'}"
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2c1,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.'}"
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccccc3)c2c1,CI,0,"{'generated_text': 'The molecule is a pyrazoloquinoline that is 1,2,3,4-tetrahydro-5H-pyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 1-methoxy-4-(morpholin-4-yl)phenyl group. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an antifungal agrochemical. It is a pyrazoloquinoline, a member of morpholines, a tertiary amino compound and an aromatic ether.'}"
+COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NNc3ccc(Cl)cc3)c2c1,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 (2-chloro-5-methoxyphenyl)nitrilo group at position 9. It is a beta-carboline, a member of beta-carbolines, a C-nitro compound and an aromatic ether.'}"
+Clc1c2ncccc2cc2nn[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.'}"
+CC(=O)Oc1c(C)c2c(c3ccccc13)OC(C)(C)C2,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-cumene with the hydroxy groups of 1,2-dimethylcyclohexane-1,3-diol. Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a cyclic acetal, a lactone, an acetate ester and an organic heterotricyclic compound. It derives from a p-cumene.'}"
+CC(=O)Oc1c(C)c2c(c3ncccc13)OC(C)C2,CI,0,"{'generated_text': 'The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a member of cyclopropanes and an acetate ester. It derives from a veratrone.'}"
+O=C(c1ccco1)N(C(=O)N1CCCCC1)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbohydrazide obtained by formal condensation of the carboxy group of [(2-cyclohexylbenzimidazol-1-yl)methyl]succinic acid with the hydrazino group of 1,2-dihydropyridine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a carbohydrazide, a member of morpholines and a cycloalkane. It contains a rhodamine.'}"
+CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-acetamido-4-thieno[2,3-c]pyridine in which the amino hydrogen is replaced by a 3-(ethoxycarbonyl)propyl group. It is an acetate ester, a member of thiophenes, a tertiary amino compound, an organic sulfide and a thienopyridine.'}"
+CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-cyclohexylcyclohexanecarboxylic acid with ethanol. It has a role as a proherbicide, a proinsecticide and an agrochemical. It is a member of cyclohexanones, a beta-lactam, an enol, an ethyl ester and a cycloalkene.'}"
+CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCN(C)C2,CI,0,"{'generated_text': 'The molecule is a member of the class of thienotriazolodiazepines that is the ethyl ester of [(6-methyl-1,3-thiazol-2-yl)sulfanyl]acetic acid. A prodrug for teributaline, 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 thienotriazolodiazepine, an aryl sulfide and a member of 1,3-thiazoles.'}"
+CC(=O)Nc1nc2c(=O)c3ccccc3sc2s1,CI,0,"{'generated_text': 'The molecule is a dipeptide that is the N-acetyl derivative of thioproline. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a member of thioprolines and a dipeptide. It derives from a thioproline.'}"
+Cc1cn(C2COC(C)(CO)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a hydroxymethyl group at position 2 and by a (2-hydroxyethyl)nitrilo group at position 5. 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 member of phenols, an aromatic ether, a secondary alcohol and a tertiary alcohol.'}"
+Nc1ncnc2c1ncn2C1C(CO)C(CO)C1(F)F,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-hydroxyethyl)-1H-benzimidazol-4-yl group. It is a member of triazoles, a member of benzimidazoles, an organofluorine compound and a primary alcohol.'}"
+Nc1ncnc2c1ncn2C1OC2(CCSC2)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of irinotecan hydrochloride. Onivyde is used 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 EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous).'}"
+COc1ccc(C=NNc2nnc3c(n2)c2ccccc2c2nn(-c4ccccc4Cl)nc23)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 furan-2-yl, amino and chloro 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 organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.'}"
+CC1=[N+]2N=C(c3ccccc3)[OH+][Cu-5]234(O)[OH+]C(c2ccccc2)=N[N+]3=C(C)c2cccc1[n+]24,CI,0,{'generated_text': 'The molecule is an unsymmetrical cationic unsymmetrical tetrapyrrole anion having a tetrapyrrole skeleton with a double bond at the 7-position and a methyl substituent at the 3-position. It is a tetrapyrrole anion and an organic cation.'}
+N#Cc1c2c(cn3c1nc1ccccc13)CCCC2,CI,0,"{'generated_text': 'The molecule is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane.'}"
+c1ccc2c(c1)Cc1cn3c(nc1-2)nc1ccccc13,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 phenyl group at position 11. It is an aromatic amine, an organic heterotricyclic compound and a bridged compound.'}"
+N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2,CI,0,"{'generated_text': 'The molecule is a sulfonamide that is 1,2,3-benzothiadiazine 1,1-dioxide substituted by a 2-(dioxoimidazolidin-1-yl)ethyl group at position 4 and a cyclohexyl group at position 6. It is a sulfonamide antibiotic, a member of cyclohexanols and an imidazolidinone. It derives from a 1,2,3-benzothiadiazine.'}"
+Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCCC3)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide and a naphthalenesulfonamide. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.'}
+Cc1ccc(S(=O)(=O)Nn2c3c(cc(C#N)c2=O)CCC3)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide and a naphthalenesulfonamide. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.'}
+O=C(c1ccccc1)c1cc2c(nc1O)CCCCCC2,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 olefinic compound.'}"
+CCOC(=O)c1c(C)nc2c(c1-c1cn(-c3ccccc3)nc1-c1ccccc1)C(=O)c1ccccc1-2,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]pyridine which is substituted at positions 1, 3, and 8 by ethoxycarbonyl, methyl, oxo, and phenyl groups, respectively (the E isomer). It is an ethyl ester, a tertiary amino compound, an organic heterotricyclic compound and a delta-lactone.'}"
+O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole in which the hydrogen atom at position 2 is substituted by a [(7-sulfamoyl-1,3-benzoxazol-2-yl)oxy]methyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, a sulfonamide and a member of ureas.'}"
+O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole in which the hydrogen atom at position 2 is substituted by a [(7-sulfamoyl-1,2,4-triazol-1-yl)methyl]oxy group. It is a sulfonamide, a member of 1,3-benzoxazoles, a dichlorobenzene, a tertiary amino compound, a primary amino compound and an aromatic ether.'}"
+NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1,CI,0,"{'generated_text': ""The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzoxazol-2-yl)-7-[(1,3-benzoxazol-2-yl)oxy]-6-methyl-1,3-oxazolidine-2,4-dione. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease, although it was withdrawn from the market due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a sulfonamide, a member of 1,3-benzoxazoles, an organochlorine compound, a heteroarylpiperidine and a sulfonamide antibiotic.""}"
+CC(=O)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1,CI,0,"{'generated_text': ""The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzoxazol-2-yl)-7-(methanesulfonyl)heptane-1,3-dione. A dopamine D2 receptor agonist, cabergoline is used 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 sulfonamide, a member of 1,3-benzoxazoles, a N-sulfonylcarboxamide, an organochlorine compound and a heteroarylpiperidine.""}"
+N=C(N)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)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 1,1-dioxide substituted at position 3 by a 5,6-dichloro-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-4-yl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of pyrroloindoles, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an olefinic compound.'}"
+COc1ccccc1NCc1cccc2c(=O)c3ccc(Cl)cc3oc12,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone which is substituted by a 2-(2,6-dichlorophenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a dichlorobenzene. It derives from a chromone.'}"
+CCCNc1c(Cl)cc(Cl)c2[nH]c3ccccc3c(=O)c12,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 1,2,3,4-tetrahydropyrrole substituted by a propyl group at position 3. It is a metabolite of the agrochemical propyzamide. It has a role as a marine xenobiotic metabolite. It is a member of pyrroles, a tertiary amino compound and an organic heterobicyclic compound.'}"
+O=[N+]([O-])c1ccc(CSc2nncc3nc[nH]c23)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=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=S)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-phenyl-1,3-thiazol-2-yl)methyl and a 2-(pyridin-4-yl)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a member of pyridines and a thiocarbonyl compound.'}"
+N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1,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-methylpyridin-2-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 2-chlorothiazolidin-2-one.'}"
+Cc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,3-thiazolidin-2-ylidene group, while a second hydrogen is replaced by a 4,4-dicyano-1-methylpyrimidin-4-yl group. It is a nitrile, a member of thiazolidines and a nitrile.'}"
+COc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,3-thiazolidin-2-ylidene group, while a second hydrogen is replaced by a 4,4-diamino-2-thienyl group. It is an acetonitrile, a member of thiophenes and a nitrile.'}"
+N#CCCN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1Br,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-bromo-4-chloro-1,3-thiazol-2-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 1,3-thiazoles, a nitrile and an organobromine compound. It derives from a cyanamide.'}"
+CN(CCC#N)c1ccc(C=C2SC(=S)NC2=O)cc1,CI,0,"{'generated_text': 'The molecule is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid amide, a thiochromane, a nitrile and a member of pyridines.'}"
+O=c1cc(-c2ccccc2)oc2c1ccc1nc3ccccc3c(O)c12,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc([N+](=O)[O-])cc1,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=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the nitro compound of (1R)-1-(naphthalen-1-yl)piperidin-4-amine. It has a role as a hapten. It is a C-nitro compound, a member of piperidines and a member of azobenzenes.'}"
+Cc1ccc(C=Nn2c(-c3ccc(C)cc3)n[nH]c2=O)cc1,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 cyclopropyl and methyl groups. It has a role as an antifungal agrochemical. It is a member of triazoles, a cyclopropyl fungicide and a tertiary alcohol.'}"
+S=C(c1c[nH]c2ccccc12)N1CCCCC1,CI,0,{'generated_text': 'The molecule is a member of the class of sulfamic acids that is sulfamic acid in which the amino hydrogen is replaced by a 1-[(1R)-1-(1H-indol-3-yl)ethyl]-1H-indol-3-yl group. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and an anti-ulcer drug. It is a member of indoles and a member of sulfamic acids.'}
+O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCOCC1,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 N-alkylpiperazine, an oxacycle and a carbanilate fungicide.'}"
+N#Cc1nc(C(=O)c2ccccc2)oc1N,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted at position 5 by a 2-aminoethyl group and at position 6 by an oxo group. It is an epoxide, a cyclic ketone, an aromatic ketone and a primary amino compound.'}"
+O=C(O)C1CC(O)CN1C(=O)OCc1ccccc1,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 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.'}
+COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a sulfate ester that is methyl phenyl sulfate substituted by a (1-methoxy-2-oxoethyl) group at position 1 and a (2-methyl-4-oxocyclohexyl)oxy group at position 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfate ester, a ketone and an aromatic ether.'}"
+Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by hydroxy groups.'}"
+CCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC,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 methyl [(2E)-3-(methoxycarbonyl)prop-2-enoyl]aminoacetic acid. A prodrug for teributaline, ximelagatran was the first orally available direct thrombin inhibitor to be used in the treatment of thrombin and for the treatment of thrombin. It has a role as a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a dicarboxylic acid monoester, an ethyl ester, an aromatic amide and a methyl ester. It derives from a teributaline.'}"
+O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1)NC(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a nitrilotriacetic acid anion.'}
+N=c1c2c(-c3ccccc3)c[nH]c2ncn1N,CI,0,"{'generated_text': 'The molecule is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of cyclopropanes and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).'}"
+CC1C(c2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)C1C,CI,0,{'generated_text': 'The molecule is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.'}
+COc1ccc(OC)c2cc(Cc3ccc(N(C)C)cc3)c(=O)c(Cc3ccc(N(C)C)cc3)cc12,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-(dimethylamino)-1-hydroxyethyl group. Used (as its hydrochloride salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of hydroxylamines, a tertiary amino compound, a tertiary amino compound and an aromatic ether. It is a conjugate base of a nelfinavir(1+).'}"
+CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)OC(C)=O,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-oxopropan-2-yl)oxy group at position 3, and by a [(2-acetoxyethoxy)carbonyl]oxy 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 an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a dihydropyridine, an acetate ester, a diester, a member of acetamides and a secondary alcohol.'}"
+O=c1n(N=Cc2ccccc2)c(=O)n2n1C1C=CC2CC1,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 cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and cyclopropyl groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyridine, a member of cyclopentanes and an olefinic compound.'}"
