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data2/bbbp/.ipynb_checkpoints/valid-checkpoint.csv

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+num,name,p_np,smiles,molt5
+5,cloxacillin,1,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a [(2R,5S)-5-(2-chlorophenyl)-2-hydroxy-3-oxopropyl] group. It is a potent inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.24 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a member of ureas, an azabicycloalkane, a member of monochlorobenzenes, a member of phenols and a secondary carboxamide.'}"
+29,Org12692,1,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.'}"
+33,compound 40,1,c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1,"{'generated_text': 'The molecule is a ethanolamine compound having a (4-carbamoylmethylphenyl)methyl group at the 1-position and an N-methyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of ethanolamines, a monocarboxylic acid amide and a tertiary amino compound. It is a conjugate base of a N-methylcoclaurinium(1+).'}"
+38,prochlorperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}"
+45,dextropropoxyphene,1,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2,"{'generated_text': 'The molecule is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.'}"
+55,Bacitracin,1,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is a cyclic ketone, a beta-amino acid, a secondary alcohol and a member of guaiacols.'}"
+78,cefuroxime,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3,"{'generated_text': 'The molecule is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.'}"
+111,oxazepam,1,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+148,Oxacillin,0,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a [(1R,2S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl group. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an azabicycloalkane, a member of phenols, a carboxylic ester, a lactam and an oxacycle. It is a conjugate acid of a tetrahydrodazepin(1-).'}"
+151,chloramphenicol,0,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,"{'generated_text': 'The molecule is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.'}"
+154,Chlortetracycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the culture broth of Nocardia brasiliensis. It exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antimicrobial agent, an antineoplastic agent, an antiplasmodial drug and a bacterial metabolite. It is a tetracyclic diterpenoid, a tertiary amino compound, an enone, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+164,pipamperone,1,NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine in which the nitrogens atoms are substituted by a 3-(trifluoromethyl)phenyl group and a 6-[(2-cyclohexyl-3-hydroxypropyl)amino]hexyl group. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a member of piperidines, a tertiary amino compound, a member of cyclohexanones and a tertiary amino compound.'}"
+169,procyclidine,1,OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a cyclohexyl group. It has a role as a plant metabolite. It is a member of piperidines and a tertiary amine.'}
+170,promazine,1,CN(C)CCCN1c2ccccc2Sc3ccccc13,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.'}"
+172,Plicamycin,1,CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O,"{'generated_text': 'The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.'}"
+188,Domperidone,0,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,"{'generated_text': 'The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an ethyl group at position 6 and a carbamoyl group at position 2. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a pyrrolopyrazine, a member of ureas and a monocarboxylic acid amide.'}"
+189,promethazine-HCl,1,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a tertiary amino compound and an organochlorine compound. It derives from a promazine.'}"
+203,Bethanechol,0,[Cl-].CC(C[N+](C)(C)C)OC(N)=O,"{'generated_text': 'The molecule is an ammonium salt and a carbamate ester. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic.'}"
+204,Bretyliumtosilate,0,CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O,{'generated_text': 'The molecule is a sulfonium compound that is the S-oxide of tetramethylrhodamine. It has a role as a fluorochrome. It is a sulfonium compound and an organic cation. It derives from a tetramethylrhodamine.'}
+243,trifluperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-3-carboxylic acid substituted by a 3-(trifluoromethyl)phenyl group at position 2. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines, a monocarboxylic acid and an organofluorine compound.'}"
+245,trifluroperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.'}"
+274,Itraconazole,0,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4,"{'generated_text': 'The molecule is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.'}"
+293,Metronidazole,1,Cc1ncc(n1CCO)[N+]([O-])=O,"{'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+).'}"
+294,Mifepristone,0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C,"{'generated_text': 'The molecule is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.'}"
+371,Streptozotocin,0,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"{'generated_text': ""The molecule is a scyllo-inositol phosphate that is N-methyl-N-(sulfooxy)-L-serine having a single phospho substituent located at the 3'-position. It is a scyllo-inositol phosphate and a scyllo-inositol phosphate. It derives from a scyllo-inositol. It is a conjugate acid of a N-methyl-N-(sulfooxy)-L-serine(1-).""}"
+398,scopolamine,0,CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4,"{'generated_text': 'The molecule is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+).'}"
+408,4-hydroxymidazolam,1,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12,"{'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-chloro-6-fluoro-1,3-dihydro-2H-pyrrolo[3,4-b]indol-3-yl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is an azaspiro compound, an organochlorine compound, an organofluorine compound and a member of pyrrolidines.'}"
+413,Bromperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3,"{'generated_text': 'The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by a 3-bromo-4-fluorophenyl group and a methyl group, respectively. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an organobromine compound, a member of oxanes and an oxanesulfide. It derives from a hydride of a tetrahydro-2H-pyran.'}"
+429,valinomycin,0,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,"{'generated_text': 'The molecule is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.'}"
+445,cp107,0,c1cn(CCCCO)c(CC)c(O)c1=O,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous ethyl nitrate. It has a role as a mucolytic. It contains an ethyl nitrate.'}
+447,zidovudine,0,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,"{'generated_text': ""The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.""}"
+471,difloxacin,0,CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4,"{'generated_text': 'The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(piperazin-1-yl)phenyl group and at position 8 by a 6-fluoro-1,3-dihydro-2H-imidazol-4-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a member of monofluorobenzenes, an organofluorine compound and a monocarboxylic acid amide.'}"
+482,Hexobarbital,1,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by methyl, cyclohex-1-en-1-yl, and cyclohex-1-en-1-yl groups, respectively. It derives from a uracil.'}"
+487,Methylcyclopentane,1,CC1CCCC1,{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.'}
+488,Nor-1-chlorpromazine,1,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,"{'generated_text': 'The molecule is a thienopyrimidine that is 2-chloro-4-(4-methylthienyl)piperidine in which the nitrogen is replaced by a 3-(4-methylpiperidin-1-yl)propyl group. It is a thienopyrimidine, an organochlorine compound, a member of piperidines and a primary amino compound.'}"
+491,EMD60400,0,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,"{'generated_text': 'The molecule is a tetracyclic indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an amino 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 a tetracyclic indole alkaloid, an organic heterobicyclic compound, a secondary alcohol and a primary amino compound.'}"
+492,enoxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+493,fleroxacin,0,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O,"{'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-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl 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 difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.'}"
+495,GR88377,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,"{'generated_text': 'The molecule is a cyclic ketone that is butan-2-one substituted by a cyclohexyl and a 1,2,5,6-tetrahydropyrrolo[1,2-a]pyrazin-3-yl group at position 1, a methyl group at position 2 and a chloro group at position 4. It is a cyclic ketone, a member of pyrrolidines, an organochlorine compound and a tertiary amino compound.'}"
+498,buclizine,1,CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1,"{'generated_text': 'The molecule is a N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).'}"
+503,caffeine,1,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,"{'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-8-hydroxy-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.'}"
+512,Propanone,1,CC(C)=O,{'generated_text': 'The molecule is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals.'}
+513,GR89696_et,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,"{'generated_text': 'The molecule is a carboxylic ester that is ethyl 4-chloro-2-(cyclopropylmethoxy)-1-methylpiperidine in which the nitrogen is acylated by a 2,3,5,6-tetrachloro-1-(cyclopropylmethoxy)propyl group. It is a carboxylic ester, an organochlorine compound, a tertiary amino compound and an ethyl ester.'}"
+515,GR91272,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester obtained by formal condensation of the carboxy group of (2R)-1-(2,2-dichlorovinyl)-2,2-dimethylcyclohexanecarboxylic acid with the hydroxy group of (2R)-2-amino-3-hydroxy-2-methylcyclopent-2-en-1-one. It is a cyclohexenecarboxylate ester, an organochlorine compound, a tertiary alcohol and a cyclohexenecarboxylate ester.'}"
+516,GR94839,0,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,{'generated_text': 'The molecule is an organoammonium salt obtained by combining equimolar amounts of eprazinone and cyclohexylamine. It contains an eprazinone(1+).'}