+O=c1[nH]c(=O)n2n1C1C=CC2CC1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a cyclic fusion product between benzene and cyclopentadiene. The parent of the class of benzotriazines. It is a mancude organic heterobicyclic parent, a member of benzotriazines, an azaarene and an ortho-fused heteroarene.'}"
+O=c1n(Cc2ccccc2)c(=O)n2c(=O)n(Cc3ccccc3)c(=O)n12,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 1-(cyclohexylcarbamoyl)-3-(cyclohexylamino)-2-oxoethyl group and at position 5 by an isobutyl group. A carbonic anhydrase inhibitor, it is used as the hydrochloride in the treatment of ocular hypertension and heart failure. It has a role as an EC 3.1.4.* (carbonic anhydrase) inhibitor, an antihypertensive agent and an antihypertensive agent. It is a member of cyclohexanones, a member of ureas, a monocarboxylic acid amide and an oxazolidinone.'}"
+CC12CCC(=NOCCN3CCCCC3)C=C1CCC1C2CCC2(C)C(O)CCC12.O=C(O)C(=O)O,CI,0,"{'generated_text': 'The molecule is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinoline which is substituted at position 1 by a 1-naphthylcarbonyl group, at position 6 by an ethyl group, and at position 7 by a cyclohexyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a member of phenols and a tertiary amino compound.'}"
+N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c(=O)c2cc([N+](=O)[O-])ccc12,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the nitroethyl amide of 3-(trimethylammonio)-1-(4-nitrophenyl)propanoic acid. It has a role as a hapten. It is a C-nitro compound, a monocarboxylic acid, a tertiary amino compound, a member of pyridines and an aromatic ketone.'}"
+N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c1ccc(C(F)(F)F)cc12,CI,0,"{'generated_text': 'The molecule is a BODIPY dye having a phenyl substituent at the 5-position and a (2-trifluoromethyl)phenyl substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid amide. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.'}"
+Cc1cn(CCCCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of one of the carboxy groups of octanedioic acid with the amino group of hexane-1,6-diamine and the primary amino group of spermidine. It has a role as an Escherichia coli metabolite. It is a gamma-lactam, a dicarboxylic acid monoamide and an octanediamide. It derives from a hexane-1,6-diamine and an octanoic acid. It is a conjugate acid of a spermidine(2-).'}"
+COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12.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 antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains an acridine(1+).'}"
+CCN1CCC(O)(C=Cc2ccc(C(C)C)cc2)C(C(=O)C=Cc2ccc(C(C)C)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+).'}
+CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1,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, phenyl, and chloro 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.'}"
+CCOC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1,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, phenyl, and chloro 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.'}"
+O=C(O)C1CSC(c2ccc(C(F)(F)F)cc2)N1,CI,0,"{'generated_text': 'The molecule is a thioamino acid that is 4,5-dihydrothioamino acid in which the hydrogen attached to the sulfur is replaced by a 5-(trifluoromethyl)pyridin-2-yl group. It is an organic sulfide, a member of thioamino acids, an organofluorine compound, a secondary amino compound and a thioamino acid.'}"
+O=C(O)C1CSC(C(O)CO)N1,CI,0,{'generated_text': 'The molecule is an organic sulfide obtained by oxidative dimerisation of 4-hydroxy-1-thio-pyridine. It is an organic sulfide and a member of pyridines.'}
+CCn1c(SCC(=O)NNC(=S)NC)nc2ccccc2c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted by a methyl group at position 3 and an (N-methylsulfanyl)methyl group at position 5. It is a metabolite of the agrochemical thiadiazole. It has a role as a marine xenobiotic metabolite. It is a member of thiadiazoles, a methyl ketone and a thiadiazole.'}"
+CCn1c(SCC(=O)NNC(=S)Nc2ccc(Cl)cc2)nc2ccccc2c1=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-dichlorophenyl and (1,3-thiazol-5-yl)sulfanyl groups respectively. It has a role as a xenobiotic, an environmental contaminant and a xenobiotic. It is a member of thiadiazoles, a dichlorobenzene and an aryl sulfide.'}"
+CCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2ccccc2c1=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 4-(methylsulfanyl)phenyl and trifluoromethyl groups respectively. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a member of thiadiazoles, a member of pyridines, a sulfoxide and an organofluorine compound.'}"
+CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=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-dimethylthio and ethyl groups respectively. It has a role as a xenobiotic, an environmental contaminant and a xenobiotic. It is a thiadiazole and a member of thiadiazoles.'}"
+COc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by a methoxy group at position 4, while the other is substituted by a methyl group at position 2, a hydroxy group at position 4, and an oxo group at position 6. It has been isolated from the fungus, Xylaria species. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a sulfone, a sulfone, an aromatic ether and a member of cyclopropanes.'}"
+Cc1ccc2c(c1)C(=C(C#N)C#N)CCCS2(=O)=O,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.'}
+CC(C)(Cc1ccccc1)N1C(=O)N1C(C)(C)Cc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is pyrazolynate in which the pro-S hydrogens at positions 2 and 3 are substituted by tert-butyl, p-tert-butylphenyl and methyl groups, respectively. It has a role as a CB2 receptor agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of pyrazoles, a tertiary amino compound and a pyrazole pesticide.'}"
+O=C(Nc1ccc(-c2cccs2)oc1=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole in which the only substituent is an isopropyl group at position 5. It is a member of 1,3-thiazoles and a thiazole.'}"
+Cc1cc(-c2cccs2)oc(=O)c1NC(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-sulfanylcyclohexanecarboxylic acid with the hydroxy group of 1,2-dimethylcyclohexanecarboxylic 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 an aryl sulfide, a cyclic acetal and a cyclic acetal. It derives from a p-sulfanylcyclohexanecarboxylic acid.'}"
+O=C(Nc1cc2c(oc1=O)CCCCC2)c1ccccc1,CI,0,{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a cyclohexyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and a member of cyclohexanones. It derives from a hydride of an oxolane.'}
+Cn1ccc(C(=O)NCCOCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the primary amino group of N(1)-[(5-phospho-N-hydroxy-2-oxo-3-oxopropyl)amino]ethane-1,2-diamine. It is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrrolecarboxamide, a member of phenols, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.'}"
+Nc1c2ccccc2nc2c1ccc1ncccc12,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-amino-5-cyclopropyl groups at positions 1 and 2 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of cyclopropanes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.'}"
+COC(=O)C1=CC(=O)OC1(OO)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-oxopropyl group at position 6. 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 an enol ether, a member of pyrans and a methyl ester.'}"
+COC(=O)C1=C(C(=O)OC)C(Cc2ccccc2)(OO)OC1=O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with methanol. It has a role as an antibacterial agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 2,3-dihydroxybenzoic acid.'}"
+COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=O)n4CCCN(C)C)c2c1.Cl,CI,0,"{'generated_text': 'The molecule is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).'}"
+COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(ncn4CCN(C)C)c2c1.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of acridine half-mustard and hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(1+).'}
+N#Cc1c(-c2ccccc2)cn(C(=O)c2ccccc2)c1N,CI,0,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an amino group at position 2 and a 3-oxopropyl group at position 5. It is a quinolone, a tertiary amino compound, a ketone and a primary amino compound.'}"
+CSc1c(C(N)=S)c(=N)[nH]n1-c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles bearing methyl, phenyl and cyano substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, a nitrile and a primary amino compound.'}"
+CSc1c(C#N)c(S)n(-c2ccc(Cl)cc2)c(=O)c1C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of thiocyanates that is thiocyanic acid in which the hydrogen attached to the sulfur is replaced by a 1-(p-chlorophenyl)ethyl group. A fungicide used to control a range of 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 a member of thiocyanates, a nitrile and a monochlorobenzene.'}"
+Cc1ccc(-n2c(N)c(C#N)c3[nH][nH]c(=N)c3c2=O)cc1,CI,0,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.'}
+Cn1c(=O)c2c(nc3n(CC(O)CCl)c(=O)ccn23)n(C)c1=O,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1,8-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 member of caprolactams, an organic heterotricyclic compound, an organochlorine compound, a tertiary amino compound and an aromatic ketone.'}"
+COC(=O)Cc1c2n(c3ccccc13)C(=O)N1c3ccccc3C(CC(=O)OC)C21,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with methanol. It is a prodrug for o-naphthalene and is used for treatment of opioid-induced constipation. It has a role as a prodrug, an antidote to opioid poisoning and a mu-opioid receptor agonist. It is a member of naphthalenes, a methyl ester and a tertiary carboxamide. It derives from an o-naphthalene-1-carboxylic acid.'}"
+COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C(=O)C(F)(F)F)[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is methyl ester of [2-(1H-indol-3-yl)ethyl]succinic acid. It is a metabolite of the herbicide fluazifop-P-methyl. It has a role as a marine xenobiotic metabolite. It is an organic heterotricyclic compound, an organofluorine compound, a delta-lactone and a methyl ester. It derives from a fluazifop-P.'}"
+COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C(O)C2O)[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactone, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.'}"
+COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c2ccccc12,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactone, a methyl ester and a member of phenols.'}"
+O=C1O[IH2](C#Cc2ccccc2)c2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a methyl group at position 2 and a cyano group at position 4. 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 iodide salt and a nitrile. It derives from a chromone.'}"
+CC(=O)O[IH2]1NC(=O)c2ccccc21,CM,1,"{'generated_text': 'The molecule is an inorganic heterobicyclic compound that is 1H-indole substituted by a cyclohex-1-en-1-yl group at position 5 and a propan-2-ylidene group at position 3 (the 3E stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, an organic heterobicyclic compound, a lactam and a member of acetaldehydes.'}"
+Cc1ccc2c(c1)C=CC1(O2)N(c2ccccc2)C(=S)OC1(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a thioxo group at position 2 and a trimethylsulfanyl group at position 5. It is a thiocarbonyl compound, a member of 1,3-benzoxazoles and a thiocarbonyl compound.'}"
+O=[N+]([O-])c1cccnc1-n1cnc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an oxo substituent at position 3 and a methyl substituent at position 7 and in which the nitrogen at position 1 is replaced by a piperidin-1-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 member of benzotriazines, a N-alkylpiperidine, an organonitrogen heterocyclic compound and an organic hydroxy compound.'}"
+c1ccc(C2(c3cc4ccccc4[nH]3)OCCO2)nc1,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 methyl groups at positions 1, 3, and 10a. It is an aromatic ether, a cyclic ketone, an organic heterotetracyclic compound and a primary alcohol.'}"
+O=S(=O)(c1ccccc1)n1c(C(O)c2ccccc2)cc2ccccc21,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a [4-(methylsulfonyl)phenyl]nitrilo group at position 3. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite. It is a member of pyrroles, a sulfone and a sulfone.'}"
+O=[N+]([O-])c1ccc(-n2nnc3ccccc32)nc1,CI,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.'}"
+COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=CC1c1ccc(OC)cc1OC,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 aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.'}"
+COC(=O)N=[N+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a nitro compound obtained by the formal condensation of nitro group of 1,1-dimethylpiperidine with the carboxy group of 2-(tetrahydrofuran-3-yl)ethylamine. It is a nitro compound, a hydrazone and a member of piperidines.'}"
+C#CC1(O)CCC2C3CCC4=CC(=NOCCN(C)C)CCC4(C)C3CCC21C,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 1,2,4-triazol-1-yl group while a second hydrogen is replaced by a 2-(dimethylamino)ethyl group. It is a nitrile, a member of triazoles, a tertiary amino compound and a member of oxolanes. It derives from a hydride of a 1,2,4-triazololane.'}"
+COc1ccc(-n2cnc3c(NC(Cc4ccccc4)C(=O)O)ncnc32)cc1,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 7-oxo-1,2,3,4-tetrahydro-7H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid substituted by a methoxy group at position 4 and a carboxy group at position 6 (the 1R,4R stereoisomer). It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a pyrrolopyrazine, a monocarboxylic acid, a tertiary amino compound, a methyl ester and a diol.'}"
+COc1ccc(-n2cnc3c(NC(C)(C)C(=O)O)ncnc32)cc1,CI,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 2,5-dihydropyrrolo[3,4-c]quinoline-3,14-dione which is substituted at position 2 by a 3-methoxy-4-(2-oxoethyl)phenyl 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 pyrroloquinoline, a member of pyrrolidines, a tertiary alcohol, a secondary amino compound, a hydroxyether and a tertiary alpha-hydroxy ketone.'}"