+517,GR94839_A,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is ecgonone in which the piperidine hydrogen is substituted by a [(1S)-1-hydroxy-3-[(2S)-2-methyl-2-(trifluoromethyl)propyl]carbamoylamino group. Used (as its hydrate) for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane, a member of (trifluoromethyl)benzenes and a secondary alcohol. It is a conjugate base of an ecgononium ecgononium methyl ester(1+).'}"
+518,GR94839_B,0,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,"{'generated_text': 'The molecule is a thiazolidine alkaloid that is 1,3-thiazolidine substituted by a (2R)-2-hydroxy-3-methylbutyl group at position 2 and a (1R)-1-hydroxy-3-methylbutyl group at position 5. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against cathepsin B and L. It has a role as a metabolite and a cathepsin B inhibitor. It is a member of thiazolidines, a tertiary alcohol, a secondary alcohol, a thioester and a thioester.'}"
+519,GR94839_C,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,"{'generated_text': 'The molecule is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile.'}"
+520,GR94839_D,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,"{'generated_text': 'The molecule is a pyrrolopyrazine that is vemurafenib in which the p-hydroxy group has been converted to the corresponding epoxide. It has a role as a mycotoxin and an Aspergillus metabolite. It is a pyrrolopyrazine, an epoxide, a macrocycle and an aromatic ether. It derives from a vemurafenib.'}"
+521,GR94839_E,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,"{'generated_text': 'The molecule is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.'}"
+527,chlordiazepoxide,1,CN=C1CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline having a chloro substituent at the 7-position and a methyl substituent at the 3-position. It is a member of isoquinolines and an organochlorine compound.'}"
+531,choline,1,C[N+](C)(C)CCO,"{'generated_text': 'The molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.'}"
+532,clobazam,1,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,"{'generated_text': 'The molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+542,Triazolam,1,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic amine and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+543,GR94839_G,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,"{'generated_text': 'The molecule is a tetrahydropyridine that is 2,3-dihydropyridine which is substituted at positions 1, 4, and 5 by methyl, oxo, and carboxamide groups, respectively (the S,S diastereoisomer). It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a metabolite. It is a tetrahydropyridine, a sulfone and a tertiary amino compound. It is a conjugate base of a sofloxacin(1+).'}"
+544,GR94839_H,0,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,{'generated_text': 'The molecule is a pyrrolidinone that is vemurafenib in which the p-hydroxy group has been converted to the corresponding hydroxy derivative. It has a role as a plant metabolite. It is a pyrrolidinone and a secondary alcohol. It derives from a vemurafenib.'}
+545,GR94839_I,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 2 and by a [(4-sulfamoylphenyl)carbamoyl]nitrilo group at position 5. 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 member of pyrazolidines, a sulfone, a member of acetamides and a tertiary alcohol.'}"
+550,Levallorphan,1,Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is the N-methyl derivative of (-)-vincadifformine. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a tertiary amino compound, an organic heterotetracyclic compound and a cyclic acetal. It derives from a (-)-vincadifformine.'}"
+574,naltrexone,1,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,"{'generated_text': 'The molecule is an organic heterohexacyclic 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 heterohexacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).'}"
+575,norfloxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+595,Ebastine,0,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines, a tertiary amino compound, a methyl ketone and a member of benzenes.'}"
+599,salbutamol,0,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a tert-butyl group at position 1. It is a member of ethanolamines, a tertiary amino compound, a primary alcohol and a secondary alcohol.'}"
+603,SB204459,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 1,2,3,4-tetrahydropyridine which is substituted at positions 1, 2, and 6 by methyl, 2,4-dichlorobenzyl, and hydroxy groups, respectively (the 1S,2R,4S diastereoisomer). It is a member of tetrahydropyridines, a tertiary alcohol and a diol.'}"
+604,SB204484,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2,4-triazine-3,5(2H,4H)-dione which is substituted at positions 2, 4, and 5 by methyl, 2,4-dichlorophenyl, and ethyl groups, respectively (the 2R,4R stereoisomer). It is a member of pyrrolidines, a N-alkylpyrrolidine, a diol and a dichlorobenzene.'}"
+605,SB205563,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpentyl group at position 1. 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 organochlorine compound, a tertiary alcohol, a tertiary amino compound and an organic heterobicyclic compound.'}"