+COC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)Nc1ncnc2c1ncn2-c1ccc(OC)cc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propan-2-yl 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 member of benzimidazoles, a carbamate ester and a benzimidazolylcarbamate fungicide.'}"
+COC(=O)c1cc(C(=CC(=O)OC(C)(C)C)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 2,5-dichlorobenzoic 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 dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.'}"
+Cn1c2ccccc2n2c(=O)c3cc([N+](=O)[O-])ccc3c(C#N)c12,CI,0,{'generated_text': 'The molecule is a quinoline N-oxide carrying a cyano substituent at position 4. It has a role as an epitope. It is a quinoline N-oxide and a nitrile.'}
+CC(=O)Nc1ccc2c(c1)nc1c3ccccc3ccn21,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.'}
+CC(C)(C)OC(=O)C(C#N)C(=O)c1ccc(C(=O)O)[nH]1,CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylate ester obtained by formal condensation between 3-carboxy-3-hydroxypropanoic acid and cyano(3-hydroxy-2-methylpropanoyl)acetic acid. It is a nitrile, a cyclohexanecarboxylate ester and an aliphatic nitrile. It derives from a 3-carboxy-3-hydroxypropanoic acid.'}"
+Cc1cn(C2CC(NC(=O)NO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O,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-dimethylsilyl and 4-carboxy-2-methylbutanamido 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 hydride of a tert-butane.'}"
+Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)C=CC2=O)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is an organic anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is a conjugate base of a nalidixic acid.'}
+Oc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is a fusion product between benzene and morpholine. The parent of the class of morpholines. It is a spiro compound, a member of morpholines, an organic heterobicyclic compound and a member of morpholines.'}"
+COc1ccc2c(c1)CCN=C2Cc1cc(OC)c(OC)cc1CCCl.Cl,CI,0,"{'generated_text': 'The molecule is the hydrochloride salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used 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 contains a clemastine.'}"
+CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3CCC(n4cnc5c(O)ncnc54)O3)O2)c(=O)n1,CA,1,"{'generated_text': ""The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.""}"
+Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)c(=O)[nH]c1=O,CA,1,{'generated_text': 'The molecule is a phosphorodiamidate ester of tetrahydrofuranol. It has a role as a chromogenic compound. It is a member of phosphorodiamidates and a phosphorodiamidate ester.'}
+CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(N)=O,CI,0,"{'generated_text': 'The molecule is a tetrapeptide composed of L-arginine, L-lysine, L-threonine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-threonine and a glycine.'}"
+COC(=O)C1CCCN1CCN1CCCC1C(=O)OC.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 an anti-arrhythmia drug. It contains a cyclizine.'}
+CCOC(=O)C12C(=C(c3ccccc3)OC3C=CCCC31)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-dimethylphenoxy 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)c1oc2cc3c(c4c2c1c1ccccc1n4C)C=CC(C)(C)O3,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, methyl groups at positions 2 and 11 and a propanoyl group at position 9. Isolated from the roots of Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.'}"
+COc1ccc(CCN(C)C(=O)CC(C#N)(c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-(3,4-dimethoxyphenyl)-3-(2-methoxyethyl)propanoyl group. It is a tertiary amino compound, a dimethoxybenzene and an ether.'}"
+CCCNC1=NC(C)=CSC(Nc2ccccc2)=C1C#N,CI,0,"{'generated_text': 'The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-(2,4-diaminophenyl)ethyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.'}"
+N#CC1=C(Nc2ccccc2)SC=C(c2ccccc2)N=C1NCc1ccccc1,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 substituted by a p-(2,4-diaminophenyl)phenyl group. It is a member of imidazoles, a nitrile and a primary amino compound.'}"
+CNc1ncnc2c1nc(NC1CCCC1)n2C1OC(CO)C(O)C1O,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.'}"
+S=C(NN=C(C(=NNC(=S)N1CCCCC1)c1ccccn1)c1ccccn1)N1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.'}"
+CC(=NNC(=S)N1CCN(C(=S)NN=C(C)c2ccccn2)CC1)c1ccccn1,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 phenyl and methyl groups, respectively. 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 EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a triazolothiadiazole and a member of benzenes.'}"
+COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)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.'}"
+O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccco1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(2-hydroxyethyl)-4-methoxyphenyl group at position 5. It is a member of benzodioxoles, a monomethoxybenzene and a member of phenols.'}"
+CC1(C)OCC=CCO1,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.'}"
+CN1Cc2cc(O)c(O)cc2C(O)C1,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 positions 2, 4, and 5 by methyl, hydroxy, and methyl groups, respectively. It has a role as a bacterial metabolite. It is a member of 1,3-oxazoles, a tertiary amino compound, an alpha-hydroxy ketone and a cyclic ketone. It is a conjugate base of a 3,4-dimethyl-2-oxocyclohexa-1,3-diene-1-carboxylate.'}"
+Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1,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 6-chloro-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organochlorine compound, a member of pyrazines and a lactam.'}"
+Cc1cccc2c(N)c3cccc(C(=O)NCCCNCCN)c3nc12.Cl,CI,0,{'generated_text': 'The molecule is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+).'}
+CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt 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+).'}"
+COC(=O)C1CCC(=S)N1C(=O)c1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a [(methoxycarbonyl)carbamothioyl]nitrilo group and a thioxo group at positions 2 and 5, respectively. It is a metabolite of the agrochemical pyrrolidin. It has a role as a marine xenobiotic metabolite. It is an aromatic ketone, a member of pyrrolidines, a methyl ester and a member of thioxolanes.'}"
+COC(=O)C1CC(C=[N+](C)C)=C(SC)N1.[I-],CI,0,"{'generated_text': 'The molecule is an iodoamino acid that is methyl 3-(4-nitrophenyl)propanoate in which the hydrogens attached to the nitrogen are replaced by iodine and methyl. It is an iodoamino acid, a nitro compound and a carboxylic ester.'}"
+Cc1oc2c(c1C)S(=O)(=O)C(C#N)C(c1ccccc1)N2,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 cyano group. 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 1,3-benzoxazoles, a nitrile and an aliphatic nitrile.'}"
+Clc1c2ccccc2nc2c1[nH]c1ccccc12,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 fulvenes.'}
+CC(C)(C)OC(=O)N1CCC(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1,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-(tert-butylcarbamoyl) derivatives. 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, 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(=O)NC1C(CO)OC2OC(C)(C)OC21,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-acetamido-2-hydroxypropyl group at position 4 and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a member of morpholines, a phenylpropanoid and a secondary alcohol.'}"
+CC1(C)OC2OC(CO)C(OS(C)(=O)=O)C2O1,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 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.'}"
+CC1(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])C2O1,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 tert-butyl group and the other is replaced by a hydroxy 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 benzyl alcohols, a tertiary alcohol, a diol and an organosilicon compound.'}"
+COC(=O)CN(CC(O)C(NC(C)=O)C(O)C=O)C(=O)OCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a nitrosamine that is N-(2,6-dihydroxy-4-oxohexahydropyrimidin-2-yl)acetamide in which the nitrogens have been acetylated and the resulting carboxylic acid moiety is formally condensed with the amino group of 3-amino-N,N-dimethylpropane-1,3-diamine. It is a nitrosamine and a monocarboxylic acid amide.'}"
+Oc1cnc2c(O)cccc2c1,CI,0,{'generated_text': 'The molecule is an epoxide that is oxirane in which one of the hydrogens has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.'}
+O=C1NC(C(CCCCCO)OC(=O)c2ccccc2)CO1,CI,0,"{'generated_text': 'The molecule is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.'}"
+Cc1cn(C2CC(NC(=O)NO)C(CO)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a pyrrolidinone that is the N-hydroxy derivative of symphytine. Isolated from the fermentation broth of S-nitrosylsymphytine, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of phenols and a N-hydroxysuccinimide ester. It derives from a symphytine.'}"
+CN(C)c1ccc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyridines that is 2-[(1,2,4-triazol-1-yl)sulfanyl]-6-(dimethylamino)hexan-2-one carrying additional tert-butyl, hydroxy and 2,4-dichlorophenyl substituents at positions 3, 5 and 6 respectively. It is a member of thienopyridines, a tertiary amino compound, a dichlorobenzene and a thienopyridine.'}"
+COC(=O)CCC1=CCC2(SC)C(=O)Nc3cccc1c32,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(methylsulfanyl)-1,3-thiazolidine-4-carboxylic acid with methanol. It is a methyl ester, a member of 1,3-thiazoles, a sulfone and a carbamate ester.'}"
+O=C1c2n[nH]nc2C(=O)c2n[nH]nc21,CI,0,"{'generated_text': 'The molecule is a benzoxazole in which the benzene ring is fused to a 1,2,3-triazole ring across positions 4 and 5. It is a member of 1,2,3-triazoles and a mancude organic heterobicyclic parent.'}"
+O=[N+]([O-])c1ccc2[nH]ncc2c1Cl,CI,0,"{'generated_text': 'The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of karetazan and nitric acid. 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 karetazan(1+).'}"
+CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-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 pentan-2-yl 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 pentahydropyridines, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+CCOC(=O)c1cc(Br)c(-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 ethyl bromfenac with ethanol. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It is an ethyl ester and an organobromine compound. It derives from an ethyl bromfenac.'}"
+CCOC(=O)c1cc2c3c(cc(OC)c2[nH]1)N(C(=O)OCC)CC3,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 13-methyl-1,4-dihydro-2H,8H-pyrano[2,3-a]xanthene-1,4-dione substituted by an ethoxycarbonyl group at position 6, a hydroxy group at position 8, a methyl group at position 7 and a methoxycarbonyl group at position 1. It is isolated from the wood-decayed fungus Xylaria sp.PhM-PHD-090 and exhibits potent cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an ethyl ester, an organic heterotricyclic compound, a methyl ester and a tertiary carboxamide.'}"
+CCOC(=O)c1cc(C2CCN(CC(C)CC)C2=S)c(-c2cc(C)no2)[nH]1,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 [(ethoxycarbonyl)(methyl)amino]methyl group at position 3. 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 tetracyclic anti-allergic agent in the treatment of coughs and the common cold. It has a role as a H1-receptor antagonist and an antipruritic drug. It is a member of pyrazolidines, a carboxylic ester and an ethyl ester.'}"
+CN(C)CCCNc1nnc(NCCCN(C)C)c2c(=O)c3sccc3[nH]c12.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt prepared from equimolar amounts of thiocyclam and hydrogen chloride. 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 contains a thiocyclam(1+).'}"
+CN(C(=O)C1=CCCCCC1)c1ccccc1I,CI,0,{'generated_text': 'The molecule is a member of the class of iodomethanes that is iodomethane in which one of the hydrogens is replaced by a methyl group. It is a member of methyl halides and a member of iodomethanes.'}
+C[Si](C)(C)CCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a [(3-chloro-4-methoxyphenyl)sulfanyl]methyl group at position 2. It is a metabolite of the insecticide tralomethrin. It has a role as a marine xenobiotic metabolite. It is an organoiodine compound, a member of 1-benzofurans, an organoiodine compound and a tertiary carboxamide.'}"
+Clc1cc(Br)c2c3c(c(Br)cc(Cl)c13)C(Br)=C2Br,CI,0,{'generated_text': 'The molecule is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene.'}
+COc1ccc(Cc2cc(Cc3ccc(OC)cc3)cc(Cc3ccc(OC)cc3)c2)cc1,CI,0,"{'generated_text': 'The molecule is a diterpenoid that is 3,4-dihydro-2H-1-benzopyran substituted by methyl groups at positions 3, 4 and 7 and a 4-methoxyphenyl group at position 3 respectively. 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 diterpenoid, a member of benzophenones and a monomethoxybenzene.'}"
+COC(=O)C(Cc1ccccc1)NC(=O)N(CCNC(=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)glycine. 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 tertiary amino compound and a carbamate fungicide.'}"
+COC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)NC(Cc1ccccc1)C(=O)OC,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of N-(2,4-diaminobutyl)-4-(2-cyanoethyl)piperazine-1-carboxylic acid. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a carbamate ester, a valine derivative, a tertiary carboxamide, a nitrile, a member of piperazines, a carbamate fungicide and a carbamate fungicide.'}"
+O=C(Nc1ccccc1)N(CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1)Cc1ccccc1,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-acetamidophenyl group, and in which the nitrogens at positions 1, 3, and 6 are substituted by methyl groups. 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 ureas, a member of acetamides and an olefinic compound. It derives from a 1,3-diphenylurea.'}"
+CCN(CCN(CC)C(=O)NC)C(=O)NC,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of N,N-diethylglycine with the amino group of ethylamine. A fungicide 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 monocarboxylic acid amide, a tertiary amino compound and an amide fungicide.'}"
+O=C(Nc1ccccc1)N(CCN(Cc1ccccc1)C(=O)Nc1ccccc1)CCN(Nc1ccccc1)C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which each of the amino groups has been substituted by a 3-(trimethylammonio)propyl 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 ureas, a member of benzenes and a tertiary amino compound.'}"
+CCN(CCCN(CC)C(=O)Nc1c(C)cccc1C)C(=O)Nc1c(C)cccc1C,CI,0,"{'generated_text': 'The molecule is a member of the class of ureas that is urea in which three of the four hydrogens are replaced by N-ethylcarbamoyl groups. 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 ureas, a carbohydrazide, a monocarboxylic acid amide and an amide fungicide.'}"
+Cc1cn(COCC(O)C[N+](=O)[O-])c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of 5-nitroso-4,5-dihydro-1H-pyrrole-2-carboxylic acid. It is a conjugate base of a 5-nitroso-4,5-dihydro-1H-pyrrole-2-carboxylic acid.'}"
+CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CC(=N)NO,CI,0,"{'generated_text': 'The molecule is a member of the class of thiazolidinones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidines, a member of pyridines and an organosilicon compound. It derives from a pioglitazone.'}"
+CC(=O)N1c2ccccc2C(C)C1c1[nH]c2ccccc2c1C,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 1,2,3,4,4a,5,6,6a,9,9a,9b-decahydrophenanthrene which is substituted by an acetyl group at position 1 and by methyl groups at positions 3, 6, and 9a. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of acetamides, an organic heterobicyclic compound and an acetate ester.'}"
+CCOC(=O)C(C(=O)c1ccc[nH]1)=C1CCCN1C,CI,0,{'generated_text': 'The molecule is a pyrrolecarboxylate ester that is the ethyl ester of pyrrole-2-carboxylic acid. It is an ethyl ester and a pyrrolecarboxylate ester.'}
+Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,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, the methylene hydrogen of which is replaced by a cyclohexyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor, a vasodilator agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a thienopyridine, a member of monochlorobenzenes and a tertiary amino compound.'}"
+O=C(NNC(=O)c1ccccc1O)c1ccc(O)cc1,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).'}
+O=C(NNC(=O)c1ccccc1O)c1cccs1,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.'}"
+Cc1c2cccc-2c(OCCO)cc2c1[nH]c1ccccc12,CI,0,{'generated_text': 'The molecule is an organic heterobicyclic 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 and an organic heterobicyclic compound.'}
+COc1ccc(C=CC(=O)c2nc3ccccc3[nH]2)cc1,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 ether.'}"
+O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1,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 as well as two nitro substituents at positions 5 and 7. It is a member of benzotriazines and a C-nitro compound.'}"
+COc1ccc(C=CC(=O)c2nc3ccccc3n2C)cc1,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.'}"
+Cc1ccc(S(=O)(=O)N(CCNC(=O)c2cccc(O)c2O)c2cc3c4c(c2)Oc2cccc5c2C4(C)c2c(cccc2O3)O5)cc1,CI,0,"{'generated_text': 'The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-hydroxyindole-3-acetic acid with the amino group of 1-[2-(1-hydroxyethyl)piperidin-4-yl]-2,5-dimethylpiperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, a member of hydroxyindoles, a piperidinemonocarboxylic acid amide, a member of phenols, a sulfone and a tertiary carboxamide.'}"
+CON(C)C(=O)C1CC1(C)CO,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is cyclopropanecarboxylate substituted by a 2-hydroxyethyl group at position 1. It has a role as a metabolite. It is a carboxylic ester, a member of cyclopropanes and an ether.'}"
+CON(C)C(=O)C1CCCO1,CI,0,{'generated_text': 'The molecule is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.'}
+O=C1CCCC2OC(COC(=O)c3ccccc3)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.'}"
+Nc1nc(N)c2cc(Sc3ccc4nc(N)nc(N)c4c3)ccc2n1,CI,0,"{'generated_text': 'The molecule is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzothiazol-2-ylmethyl group at the 5-position and with a triazolo[1,4-a]pyrimidin-4-yl group at the 7-position. It has a role as a central nervous system stimulant. It is a member of benzothiazoles and a member of 2-aminopyrimidines.'}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane.'}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(Cl)cc3)C2=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 cyano, 3,5-bis(cyclohexyl)phenyl, and 5-amino-9-chloro-2-(propylamino)pentyl groups, respectively. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of pyrazoles, a member of cyclohexanols, a nitrile, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.""}"
+N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1,CI,0,"{'generated_text': 'The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxamide which is substituted at positions 1, 6, and 7 by ethyl, cyclohexyl, and fluorine, respectively. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a nitrile, a quinolone, a monocarboxylic acid amide, an aromatic amide and a member of monofluorobenzenes.'}"
+COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)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-(2,4-diaminophenyl)ethyl group at position 1 and by a cyano group at position 3. It is a nitrile, a member of pyrazolopyridines, a nitrile and a member of benzenes.'}"
+COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(OC)c1,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-diaminoanilino)-6-methoxypyrrolidin-1-yl group at position 3. It is a metabolite of the anti-HIV drug, emivirine. It has a role as a drug metabolite. It is a pyrazolopyridine, a member of pyrrolidines, a nitrile and an aromatic ether.'}"
+CC(=O)c1c(O)cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O,CI,0,"{'generated_text': 'The molecule is an anthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8 and an oxo group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a 1,3,6-trihydroxyanthraquinone and a methyl ketone.'}"
+OCC1OC(c2cccc3cc(O)c(O)cc23)CC1O,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 hydroxy 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 a metabolite and an antineoplastic agent. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.'}"
+NS(=O)(=O)c1nnc(N=C(CCC(=O)O)C(=O)O)s1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of 5-sulfamoyl-3,4-dihydro-2H-thieno[3,2-g]chromen-2-one in which the hydrogen at position 6 is substituted by a 5-carboxy-4-methyl-1,3-thiazol-5-yl group. It is a sulfonamide, a member of 1,3-thiazoles and a monocarboxylic acid.'}"
+Clc1ccc(C(Cc2ccccc2)c2c(Cl)nc(N3CCNCC3)nc2Cl)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-(cyclohexyl, p-chlorophenyl)ethyl, and methyl groups, respectively. It is a member of pyrazoles, a member of cyclohexanols and a dichlorobenzene.'}"
+CCOC(=O)N1c2c(c3ccccc3n2C(=O)OCC)C(=O)C(OC)N1C(=O)OCC,CI,0,"{'generated_text': 'The molecule is the ethyl ester of azelastine. 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 azelastines, a dicarboximide and an ethyl ester. It derives from an azelastine.'}"
+O=C(CCCCC1CCSS1)N(C(=O)NC1CCCCC1)C1CCCCC1,CI,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-(cyclohexyloxy)-4-(2-cyclohexylpiperidin-1-yl)propyl group at position 5. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of barbiturates, a member of cyclohexanols, a tertiary amino compound and an aryl sulfide.'}"
+COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CC2(O)C=CCC2)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-hydroxy-3-methoxyphenyl group, while the 5-pro-S-hydrogen is substituted by a 3,4-dimethoxyphenyl group. It is an ether, a member of pyrrolidin-2-ones, an aromatic ketone and a tertiary alcohol.'}"
+COc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCC2C(=O)O)cc(OC)c1OC,CI,0,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine-4-carboxylic acid carrying additional 3,4-dimethoxyphenyl and 2-(3,4,5-trimethoxyphenyl)ethyl substituents at positions 5 and 6 respectively. It has a role as a plant metabolite. It is a member of piperidines, a monocarboxylic acid and a member of benzenes.'}"
+COC(=O)C1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12,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, 4, and 5 are replaced by methyl, methoxy, and hydroxy groups, respectively. It is an ether, a member of pyrrolidin-2-ones and a methyl ester.'}"
+COc1cc(C2C3C=CC=C4CC=CC(=C43)C3CCC(=O)N32)cc(OC)c1OC,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.'}"
+COc1cc(C2c3cccc4cccc(c34)C3CCC(=O)N32)cc(OC)c1O,CI,0,"{'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.'}"
+COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc([N+](=O)[O-])c6[nH]c7ccccc7c(=O)c56)c4c(C)c3c2c1.CS(=O)(=O)O,CI,0,{'generated_text': 'The molecule is an methanesulfonate salt obtained by reaction of alectinib with one molar equivalent of methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an alectinib(1+).'}
+CC(=O)Nc1sccc1S(=O)(=O)c1ccc(Cl)cc1,CI,0,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two acetyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of acetamides.'}
+CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(=O)C3=C3OC(=O)C=C1C32,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 2,4-dimethylphenyl group at position 1 and a propan-2-yl group at position 3. It is isolated from Pterocarpus santalinus. It has a role as a metabolite. It is an epoxide, a cyclic ketone, an aromatic ether, a member of phenols and a cyclic ketone.'}"
+CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(O)C3=C3OC(=O)C=C1C32,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 2,4-dihydroxyphenyl group at position 1 and a propan-2-yl group at position 3. It is isolated from the leaves of Amomum aculeatum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an epoxide, an enone, a cyclic ketone, a member of phenols and a secondary alcohol.'}"
+CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(OC(C)=O)C3=C3OC(=O)C=C1C32,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.'}"
+CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(C(=O)OC)s1,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-(trifluoromethyl)phenyl group. 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 an organofluorine compound, a member of benzimidazoles, a carbamate ester and an ethyl ester.'}"
+OCC1OCC(n2cnc3c(O)ncnc32)C1O,CI,0,"{'generated_text': 'The molecule is a oxopurine that is 3-denoxyxanthine in which the hydrogen at position 8 is replaced by a hydroxy group. It has a role as a metabolite. It is a purine alkaloid, a cyclic ketone, an oxopurine and a secondary alcohol. It derives from a 3-denoxyxanthine.'}"
+COC(OC)C1OC(CO)C(n2cc(F)c(=O)[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 fluoro group. An antibacterial drug, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antibacterial drug. It is an oxazolidinone, an organofluorine compound, an aromatic ether, a member of 1,3-oxazoles and a gamma-lactam.'}"
+COC(=O)C(CCCNC(=N)N)NC(=O)CCCCCCCCCCNC(=O)c1cc(CNC2=NCCN2)cc(CNC2=NCCN2)c1.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride obtained by combining NSC 23766 with one molar equivalent of hydrogen chloride. 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 a NSC 23766.'}"
+Cc1c2ccc(Cl)cc2nc2ccc(OCCCCCCNC(=O)CCCNC(=N)N)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a primary amino compound that is agmatine in which one of the methyl hydrogens at position 10 has been replaced by a chlorine. It is a primary amino compound, a member of guanidines and an organochlorine compound. It derives from an agmatine. It is a conjugate base of a 10-chloro-10-amino-Delta(12,14)-dihydroarginine(1+).'}"
+Cc1c2ccc(Cl)cc2nc2ccc(OCCCCCCNC(=O)C(N)CCCNC(=N)N)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ether and a tertiary amino compound.'}"
+Cc1c2ccc(Cl)cc2nc2ccc(OCCNC(=O)C(N)CCCNC(=N)N)cc12.Cl,CI,0,"{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a 2-chloroethyl group at position 2. It is a member of oxolanes, a member of monochlorobenzenes and an ether. It derives from a hydride of an oxolane.'}"
+c1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1cccc(c1)CN1CCNCCN(CCNCC1)C2,CI,0,"{'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-(1-methylpiperazin-1-yl)butyl group. It has a role as an adrenergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and an ethylenediamine derivative.'}"
+COP1(=O)OCc2cnccc2O1,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an amine group at position 3. It is a member of oxanes, an acetate ester and an aldehyde.'}"
+CC1(C)C(=O)C(C)(C)C12SSC1(S2)C(C)(C)C(=O)C1(C)C,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]thiophene substituted by methyl groups at positions 1, 4 and 6, a methylidene group at position 2 and an isopropyl group at position 3. It is a metabolite of the insecticide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic ketone, a cyclic ether, a member of thiophenes, an organosulfur heterocyclic compound and an olefinic compound.'}"
+CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a cyano group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazoles and a nitrile. It derives from an antipyrine.'}"
+N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccccc2)n2c1CCC2,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 additional cyano, 1-methylpiperidin-4-yl and ethyl substituents at positions 5, 6 and 8 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 pyrrolopyridine, a member of piperidines, a nitrile and an olefinic compound.'}"
+Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine-3,5-dicarboxamide substituted at position 2 by a 2-cyano-1-cyclopentylethyl group and at position 4 by a pyrrolo[2,3-c]pyrimidin-4-yl group. Used (as the hydrochloride salt) for treatment of EGFR T790M mutation. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a pyrrolopyridine, a member of pyrrolidines, a nitrile, an aromatic ketone, a monocarboxylic acid amide, a member of cyclopentanes and a nitrile.'}"
+COc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)c(C#N)c3n2CCC3)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,3-dihydro-2H-pyrrolo[2,3-c]pyridine-2-carboxamide substituted at position 3 by a 2-methoxy-4-(morpholin-4-yl)phenyl group and at position 5 by a morpholin-4-yl 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 pyrrolopyridine, a member of morpholines, a secondary amino compound, a tertiary amino compound and an aromatic ether.'}"
+N#Cc1c(N=C2CCCCC2)c(C(=O)Nc2ccccc2)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 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.'}"
+Cn1c(=N)c(C#N)c2n(c1=S)CCCCCCC2,CI,0,{'generated_text': 'The molecule is a thiocyanate compound having a methyl substituent at the 1-position and a pentyl substituent at the 4-position. It has a role as a hapten and an allergen.'}
+N#Cc1c2n(c(=S)n(-c3ccccc3)c1=N)CCCCCCC2,CI,0,"{'generated_text': 'The molecule is a pyrazolothiadiazole that is 2,1,3-thiadiazole which is substituted at positions 2 and 5 by octyl and cyclohexyl groups, respectively. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a pyrazolothiadiazole and a nitrile.'}"
+Cc1cc(S(=O)(=O)Nc2nc3cccc4cccc([nH]2)c43)c(S)cc1Cl,CI,0,{'generated_text': 'The molecule is a sulfonamide that is 7-deazaguanine bearing a chloro substituent at position 4. It is a sulfonamide and an organochlorine compound. It derives from a 7-carboxy-7-deazaguanine.'}
+N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(N)C2=O,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, a tertiary amino compound and an aromatic amine.'}"
+Oc1ccc(Cc2nc3ccccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is a tertiary amino compound that is the cyclic ketal resulting from the formal condensation of the amino group of 1-(2-aminoethyl)cyclohexanecarboxylic acid with methanol. It is a tertiary amino compound, a member of cyclohexanols and an organic heterotricyclic compound.'}"
+Clc1ccccc1OCc1nc2ccccc2[nH]1,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 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 member of benzenes.'}
+COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC,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 a NF-kappaB inhibitor. It is an organic heterotricyclic compound, a member of benzenes and a methoxybenzene.'}"
+Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1nc(-c3ccccc3)cs1)C(=CNc1nc(-c3ccccc3)cs1)C(=O)C(O)=C2C(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of indoles that is 1H-indole which is substituted by a isopropyl group at position 5, a cyclopropyl group at position 1 and a [(3-hydroxy-4-isopropylpiperazin-1-yl)methyl]nitrilo group at position 3. It is a member of indoles, a cyclopropylketone, a N-acylpiperazine, a N-arylpiperazine, a tertiary amino compound, a secondary amino compound and an aromatic ketone.'}"
+Cc1cc2c(cc1-c1cc3c(cc1C)C(C(C)C)=C(O)C(=O)C3=CNc1c3ccccc3nc3ccccc13)C(=CNc1c3ccccc3nc3ccccc13)C(=O)C(O)=C2C(C)C,CI,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional hydroxy, 2,4-dimethyl-6-oxocyclohexyl and ethyl 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 heterotricyclic compound, a member of phenols, an enone, an enol and a cyclic ketone. It is a conjugate base of an irinotecan(1+).'}"
+COC(=O)c1nc2c(C)c(O)c(Oc3c(C)c(O)c(O)c(C(C)CCC=C(C)C)c3O)c(C(C)CCC=C(C)C)c2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyranoxanthones that is 1,3-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by a 2-hydroxy-4-methylphenyl group at position 3, hydroxy groups at positions 1, 5 and 8 and a methoxy group at position 12. 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 polyphenol, an aromatic ether and a member of pyranoxanthones.'}"
+CC(C)=CCCC(C)C1=C(N)C(=O)C(C)=C(O)C1=O,CI,0,"{'generated_text': 'The molecule is a pyridinecarbaldehyde that is 2,4-dihydro-3H-pyridine-3-carbaldehyde substituted by a methyl group at position 6 and a 6-methylhepta-2,5-dien-2-yl group at position 2. It has been isolated from the fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a pyridine alkaloid.'}"
+CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2F)C1=O,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 p-fluorophenyl, chlorine, and fluorine, 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 administered orally to control weeds in rice. It has a role as an antifungal agrochemical. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound and an olefinic compound.'}"
+CC(C)=CCCC(C)C1=C(Nc2ccccc2)C(=O)C(C)=C(O)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 isopropyl and oxo groups, respectively. It has a role as a radical scavenger and an antioxidant. It is a member of pyrazolones and a methyl ketone.'}"
+S=c1[nH]nc(CNc2ccc(-c3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)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 tricyclohexylstannyl group. It is an organochlorine compound, a member of triazoles and a thiocarbonyl compound.'}"
+Nn1c(CNc2ccc(-c3nnc(Nc4ccc(Cl)cc4)n3N)cc2)nnc1Nc1ccc(Cl)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1H-tetrazole which is substituted by a 2,6-dichloro-4-(1H-tetrazol-1-yl)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 NihuCan depicts antiretroviral activity. It has a role as an antiviral agent, an antineoplastic agent and an antibacterial agent. It is a member of tetrazoles, a dichlorobenzene, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and an organic amine.'}"
+COc1ccc(C=C2SC(c3ccccc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3ccccc3)C2=O)cc1OC,CI,0,"{'generated_text': 'The molecule is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by a methylthio and 4-(1,3-benzothiazol-2-yl)-7-oxoheptan-2-yl groups respectively. It is an organophosphate insecticide, an organic sulfide, a carbohydrazide and a member of benzothiazoles.'}"
+c1cnc(SCc2nc3ccccc3o2)nc1,CM,1,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl group at position 2. It is a member of 1,3-thiazoles, a tertiary amino compound and an organic heterotricyclic compound.'}"
+O=C(N1CC2(CN(C(=O)C(F)(F)F)CC3(C1)OCCO3)OCCO2)C(F)(F)F,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2-(trifluoromethyl)oxazolidine in which the hydrogen attached to the nitrogen is replaced by a 2,6-di(morpholin-4-yl)propyl group. It is an oxazolidine, a member of morpholines, an organofluorine compound, an aromatic ether and a tertiary carboxamide.'}"
+COc1cc2c(cc1OC)OC(c1c(OC)ccc(OC)c1O)CC2,CI,0,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by methoxy groups at positions 2 and 6, a hydroxy group at position 5 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.'}"
+CC(C)(C)COC1C2(OCCO2)C2CCC1(C)C2(C)C,CI,0,"{'generated_text': 'The molecule is a diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpenoid, a member of oxolanes and a cyclic ether.'}"
+COC(=O)CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)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 2,5-dichlorobenzoic 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 dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.'}"
+N=c1c2c3n(c4c(=O)n(-c5ccccc5)c(=S)n(c(=O)n1-c1ccccc1)c24)CCCCC3,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-thienyl group at position 4 and by a [cyclohexyl(methyl)amino]methyl group at position 5. It is a cyclohexylpyridine, a member of thiophenes, a tertiary amino compound and a pyrazolopyridine.'}"
+CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O,CM,1,"{'generated_text': 'The molecule is a tetrahydrofolate and a dicarboxylic acid diamide. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1,3,6,7,12,13,16,17-octahydrotetraphene.'}"
+CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O,CI,0,"{'generated_text': 'The molecule is a C-nitro compound that is the 4-(5-[(2-aminoethyl)amino]-2,4-dinitrophenylamino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.'}"
+COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C,CI,0,"{'generated_text': 'The molecule is a tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-(3,4-dihydroxybenzoyl)-1-hydroxypropan-2-ol. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a member of benzamides, a carboxylic ester, a substituted aniline and a secondary carboxamide. It derives from a citric acid. It is a conjugate acid of a vibrioferrin(3-).'}"
+COc1ccc(CC2CN(C(=O)c3ccccc3)C(Cc3ccc(O)cc3)CN2C(=O)c2ccccc2)cc1Br,CI,0,"{'generated_text': 'The molecule is a hydrobromide salt prepared from N-allyl-6-bromo-1-(3-methoxyphenyl)-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-6-bromo-1-(3-methoxyphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+CC12C=CC(C)(C3C(=O)C4C(C(=O)C31)C1(C)C=CC4(C)S1=O)S2=O,CM,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene-4,12-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by oxo groups at positions 2 and 12. It is isolated from the leaves of Baeckea frutescens 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, an organosulfur heterocyclic compound and a cyclic ether.'}"
+CC1(C)COC(CCCCCNC2=NCCCCC2)=N1,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-(4-methylpentyl)propyl group. It has a role as an antifungal agent and a metabolite. It is a member of morpholines and a tertiary amino compound.'}
+O=P(O)(O)C(N=C(Nc1ccccc1)Nc1ccccc1)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-(trifluoromethyl)pyridin-4-yl group. It is a member of phosphonic acids, a member of pyridines and a phosphonic ester. It derives from a (trifluoromethyl)pyridine.'}"
+Cc1cc(C)nc(NC(P(=O)(O)O)P(=O)(O)O)n1.[NaH],CI,0,"{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It contains a phosphonatoformate.'}"
+Cc1cn(C2CC(CC=[N+]([O-])CC3OC(n4cc(C)c(=O)[nH]c4=O)CC3O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O,CI,0,{'generated_text': 'The molecule is an organic anion obtained by deprotonation of the sulfo group of tetrasiloxane sulfonic acid. It is a conjugate base of a tetrasiloxane sulfonic acid.'}
+CC(C)(C)[Si](C)(C)OCC1=C(CC#N)C(O[Si](C)(C)C(C)(C)C)C(n2ccc(=O)[nH]c2=O)O1,CI,0,"{'generated_text': 'The molecule is a nitrile that is pentanenitrile in which the hydroxy hydrogens have been replaced by o-trimethylsilyl groups. It is a nitrile, a cyclic ketone, an enol, a methyl ketone and a secondary alcohol. It derives from a pentanenitrile.'}"
+Cc1ccc(-c2nc3cc(F)c(N4CCN(C)CC4)cc3[nH]2)cc1,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 1. It has a role as a plant metabolite. It is a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of pyrrolidines.'}"
+Cc1cc2c(O)nnc(N)c2c(N)n1,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.'}"
+COC1(OC)NC(=N)C2(C#N)C(c3ccccc3)NC3=C(CCC3)C12C#N,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyrimidines that is 4-(1-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-amine carrying additional 2-cyano-4-(morpholin-4-yl)piperidin-1-yl and 3-(m-cyanophenyl)cyclobutyl groups at positions 4 and 6 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 pyrrolopyrimidine, a member of morpholines, a nitrile, an aromatic ether, a member of benzenes, a tertiary amino compound, a member of pyrrolidines and a nitrile.'}"
+N#CC12C(=O)N3C(=NC(c4ccccc4)NC3c3ccccc3)C1(C#N)C(c1ccccc1)NC1=C2CCC1,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.'}
+N=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=O)Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-phenyl[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl group and at position 5 by an 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 an oxazolidinone, a member of triazoles and a member of benzenes.'}"
+N#Cc1nc2ccccc2nc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,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-nitrophenyl)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, a member of quinazolines and a tertiary amino compound.'}"
+C=C(C(=O)O)C1CCC(CCC=C(C)CCC=C(C)CCC=C(C)C)CO1,CI,0,"{'generated_text': 'The molecule is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-18-hydroxyretinoate.'}"
+Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2,CI,0,"{'generated_text': 'The molecule is a pyrrolopyrazine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyrazine-3-carboxamide substituted at position 1 by a piperidin-1-yl group and at position 6 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid amide, a member of piperidines and a pyrrolopyrazine.'}"
+COCN1C(=O)C2CCCN2C(=O)c2cc(Cl)ccc21,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-chloro-5-methoxy-2-oxoethyl group, while the hydrogen attached to the nitrogen is substituted by a methyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of pyrrolidin-2-ones and a monocarboxylic acid amide.'}"
+CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3C,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 prodrug for the corresponding ethyl ester, particularly for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has a role as a prodrug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a member of benzimidazoles, an ethyl ester, a member of benzimidazoles and an ethyl ester. It derives from a benthiavalicarb.'}"
+CNc1nc(SC)nc2c1c(=N)[nH]n2C,CI,0,"{'generated_text': ""The molecule is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methylthio group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an antimetabolite, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a C-nitro compound, a member of methylthiopurines and an aryl sulfide.""}"
+CSc1nc(Nc2ccccc2Cl)c2c(=N)[nH]n(C)c2n1,CI,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-chloro-4-(dimethylsulfanyl)phenyl group at positions 1, 4 and 5, respectively. 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 EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.'}"