+634,ethosuximide,1,CCC1(C)CC(=O)NC1=O,"{'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 ethyl 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 pyrrolidinone and a dicarboximide.'}"
+654,tamitinol,1,CCNCc1c(O)c(C)ncc1CSC,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine substituted by a methylsulfanyl group at position 2 and a propyl group at position 5. It has a role as a metabolite. It is a thioacetate ester and a member of oxazolidines.'}"
+656,terfenadine,0,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group, while the other is replaced by a p-(3-hydroxy-2-methylpropyl)phenyl group. It is a member of piperidines, a tertiary amino compound, a methyl ketone and a member of benzenes.'}"
+664,imipramine,1,CN(C)CCCN1c2ccccc2CCc3ccccc13,"{'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.'}"
+671,28,1,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.'}"
+675,BBcpd10,0,c1(nccc(c1)c1nc([nH]n1)N)N(C)C,"{'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)-diamine substituted by a methyl group at position 6 and a tert-butylamino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a tert-butylaminol and a member of 1,2,4-triazines.'}"
+698,methocarbamol,1,COc1ccccc1OCC(O)COC(N)=O,{'generated_text': 'The molecule is a 2-oxo alkylglycero-3-phosphoethanolamine in which the alkyl group is specified as 2-oxoethyl. It has a role as a human metabolite. It is a 2-oxo alkylglycero-3-phosphoethanolamine and a glycerophospholipid. It derives from an ethyl dihydrogen phosphate.'}
+699,methopromazine,1,COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 2-(dimethylamino)ethyl group. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It is a tertiary amino compound, an organic heterotricyclic compound and an aromatic ether. It is a conjugate base of a 1-(dimethylamino)ethyl-1-(dimethylamino)ethylamine(1+).'}"
+703,methyprylon,1,CCC1(CC)C(=O)NCC(C)C1=O,{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a 3-ethyl-2-oxoethyl substituent at the nitrogen atom. It has a role as a human metabolite and a mouse metabolite. It is a cyclopropanes and an alicyclic ketone.'}
+709,Demeclocycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, an enone, an organochlorine compound, a tertiary amino compound, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+710,Desmethylclobazam,1,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,"{'generated_text': 'The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.'}"
+711,Desmonomethylpromazine,1,CNCCCN1c2ccccc2Sc3ccccc13,"{'generated_text': 'The molecule is a dibenzothiazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]thiazepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzothiazepine and a secondary amino compound.'}"
+740,apramycin,0,CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,"{'generated_text': 'The molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.'}"
+745,bacmecillinam,0,CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,"{'generated_text': 'The molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.'}"
+749,berythromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid monoester.'}"
+759,cefaloram,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O,{'generated_text': 'The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.'}
+761,cefatrizine,0,NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4,"{'generated_text': 'The molecule is a member of the class of pyrimidopyrimidines that is 2-[5-(piperazin-1-yl)pyridin-2-yl]sulfanyl-6-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-ylacetamide carrying additional hydroxy and acetyl substituents at positions 4 and 6 respectively. Used (as its hydrochloride salt) for treatment of HIV-1. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidopyrimidine, an azabicycloalkane, a N-acylpiperazine, a N-alkylpiperazine, a pyrimidone, a secondary alcohol and a monocarboxylic acid amide. It is a conjugate base of a tazobactam(1+).'}"
+763,cefazedone,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1,"{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(2,4-dichlorophenyl)-2-oxoethyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.'}"
+772,cefetrizole,0,OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heterotricyclic compound, a lactam, an oxaspiro compound, a member of imidazoles and a N-acylpyrrolidine.'}"
+775,cefmenoxime,0,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4,"{'generated_text': ""The molecule is a third-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.""}"
+776,cefmetazole,0,CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,"{'generated_text': 'The molecule is a thiomorpholinemonocarboxylic acid that is thiomorpholine-3-carboxylic acid substituted by an oxo group at position 4 and a cyano group at position 7. It is a thiomorpholinemonocarboxylic acid, a nitrile, a thiomorpholinemonocarboxylic acid and a member of pyrroles. It is a conjugate acid of a thiomorpholine-3-carboxylate.'}"
+804,cephalothin,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O,"{'generated_text': 'The molecule is a penicillanic acid ester that is the acetoxymethyl ester of cyclohexane-1,2-dicarboxylic acid. It is a prodrug for cyclohexane-1,2-dicarboxylic acid that is used for treatment of vulvovaginal candidiasis and recurrent epithelial keratitis. It has a role as an antibacterial drug, an antiinfective agent, a prodrug and an EC 2.7.11.20 (alpha-glucosidase) inhibitor. It is a penicillanic acid ester, a dicarboxylic acid monoester, an azabicycloalkane, a cyclic ketone, an acetate ester and a thiazolidinemonocarboxylic acid ester. It derives from a cyclohexane-1,2-dicarboxylic acid.'}"