+CCOC(=O)c1[nH]c2nc(SC)nc(Nc3ccccc3Cl)c2c1N,CI,0,"{'generated_text': 'The molecule is an ethyl 2-chloro-1,3,5-triazine that is the (ethylsulfanyl) derivative of 1,3,5-triazine. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant and a xenobiotic. It is a 1,3,5-triazinyl-2-chloro-1,3,5-triazine and an ethyl ester. It derives from a diamino-1,3,5-triazine.'}"
+c1ccc(COc2nc3cc(C45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is 1,3,4,4a,8,9,13b,14-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene substituted by methyl groups at positions 4, 6 and 8a and a hydroxy group at position 11. It is isolated from the culture broth of Streptomyces violaceusniger and exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is an organic heterohexacyclic compound, an organonitrogen heterocyclic compound, a cyclic ether, a secondary alcohol and a tertiary alcohol.'}"
+CCOC(=O)C1(CC=CCBr)CCCC1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a bromo group at position 1. It has a role as a metabolite. It is a member of cyclopropanes, an organobromine compound and an ethyl ester.'}"
+c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c(nc5c4)[nH]c4ccccc46)ccc3nc12,CI,0,"{'generated_text': 'The molecule is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heterohexacyclic compound.'}"
+O=C1Nc2ccccc2C1S(=O)(=O)c1ccccc1,CI,0,{'generated_text': 'The molecule is a sulfone that is dihydropyrimidine in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It has a role as an antibacterial drug. It is a sulfone and a member of pyrimidines.'}
+Cc1cc2c(c(=O)n1C)SCC2,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.'}"
+COC(=O)C1(O)C(c2ccccc2)=NC2(C)CCCC21,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 methoxycarbonyl group at position 3. It has a role as an environmental contaminant and a xenobiotic. It is a cyclic ketone, a member of phenols and an aromatic ether. It derives from a hydride of a tetralin.'}"
+C=C(CCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1CSCC)C(=O)OC,CI,0,"{'generated_text': 'The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of p-[(2-thienyl)carbamoyl]benzoic acid with the amino group of p-[(2-thienyl)methyl]-1,3-thiazol-2-amine. It is an inhibitor of coenzyme A carboxylase and is used (as its nitrate salt) for treatment of rheumatosis and in pruritic (severe itching) skin infections. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antibacterial drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of benzamides, a carbamate ester, an organic sulfide, a tertiary carboxamide and a thienyl ester. It is a conjugate base of a p-[(2-thienyl)carbamoyl]benzoic acid and a tertiary carboxamide(1+).'}"
+C=CCCC(=O)N1CCC(C(=O)OCC)C1=O,CI,0,"{'generated_text': 'The molecule is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one but-2-enoyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a dicarboximide, a pyrrolidinone and a methyl ester.'}"
+C=C(CC(=O)Nc1ccc(C(=O)OC)o1)C(=O)OC,CI,0,{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of the alcoholic hydroxy group of 5-(methoxycarbonyl)pyruvic acid with methanol. It is a dicarboxylic acid monoester and a methyl ester. It derives from a 5-(methoxycarbonyl)pyruvic acid.'}
+CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl,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 2,4-dichlorophenyl and p-tosyloxy groups, respectively. 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 member of thiadiazoles, a pyridazine, a member of monochlorobenzenes and a thiadiazole antifungal agent.'}"
+Cc1nnc(N)nc1C=Cc1ccc(N(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-amine in which one of the amino hydrogens is substituted by a 2,4-dimethylphenyl group. It has a role as a plant metabolite. It is a member of pyrazines and an aromatic amine.'}"
+COc1cc(OC)cc(Oc2nc3cc(F)c(F)cc3nc2-c2ccccc2)c1,CI,0,"{'generated_text': ""The molecule is a member of the class of morpholines that is 8-methoxymorpholine substituted at position 4 by a 3-(2-methoxyphenyl)-3-oxoprop-1-en-1-yl group. An atypical antipsychotic agent used (in the form of its tartrate salt) for the 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 morpholines, a cyclic ketal, an aromatic ether, a tertiary amino compound, a member of benzenes and an ether. It is a conjugate base of a ketorole(1+).""}"
+C#CCN(Cc1ccc2nc(OC)c(OC)nc2c1)c1cc(OC)c(OC)c(OC)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 2,5-dimethoxyphenyl, diphenylmethyl and 3-(2-methoxyethyl)nitrilo 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 pyrazoles, a member of methoxybenzenes, a nitrile and an ether.'}"
+CC1=C(C)C(=O)C(C2=C(C3=CC(=O)C(C)=C(C)C3=O)C(=O)c3ccccc3C2=O)=CC1=O,CI,0,"{'generated_text': 'The molecule is an anthraquinone that is anthracene-9,10-dione substituted by a carboxy group at position 1, a methyl group at position 2 and a 6-oxo-2,4-dihydrofuran-3-yl group at position 2. 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 polyketide, a member of anthracenes, a cyclic ketone and a dioxo monocarboxylic acid.'}"
+COc1cc(C2=C(c3cc(OC)c4ccccc4c3OC)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12,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 3,4-dimethoxyphenyl group at position 2, a hydroxy group at position 3, a methoxy group at position 12 and an oxo group at position 12 (the 2R,3R stereoisomer). It is isolated from the barks of Trichilia connapicans and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a cyclic ketone, an aromatic ether and a member of phenols.'}"
+CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(OC(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 cyclohexyl(hydroxy)methyl group at position 2 and a pentyl group at position 5. It is a member of oxazolidines, an ether and an olefinic compound.'}"
+OC1(C#Cc2ccc3c(c2)OCO3)CCCC1NCc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(2,5,6-tetramethyl-1,3-dioxolan-4-yl)ethynyl group at position 5. It is a member of amphetamines and a member of benzodioxoles.'}"
+C(#CC12CCCC1NCO2)c1ccc2c(c1)OCO2,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.'}"
+COc1ccccc1C1CC(=O)CC(c2ccccc2OC)C12C(=O)NC(=S)NC2=O,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 4 and a methoxy group at position 7. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antiviral activity. It has a role as an antiviral agent, an antimicrobial agent and an Aspergillus metabolite. It is a member of thianthrenes, a member of phenols, a dimethoxybenzene and a member of pyridines.'}"
+O=C(NN1C(=O)C=CC1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)C=CC1=O,CM,1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a [(1,2,4-triazol-1-yl)carbamoyl]nitrilo group at position 4. It is a metabolite of the drug phenylbutazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazolidines, a member of triazoles, a pyridinecarboxamide and a member of ureas.'}"
+S=c1[nH]nc(-c2ccccc2Nc2ccccc2-c2n[nH]c(=S)n2-c2ccccc2)n1-c1ccccc1,CM,1,"{'generated_text': 'The molecule is a member of the class of thiazolopyrimidines that is 1H-thiazolo[3,4-d]pyrimidine which is substituted by a cyclohexyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a thiazolopyrimidine, a pyrrolopyridine, a member of cyclopropanes and an aromatic amine.'}"
+O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-],CA,1,"{'generated_text': 'The molecule is an organic bromide salt of polybromo-1,3-benzothiazole-2-sulfonic acid. A broad-spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant, it is not clear whether the natural product is a mixture of antifungal agrochemical, such as Acremonium bromide. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It contains a polybromo-1,3-benzothiazole-2-sulfonate.'}"
+O=C(O)CCCC[n+]1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.'}
+O=C(O)CCCCC[n+]1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.'}
+O=C(O)CC[n+]1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt that is the bromide salt of acetylcholine. It is a quaternary ammonium salt and an organic bromide salt. It contains an acetylcholine.'}
+O=C(O)C[n+]1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is a quaternary ammonium salt composed of bromide and hydroxybromide ions in a 1:1 ratio. It is a quaternary ammonium salt and a bromide salt.'}
+O=C(O)CCCCCCC[n+]1ccccc1.[Br-],CI,0,{'generated_text': 'The molecule is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.'}
+CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(COC(=O)C=Cc4ccccc4)OC23)C(O)C(O)C1O,CI,0,"{'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 heterotetracyclic compound and a member of 2-benzofurans. It derives from a fluoran.""}"
+CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(COC(=O)C=Cc4ccc(O)cc4)OC23)C(O)C(O)C1O,CI,0,"{'generated_text': 'The molecule is a xanthone that is a tetracyclic compound isolated from Phomopsis. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an oxacycle.'}"
+Cc1nn(-c2ccccc2)c2nc3ccc(Cl)cc3c(-c3ccccc3)c12,CI,0,"{'generated_text': 'The molecule is a phthalazine compound having a tetrahydropyridin-5-ylmethyl group at the 1-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of phthalazines and a member of tetrahydropyridines.'}"
+COc1ccc(Nc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)cc1,CI,0,{'generated_text': 'The molecule is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(C(=O)O)cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C,CA,1,"{'generated_text': 'The molecule is a citrate salt that is the dihydrogen citrate salt of 2,3-dihydro-1H-indene-3,7-dicarboxylic acid. It has a role as a fluorochrome and a histological dye. It is a citrate salt and an indolium salt. It contains a 2,3-dihydro-1H-indene-3,7-dicarboxylate.'}"
+COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,CM,1,"{'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 hydroxy group at position 3 and a methoxy group at position 5 (the 3E stereoisomer). Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an aromatic ether and a secondary alcohol.'}"
+C=CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-propylpyrrolidin-2-one in which the hydroxyl hydrogen is replaced by a 2,4-dioxocyclohexyl group. It has a role as a plant metabolite. It is a member of pyrrolidin-2-ones, a cyclic ketone and an olefinic compound.'}"
+CCCCNC(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 4-bromobenzimidazole-5-carboxylic acid with the amino group of 1-[1-(1-butylpyrrolidin-2-yl)cyclohexyl]methylamine. It is a member of benzimidazoles, an organobromine compound and a secondary carboxamide.'}"
+NNC(=O)Cn1c2ccc(Br)cc2c2nc3ccccc3nc21,CI,0,"{'generated_text': 'The molecule is a benzimidazolecarboxamide that is 3,4,5,6-tetrahydro-1H-benzimidazol-2-amine in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a potent and selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a benzimidazolecarboxamide and an organobromine compound.'}"
+NS(=O)(=O)c1nnc(NC(=O)C=CC(=O)O)s1,CI,0,"{'generated_text': 'The molecule is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 5-carboxypentyl group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antibacterial drug and a metabolite. It is a sulfonamide and a pyrimidine fungicide. It derives from a sulfanilamide.'}"
+NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.'}"
+OCC(O)C(O)C(O)C(O)C1SCCCS1,CI,0,"{'generated_text': 'The molecule is an oxoalkyl thioester that is methyl 4-thiophenol in which the hydrogen of the hydroxy group has been replaced by a 1,2-dihydroxy-3-oxoprop-1-en-1-yl group. It is an oxoalkyl thioester, a member of phenols and an olefinic compound.'}"
+C=C1CN(Cc2ccccc2)C2CCCCCC(C#N)C12,CI,0,{'generated_text': 'The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a p-cyanophenyl group. It is a nitrile and a member of phthalenes. It derives from an acetonitrile.'}
+COC1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O,CI,0,"{'generated_text': 'The molecule is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-(4-chlorophenyl)-4-methoxyphenyl group at position 2. It is a member of 1,3-thiazoles, a monomethoxybenzene and a member of monochlorobenzenes.'}"
+CCC1NC(=O)C(C(O)C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C2CCCN2CC(O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)OCc2ccccc2)C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CO)N(C)C1=O,CA,1,{'generated_text': 'The molecule is a polypeptide that is a synthetic 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 polypeptide and a peptide hormone.'}
+COc1cc(C=C2C(=O)N(c3cc(Cl)ccc3Cl)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC,CI,0,"{'generated_text': ""The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a methoxy group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-methoxy-2-oxoethyl 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 an organochlorine compound, a member of pyrroles, an ether, a gamma-lactam and a member of phenols.""}"
+COc1ccccc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)SC1c1ccccc1,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-(p-methoxyphenyl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of pyrrolidin-2-ones and a monomethoxybenzene.'}"
+CC(=O)Oc1ccc(C=CC(=O)NCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O,CI,0,{'generated_text': 'The molecule is a phthalate ester that is the bis(2-acetamidoethyl) ester of tetramethylrhodamine. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a phthalate ester and a member of acetamides. It derives from a tetramethylrhodamine.'}
+O=C(C=Cc1ccc(O)c(O)c1)OCCCOC(=O)C=Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of furans that is 2,3-dihydrofuran substituted by a 2-methoxy-4-oxobutyl group at position 2. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is a member of furans, an ether and a tertiary alcohol.'}"
+CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(C)OC(=O)C=Cc1ccc(O)c(O)c1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrans that is 2,3-dihydro-1H-pyran which is substituted at positions 3, 4, and 6 by methyl, isopropenyl, and 3,5-dioxo-2-furyl groups, respectively. 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 pyrans, a cyclic ketone, an acetate ester and a dioxo monocarboxylic acid.'}"