+815,detorubicin,0,CCOC(OCC)C(=O)OCC(=O)C1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3a,4,7,8b-tetrahydro-1H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a 1-[(ethoxycarbonyl)oxy]ethyl group. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate cytotoxicity against a number of human tumour cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is an organic heteropentacyclic compound, an ether, a cyclic ketone, a bridged compound, an oxacycle, a cyclic ketone, a polyphenol, an aromatic ketone and a tertiary amino compound.'}"
+818,dihydrostreptomycin,0,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N,{'generated_text': 'The molecule is an amino sugar phosphate that is 4-O-[4-O-(N-guanidino)-alpha-D-glucopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate base of a 4-O-[4-O-(2-guanidino)-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2+).'}
+831,etilefrine,0,CCNCC(O)c1cccc(O)c1,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1-pyrrole substituted at position 2 by a 2-(diethylamino)ethyl group. It is an ether and a member of pyrroles.'}
+842,fusidic-acid,0,C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the carboxy group of helvolic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.'}"
+847,guamecycline,0,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CC5)C(=N)N=C(N)N)C1=O,"{'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 guanidines, a member of phenols, a pyrrolopyridine, a member of p-quinones and a tertiary amino compound.'}"
+853,imipenem,0,O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN,"{'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.'}"
+873,mezlocillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-carboxybutanamido group. It is a sulfonamide and a carbamate ester.'}
+882,nicardipine,0,COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetramethylrhodamine with methanol. It is a methyl ester and a member of tetramethylrhodamines. It derives from a tetramethylrhodamine.'}
+883,nifedipine,0,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.'}"
+885,nitrocycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O)[N+]([O-])=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted at positions 1, 5, 8, and 10a by methyl groups, and at positions 1, 3, 9, and 10 by isopropyl, hydroxy, and nitro groups, respectively (the 1aR,2S,3R,4S,5R diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a tetracyclic diterpenoid, a tertiary alcohol, a secondary alcohol and a cyclic ketone.'}"
+897,pirarubicin,0,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is an organic heteropentacyclic compound, a cyclic ether, a primary alcohol, a cyclic ketone, an oxacycle and a primary amino compound.'}"
+906,propicillin,0,CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,"{'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 thioester, an aromatic amide and a monocarboxylic acid amide.'}"
+921,sanfetrinem,0,COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).'}"
+922,sarmoxicillin,0,COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dimethylpyrrolo[2,3-b]indole substituted at positions 2 and 5 by 3-(hydroxyamino)propoxy and methoxy groups respectively. It is an ether, a member of pyrroloindoles, a gamma-lactam and a tertiary amino compound.'}"
+930,suncillin,0,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O,{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of equimolar amounts of cyclohexidine and sodium. It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a cyclohexidine(2-).'}
+939,tobicillin,0,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 1 and by a [(2-acetoxy-2-oxo-1,3-thiazol-4-yl)carbamoyl]sulfanyl group at position 5. It is a prodrug for phenylbutazone and is used for treatment of psoriasis. It has a role as an antipsoriatic, a prodrug and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of 1,3-thiazoles, a pyrazolidine, a sulfide, a carboxylic ester and an azabicycloalkane.'}"
+964,acevaltrate,1,[C@]12(OC1)[C@@H]3C(=C[C@@H]2OC(=O)CC(OC(=O)C)(C)C)C(=CO[C@H]3OC(=O)CC(C)C)COC(=O)C,"{'generated_text': 'The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.'}"
+966,acyclovir/aciclovir,1,C1=NC2=C([N]1COCCO)NC(=NC2=O)N,"{'generated_text': 'The molecule is a pyrimidotriazine that is pyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.'}"
+973,alfaxalone/renanolone,1,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C,"{'generated_text': 'The molecule is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.'}"
+979,alnespirone,1,[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-],"{'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.'}"
+986,alrestatin,1,C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O,"{'generated_text': 'The molecule is a dihydroxyquinoline that is 1,4-dihydroxyquinoline in which the hydrogens at positions 2 and 5 have been replaced by a methyl and 2-oxo-2-phenylethyl groups, respectively. It is a dihydroxyquinoline, a ketone and a tertiary alcohol.'}"