+CC(=O)Oc1ccc(C=CC(=O)OC(C(=O)O)C(OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O,CM,1,"{'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.'}"
+COc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1,CI,0,{'generated_text': 'The molecule is a sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfone and a nitroso compound. It derives from a dapsone.'}
+CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CCO,CI,0,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2,2-dimethylsilyl alcohol and the hydroxy group of glycerol. It has a role as a pyrethroid ester insecticide. It is a glycerol derivative, a tetrahydrofuranol and a carboxylic ester. It derives from a 2,2-dimethylsilyl alcohol.'}"
+CCc1c(Cc2cc(C)cc(C)c2)n(COCCSc2ccccc2)c(=O)[nH]c1=O,CA,1,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,6-trimethyldodecane in which the hydrogens attached to the nitrogens have been replaced by a methyl and a 2,6,6-trimethylcyclohex-1-en-1-yl group. 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 an organosulfur heterocyclic compound, an organosulfur heterocyclic compound, a cycloalkene, a tertiary alcohol and a cyclopropanecarboxylate ester.'}"
+C=CC1(C)OC2(CCN(C(=O)OCC)CC2)OC1C,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 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an olefinic compound, an enol and a benzimidazolylcarbamate fungicide.'}"
+CCC1(O)CC2CC(=O)OC2C1O,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)C1=C(C(=O)OC)c2cc(OC)ccc2C(C(=S)N(C)C)S1,CI,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a methyl group at position 3, a (2-methoxyethyl)carbonyl group at position 2 and an isopropyl 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 ether, a methyl ester and a member of thianthrenes.'}"
+CCCN(CCCc1ccccc1)CCc1ccc2[nH]c(=S)[nH]c2c1,CI,0,"{'generated_text': 'The molecule is a member of the class of thiopyranopyrroles that is 1,2,3,4-tetrahydrothiopyrano[3,2-b]pyrrole-4,5-dione substituted at position 2 by a 3-(triethylammonio)propyl group. It is a member of thiopyranopyrroles, a sulfonamide and a tertiary amino compound.'}"
+COc1ccc(N2C(=O)C3CC4=CC(=O)CC4C32)cc1,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 heterotetracyclic compound. It derives from a canthin-6-one.'}"
+O=C1CCC2COC(c3ccccc3)N12,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. It is a member of oxazolidines and a cyclic ether.'}"
+CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(CO)C(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C2O)c(=O)n1,CA,1,{'generated_text': 'The molecule is a phosphorodiamidate ester of sulfoterol. It has a role as an anti-arrhythmia drug. It is a member of phosphorodiamidates and a phosphorodiamidate ester. It derives from a sulfoterol.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)O)c5)CCC4(C)C3CCC12C,CI,0,{'generated_text': 'The molecule is an organic heterohexacyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 635-2(1+).'}
+COc1c(Cl)cc(C(=CCCCC(=O)O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O,CI,0,"{'generated_text': 'The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 4-(2,6-dichlorophenyl)-2,6-dihydroxy-4-methoxyphenyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a dichlorobenzene, a methyl ester and a dicarboxylic acid.'}"
+CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3C2C1,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 at position 1 by a 4-(tert-butylamino)-2-hydroxypropyl group and at position 8 by a nitro group. It is an organic heterotetracyclic compound, a C-nitro compound, a member of pyrroles and a tertiary carboxamide.'}"
+COC(=O)C1CC2C(c3ccccc3Br)C(OC(C)=O)C(OCc3ccccc3)ON2O1,CI,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-bromobenzene with the hydroxy groups of 1,2-epoxypropane-1,3-diol. 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 phenols, an organobromine compound, a cyclic acetal and an epoxide.'}"
+COCc1cc2c(cc1C(=C[N+](=O)[O-])CS(=O)(=O)c1ccccc1)OCO2,CI,0,"{'generated_text': 'The molecule is an organic heterobicyclic compound that is 2,3-dihydro-1-benzoxepine-7-sulfonic acid substituted by a (methoxycarbonyl)sulfonyl group at position 3. It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium sp.-670462. It has a role as a metabolite and an antibacterial agent. It is an organosulfonate ester, an organic heterobicyclic compound, a sulfone and a member of benzodioxepines.'}"
+CC(=O)OC1C(OC2CCCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12CCCCC2,CI,0,{'generated_text': 'The molecule is a muscarinic antagonist having the acetylcholine ring as well as a nitrofuran ring fused across positions 1 and 4. It is a muscarinic antagonist and a nitrofuran.'}
+CCOC(=O)C1ON2OC(OC3CCCCC3c3ccccc3)CC3OC(=O)C1C32,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of the pyraline-3-carboxylic acid derivative of p-(1,2,4-triazol-1-yl)phenanthrene with ethanol. It is an ethyl ester, a member of triazoles, a member of pyrazolidines and a member of oxolanes. It derives from a p-(1,2,4-triazol-1-yl)phenanthrene.'}"
+CC(C)(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 glycidol. It is an enoate ester and an acrylate ester. It derives from a glycidol.'}"
+COC1OC2C(O)CN3C(=O)C(OS(=O)(=O)c4ccc(C)cc4)C1C23,CM,1,"{'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-dimethylmorpholin-4-yl and methylsulfonyl groups, respectively. A pro-herbicide (by hydrolysis of the thionophosphate group to afford 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 pyrazolooxadiazepine, a sulfone, a member of morpholines and an ether. It derives from a hydride of a 7H-pyrazolo[1,2-d][1,4,5]oxadiazepine.'}"
+CC(C)(C)N=C1C(=O)C2(C)CCC1C2(C)C,CI,0,"{'generated_text': 'The molecule is a pyrroline that is 1,2,3,4-tetrahydropyrroline bearing two tert-butyl substituents at positions 4 and 7. It has a role as a plant metabolite, a fragrance and a teratogenic agent. It is a pyrroline, a tertiary amino compound and a member of octahydronaphthalenes.'}"
+CC(C)(C)NC1C2CCC(C)(C1O)C2(C)C,CI,0,{'generated_text': 'The molecule is a cyclic terpene ketone that is norcamphor carrying two hydroxy substituents at position 3. It is a bridged compound and a cyclic terpene ketone.'}
+CCC(=COC)P1(=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 one of the methyl hydrogens is replaced by a 2-ethoxyethyl group. It has a role as an agrochemical, an insecticide and a nematicide. It is an organic phosphonate, a member of phosphonic acids and a tertiary amino compound. It derives from a 2-ethylhexanoic acid.'}"
+CC(C)C1CC=NN1C(=O)OC(C)(C)C,CI,0,{'generated_text': 'The molecule is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole.'}
+CC(C)(C)OC(=O)N1NC(c2ccccc2)CC1c1ccccc1,CI,0,"{'generated_text': 'The molecule is a carbamate ester that is the tert-butyl ester of [1-(4-cyclohexylphenyl)-1H-pyrazol-5-yl]carbamic acid. It is a member of pyrazoles, a carbamate ester and a tert-butyl ester.'}"
+COC1CC(COCc2ccccc2)CC(OC)O1,CI,0,"{'generated_text': 'The molecule is a tertiary alcohol that is propan-1-ol substituted by a 3,4-dimethoxyphenyl group at position 1 and a methyl group at position 3. It has a role as a plant metabolite. It is a dimethoxybenzene and a tertiary alcohol.'}"
+CC(C)(C)OC(=O)N1C(=O)C2CCCC21,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 a tert-butoxycarbonyl group at position 5. It is a carbamate ester, a member of oxazolidines and a tert-butyl ester.'}"
+COC(=O)c1cc(Cc2cc(Br)cc(C(=O)OC)c2O)cc(Cl)c1O,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic 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 catechols. It derives from a 2,3-dihydroxybenzoic acid.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)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 tetrasaccharide consisting of two tetrasaccharide units, each consisting of two sodium cations and one pancuronium dication. It has a role as a fluorochrome. It contains a pancuronium(2+).'}"
+COc1c(C)cc(C(=O)c2cc(C)c(OC)c(Br)c2)cc1Br,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation between 3-bromo-1-methoxycyclopropanecarboxylic acid and methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organobromine compound, an organofluorine compound, a cyclopropanecarboxylate ester and an aromatic ether. It derives from a cyclopropanecarboxylic acid.'}"
+CCSc1c2cc(OC)ccc2nc2ccc(OC)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying a 1,2,4-triazol-1-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of triazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole.'}"
+CCS(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12,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 methoxy group. It has a role as an antiinfective agent and a mutagen. It is a sulfone and an aromatic ether. It derives from a diphenyl sulfone.'}
+CCS(=O)(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12,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 methoxy group. It is an ether and a sulfone. It derives from a diphenyl sulfone.'}
+ClCCSc1c2ccccc2nc2ccccc12,CI,0,{'generated_text': 'The molecule is an organic disulfide having allyl and methyl as the two organic groups. It has a role as a plant metabolite and a volatile oil component.'}
+O=S(CCCl)c1c2ccccc2nc2ccccc12,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.'}
+COc1ccc2nc3ccc(OC)cc3c(SCCCl)c2c1,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine, a member of monochlorobenzenes, a cyclic ether and an organic heterotricyclic compound. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug.'}"
+COc1ccc2nc3ccc(OC)cc3c(S(=O)CCCl)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-(2-chloroethyl)-1,3-benzothiazol-2-yl group. It is an organochlorine compound, an organosulfur compound, a member of dibenzothiophenes and a sulfone.'}"
+CCN(CC)CCSc1c2cc(OC)ccc2nc2ccc(OC)cc12,CI,0,"{'generated_text': 'The molecule is a member of the class of benzenes that is 2,3,5,6-tetrahydro-1H-2,3,4-benzothiadiazine substituted by a 3-(diethylamino)propyl group at position 1 and a methoxy group at position 4. It is an ether, a benzothiadiazine, a tertiary amino compound and a member of benzenes.'}"
+CCN(CC)CCS(=O)c1c2cc(OC)ccc2nc2ccc(OC)cc12,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 methylsulfonyl and a 2-(diethylamino)ethyl group, respectively. It is an ether, a member of benzimidazoles and a sulfonamide.'}"
+Clc1ccc2c(SCC3CO3)c3ccccc3nc2c1,CI,0,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylcyclohexane-2-thiol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of benzenes.'}
+COc1ccc2nc3ccc(OC)cc3c(S(=O)Cc3ccccc3)c2c1,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 methoxy group. It is an aromatic ether, a sulfone, an organic heterotricyclic compound and a cyclic ketone.'}"
+O=[N+]([O-])c1ccc(CSc2c3ccccc3nc3ccccc23)cc1,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.'}
+COc1ccc2nc3ccc(OC)cc3c(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1,CI,0,{'generated_text': 'The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of naphthalene-1-sulfonic acid. It is a conjugate base of a naphthalene-1-sulfonic acid.'}
+c1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1,CI,0,"{'generated_text': 'The molecule is an organosulfur heterocyclic compound that is 1,2,3,4-tetrahydrocyclopenta[g]thiophene substituted by methyl groups at positions 1, 1, 4 and 5 and a 1,3-thiazol-2-yl group at position 2 (the 1R,4R,4aR,8aS diastereoisomer). It is a member of thiophenes, an organosulfur heterocyclic compound and an organosulfur heterocyclic compound.'}"
+O=C(C=Cc1ccsc1)c1ccccc1,CI,0,{'generated_text': 'The molecule is a cyclohexene that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and a (2-methylprop-1-en-1-yl) group at position 5. It is an enol and an alicyclic ketone.'}
+O=C(C=Cc1cccs1)c1ccccc1Cl,CI,0,{'generated_text': 'The molecule is a thiophene substituted at C-2 by a 4-chlorophenyl group. It has a role as an epitope. It is a member of monochlorobenzenes and a thiophene.'}
+O=C(CC(C(=O)c1ccsc1)c1ccc2c(c1)OCO2)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 and a 2-(2-hydroxyphenyl)ethyl group at position 3. It is a cyclic ketone, a member of phenols and an ether.'}"
+Cc1ccccc1C1OC1C(=O)c1ccccc1N,CI,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is oxane which is substituted by an amino group at position 2 and by a methylenedioxy group at position 3. It is a member of oxanes, an enamine and an alkaloid.'}"
+CC(C)c1cc(O)nc2cc(N)ccc12,CI,0,"{'generated_text': 'The molecule is an oxazolidinone that is 1,3-oxazolidine with an amine hydrogen substituted by a 2-methylpropyl group. It has a role as a metabolite. It is an oxazolidinone and a primary amino compound.'}"
+Oc1c2cc(Cl)cc1COCc1cc(Cl)cc(c1O)COCc1cc(Cl)cc(c1O)COC2,CI,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by hydroxy, 2,4-dichlorophenyl, and ethoxy groups, respectively. It is a dioxolane, a cyclic acetal and a dichlorobenzene. It derives from a 1,3-dioxolane.'}"
+COC(=O)CN1Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)C1,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl glycinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 3,5-dihydroxy-3-(2-methoxyphenyl)propyl group. It is a methyl ester, a tertiary alcohol, a dicarboxylic acid monoester and a glycine derivative. It derives from a glycinamide.'}"
+COC(=O)c1ccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4ccc(C(=O)OC)cc4)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc(Cl)c2OCc2ccc(C(=O)OC)cc2)cc1,CI,0,"{'generated_text': 'The molecule is a methyl ester, an acetate ester, a tetracyclic triterpenoid, a cyclic terpene ketone, an enoate ester, an organochlorine compound and a methyl ester. It derives from a hydride of a lanostane.'}"
+CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2ccco2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O,CI,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of (2-hydroxy-4-[2-(2-ethoxyethyl)piperazin-1-yl]carbonylamino)ethyl](hydroxy)acetic acid with the hydroxy group of 2,3,5,6-tetrahydroxy-5-[hydroxy(phenyl)methyl]-2,5-dioxo-1,4-dihydropyridine-2,4-dione. A prodrug for the treatment of HIV-1. It is a prodrug and is converted by the liver to the active metabolite, SN-38, which is 1000 times more active. It has a role as a prodrug. It is a member of pyridines, a carboxylic ester, a pyridone, an ethyl ester, a pyrrolidinecarboxylate ester, an ethyl ester, a N-acylpiperazine, a tertiary alcohol, a secondary alcohol and a carboxylic ester. It derives from a SN-38. It is a conjugate base of a SN-38 carboxylate.'}"
+Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1,CA,1,"{'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 trifluoromethyl and phenylsulfanyl groups respectively. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of thiadiazoles, a sulfonamide and a member of benzenes.'}"
+Oc1cc2ccccc2cc1OC(F)(F)c1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzoxazoles that is 1,3-benzoxazole in which the hydrogen at position 2 has been replaced by a 2-(trifluoromethoxy)phenyl group. It is a member of benzoxazoles, an organofluorine compound and an aromatic ether.'}"
+FC(F)(Oc1ccc2oc3ccccc3c2c1)c1nc2ccccc2o1,CI,0,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-(difluoromethyl)phenyl group at position 4 and a morpholine group at position 2. It is an organofluorine compound, a member of morpholines and a tertiary amino compound.'}"
+CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(=S)n2c1nc1ccccc12,CI,0,{'generated_text': 'The molecule is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amlodipine. It is a conjugate base of an amlodipine.'}
+CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)CC1,CI,0,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional ethoxy and acetoxy 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, a bridged compound, a cyclic ether, a gamma-lactam and an oxacycle.'}"
+COc1cc(C(=O)O)c(C(=O)c2ccc(C#N)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a cyclohexanecarboxylic acid that is cyclohexane-1-carboxylic acid which is substituted at positions 3, 4, and 5 by cyano, methoxy, and 2-oxoethyl groups, respectively. It is an ether, a cyclohexanecarboxylic acid, a nitrile and a member of oxolanes. It is a conjugate acid of a syringetin(1-).'}"
+COc1cc(C(=O)O)c(C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-methoxy-4-nitrophenyl group. It is a cyclohexanone, a member of 2-nitrophenols and a monomethoxybenzene.'}"
+COc1cc(CC(=O)O)c(C(=O)c2cccc([N+](=O)[O-])c2)cc1OC,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 ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]-4-methoxybenzoate.'}
+COc1cc(CC(=O)O)c(C(=O)c2ccc(C#N)cc2)cc1OC,CI,0,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone substituted at position 3 by a methoxy group and at position 2 by a cyano group. It is an ether, a cyclic ketone and a nitrile. It derives from a cyclohexanone.'}"
+CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1,CA,1,{'generated_text': 'The molecule is a phosphatidylethanolamine 32:0 resulting from the formal condensation of the hydroxy group of linoleic acid with the phosphate group of heptanol. It has a role as a mouse metabolite. It derives from a linoleic acid.'}
+COc1ccc2nc3n(c2c1)C(c1c(F)cccc1Cl)SC3,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 alcohol, a member of cyclopropanes and an organofluorine compound.'}"
+COc1ccc2c(c1)nc1n2C(c2c(F)cccc2Cl)SC1,CI,0,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 2-(2,4-dichlorophenyl)-2-fluoroethyl group at position 1. It is a member of benzimidazoles, a dichlorobenzene, a member of monofluorobenzenes and a fluorocarbon.'}"
+COc1ccc2nc3n(c2c1)C(c1c(Cl)cccc1Cl)SC3,CI,0,"{'generated_text': 'The molecule is a dibenzothiazepine, a member of monochlorobenzenes, a cyclic acetal and an organic heterotricyclic compound. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.'}"
+CCOC(=O)c1c2ccccc2n2c(=O)n(C)nnc12,CI,0,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-methyl-1H-indole-2-carboxylic acid with ethanol. It has a role as a proherbicide, a proinsecticide and an agrochemical. It is a member of indoles, an ethyl ester, a hydrazone and a tertiary amino compound. It derives from a 1-methyl-1H-indole-2-carboxylic acid.'}"
+Cl.NCCCCCCn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of naphthalenes that is 1,2-dihydronaphthalene substituted at position 1 by a 6-bromohexyl group. It has a role as an environmental contaminant and a xenobiotic. It is a member of naphthalenes, an organobromine compound and a semisynthetic derivative. It derives from a naphthalene.'}"
+CN(C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1=Nc1ccccc1,CI,0,"{'generated_text': 'The molecule is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the hydrogens attached to the nitrogens are replaced by methyl groups and in which the hydrogen attached to the remaining nitrogen is replaced by a 3-(dimethylamino)propyl group. It has a role as a bacterial metabolite. It is a member of tetrahydrothiophenes, a tertiary amino compound, a cyclic ketone and a tertiary amino compound. It derives from a hydride of a tetrahydrothiophene.'}"
+COc1ccc(-c2csc(=Nc3ccccc3)n2CCCN(C)C)cc1,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is N-(2-methoxyethyl)pyrazole carrying additional 4-(dimethylamino)phenyl and 1-(dimethylamino)ethyl substituents at positions 3 and 4 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of pyrazoles, a tertiary amino compound, a member of benzenes and a tertiary amino compound.'}"
+C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O.Cl,CI,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of tetrachloro[bis(1H-indazole-kappaN(2))] and hydrogen chloride. It is a tetrachlorobenzene, a hypochloride and a tertiary amino compound. It contains a tetrachloro[bis(1H-indazole-kappaN(2))] and a tetrachloro[2,1-bi(indazole-kappaN(2).'}"
+Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C=NO)O2)c(=O)[nH]c1=O,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a 4,5-dihydro-1,2-oxazol-3-yl group at position 4 and by a tert-butyl group at position 5. It is a member of oxazolidines, a tert-butyl ester, an olefinic compound and an olefinic compound.'}"
+CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NCc4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-tert-butylphenyl groups and a hydrogen attached to one of the methyl groups is replaced by a cyclohexyl 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 cyclohexanols, a member of phenols, a cycloalkene, a conazole fungicide and an imidazole fungicide.'}"
+C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2cccn2C)CCCN(S(=O)(=O)c2ccc(C)cc2)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 5-(methylsulfonyl)pentan-2-yl and 1-[(4-methylpiperazin-1-yl)methyl]ethyl groups. 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 sulfamides, a member of piperazines and a sulfonamide antibiotic.'}"
+CC(CC=O)Nc1nn2c(=O)c3ccccc3nc2s1,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 methyl group and at position 7 by a carboxymethyl 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 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 thiamine alkaloid and an organic heterotricyclic compound.'}"
+Nn1c(Sc2nc3ccccc3c(=O)n2N)nc2ccccc2c1=O,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 oxo and amino 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 oxolanes.'}"
+COC(=O)c1cc(Cc2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dimethoxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a dimethoxybenzene. It derives from a 3,4-dimethoxybenzoic acid.'}"
+COC(=O)C(CNC(=O)C=Cc1ccc(OC)c(OC)c1)NC(=O)C=Cc1ccc(OC)c(OC)c1,CI,0,"{'generated_text': 'The molecule is a methyl ester that is methyl phenylacetate substituted by a 3,4-dimethoxyphenyl group at the amino nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a methyl ester, a member of benzenes and a dimethoxybenzene.'}"
+COC(=O)C(COC(C)=O)NC(=O)C=Cc1ccc(O)c(OC(C)=O)c1,CI,0,"{'generated_text': 'The molecule is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.'}"
+CC(=O)Oc1ccc(C=CC(=O)NCC(NC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(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 2-(acetamidomethyl)-1,3-dioxolan-4-one. It is a dicarboxylic acid and a phthalic acid monoester.'}"
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)CCC4(C)C3CCC12C,CA,1,"{'generated_text': 'The molecule is a tetracarboxylic acid that is 3-hydroxy-2-methylnonaphthalene-1,4-dione in which the hydroxy group at position 2 is replaced by a tetradecyl group. It is a tetracarboxylic acid and an olefinic compound.'}"
+C=C(c1cc(C(=O)OC)c(OC)c(Br)c1C)c1cc(C(=O)OC)c(OC)c(Br)c1C,CI,0,"{'generated_text': 'The molecule is a cyclopropanecarboxylate ester obtained by formal condensation between 2,4,6-trimethylcyclopropanecarboxylic acid and methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an organobromine compound, a cyclopropanecarboxylate ester, a member of cyclopropanes and an ether.'}"
+CCC1(CCCC=C(c2cc(Cl)c(OC)c(C(=O)OC)c2)c2cc(Cl)c(OC)c(C(=O)OC)c2)OCCO1,CI,0,"{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dimethoxyphenyl)-3-oxopropanoate with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester.'}"
+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,CM,1,"{'generated_text': 'The molecule is a tetracarboxylic acid that is a homodimer of zymosterol A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a dicarboxylic acid, a member of cyclopropanes and a tetracarboxylic acid.'}"
+S=C(NCc1ccccc1-c1ccccc1)Nc1ccc(Br)cn1,CI,0,"{'generated_text': 'The molecule is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 1-(1H-indol-3-yl)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 indoles, an organobromine compound, a member of sulfamides and a sulfonamide antibiotic. It derives from an ethylene glycol.'}"
+O=C(NC1CCCCC1)N1CCNC1=S,CI,0,{'generated_text': 'The molecule is a member of the class of thioureas that is the S-methyl derivative of pyrourea. It has a role as an antibacterial agent and a drug allergen. It is a member of pyroureas and a thiourea.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)CCC4(C)C3CCC12C,CI,0,"{'generated_text': 'The molecule is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polycyclic olefin. It has a role as a fluorochrome.'}"
+Cc1cc(S(=O)(=O)NC2=NNC(C)CN2)c(S)cc1Cl,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.'}"
+CC1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2S)=NN1,CI,0,"{'generated_text': ""The molecule is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-chloro-4-fluorophenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, a member of monofluorobenzenes and a sulfonamide.""}"
+Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl,CM,1,"{'generated_text': 'The molecule is a sulfonamide formed by condensation of the carboxylic group of 4-aminobenzoic acid with the amino group of 2-chloro-5-sulfanyl-1,2,3,4-tetrahydroisoquinoline-2,4-diamine. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a member of isoquinolines, a sulfonamide and a member of monochlorobenzenes.'}"
+Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2N)c(S)cc1Cl,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)sulfonyl and amino 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 dicarboximide, a dichlorobenzene, a sulfone and an aromatic amine.'}"
+CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC)O2)c(=O)n1,CA,1,{'generated_text': 'The molecule is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.'}
+CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCC(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCC(=O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH],CI,0,{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of eliglustat. Used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It contains an eliglustat(2-).'}
+CCc1c(C#N)c(S)nc2c1CCC2,CM,1,"{'generated_text': 'The molecule is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product.'}"
+C=C(COC(=O)CC(C)(C)CC(=O)O)C1CCC2(COC(=O)CC(C)(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12,CI,0,"{'generated_text': 'The molecule is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by a carboxymethyl group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the marine sponge Dysidea, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetracyclic triterpenoid, a fatty acid ester, an ether and a dicarboxylic acid.'}"
+CONC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C,CI,0,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-tert-butylpyrrolidin-2-one in which the hydroxyl hydrogen is replaced by a 2-(trimethylsilyl)ethoxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a member of pyrrolidin-2-ones, an organosilicon compound, a monothiocarboxylic acid amide, an olefinic compound and a thioester.'}"
+CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC12CCN(O)CO2,CI,0,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by a tert-butylsilyl group at position 2 and by a [(tert-butylimino)methylene]amino group at position 5. It is a member of oxazolidines, a tertiary amino compound, a benzoxazolidine and an olefinic compound.'}"
+Cc1cn(C2CC3C(COC(CCCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O,CM,1,"{'generated_text': ""The molecule is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a tetrahydrofuran-2-yl group. It has a role as a mouse metabolite. It is an organoselenium compound and a gamma-lactone.""}"
+CN1CC(=Cc2cccs2)C2=NC(=S)NC(c3cccs3)C2C1,CI,0,"{'generated_text': 'The molecule is a member of the class of thienopyrimidines that is 2-methyl-6,7,8,9-tetrahydrothieno[3,2-c]pyrimidin-4-amine in which the amino hydrogen is replaced by a 2-thienyl group. It is a thienopyrimidine, an aryl thiol and a member of thiophenes.'}"
+COc1c(Cl)cc(C(=CCCCCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N,CI,0,{'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.'}