+992,amesergide,1,[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O,"{'generated_text': ""The molecule is a pyrroloindole that is 5,6-dihydro-4H-pyrrolo[1,2-b]indole which is substituted at positions 2, 3, and 9 by methyl groups, and at position 5 by a cyclohexyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the market. It has a role as an antiparkinson drug and a dopamine agonist. It is a pyrroloindole, a tertiary amino compound and an organic heteropentacyclic compound.""}"
+1016,azabuperone,1,C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-difluorophenyl)-1-(2-phenylethyl)piperazine carrying an additional 2-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl substituent at position 2. An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of isoxazoles, a member of piperidines, a tertiary amino compound and an organofluorine compound. It is a conjugate base of a rosmarin(1+).'}"
+1029,bemegride,1,C(C1(CC(NC(C1)=O)=O)C)C,"{'generated_text': 'The molecule is a delta-lactam that is piperidine-2,4-dione in which the hydrogens attached to the carbon gamma to the nitrogen are replaced by methyl groups. It has a role as a bacterial metabolite. It is a delta-lactam and a monocarboxylic acid. It derives from a piperidine-2,4-dione.'}"
+1038,bervastatin,1,[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O,"{'generated_text': ""The molecule is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary alcohol, a diol and a member of chromanes.""}"
+1103,clobetasone-butyrate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O,"{'generated_text': 'The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.'}"
+1120,clotixamide(clotixamide),1,CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1,"{'generated_text': 'The molecule is a tertiary amino compound that is N-methyl-1-naphthalene-1-sulfonamide in which the hydrogen attached to the nitrogen at position 3 is replaced by a 1-[4-(methylamino)phenyl]propyl group. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a member of naphthalenes, a tertiary amino compound and a member of naphthalenes.'}"
+1135,cyclobenzaprine,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a phenyl group. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and an aromatic amine. It derives from a hydride of a N,N-dimethylethanamine.'}"
+1142,cyproximide(ciproximide),1,C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl,"{'generated_text': 'The molecule is a quinolone that is the amide obtained from formal condensation of the carboxy group of quinoline-4-carboxylic acid with the amino group of 2-chloro-1,4-dihydroquinoline. It is a quinolone, a N-acylpiperidine, a member of monochlorobenzenes and a chloroquinoline.'}"
+1143,dacemazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O,"{'generated_text': 'The molecule is a tertiary amino compound that is tetrahydro-1H-indole substituted by a 3-(dimethylamino)propyl group at position 2. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of indoles, a tertiary amino compound and a tertiary amino compound. It is a conjugate base of a tetrahydro-1H-indole(1+).'}"
+1151,descinolone(descinolone-acetonide),1,[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,"{'generated_text': 'The molecule is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.'}"
+1154,detomidine,1,C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C,{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of xanthine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a xanthine.'}
+1164,difebarbamate,1,C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a 2-(dihydroxyethoxy)ethyl group at position 3,5 and 6, and by a pentanoyl 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 carbamate ester, a tertiary alcohol, a nitrile and a monocarboxylic acid amide.'}"
+1188,efetozole,1,C1=CC=CC=C1C(C)[N]2C=CN=C2C,"{'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 phenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles and a member of benzenes. It derives from a hydride of a 1H-imidazole.'}"
+1195,encyprate,1,C1=CC=CC=C1CN(C2CC2)C(OCC)=O,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-oxo-3-phenylpropyl group at the nitrogen atom. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a monoalkyl phosphate. It derives from a morpholine.'}
+1239,florfenicol,1,[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O,"{'generated_text': 'The molecule is a N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a (1S,2S)-2-hydroxy-1-(4-chlorophenyl)sulfonyl]aminoethyl group, while a hydrogen attached to the other nitrogen is replaced by a p-chlorophenyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding sulfonamide) for the treatment of chronic heart failure. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a drug allergen. It is a N-sulfonylurea, a member of monochlorobenzenes, a secondary alcohol, a member of pyrrolidines, a sulfone and an organochlorine compound.'}"
+1243,flubepride,1,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O,"{'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-fluorophenyl)methylidene substituent at position 5. It is a thiazolidinone, an organofluorine compound, a member of thiazolidines and a sulfonamide.'}"
+1247,flumezapine,1,C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by p-fluorophenyl groups, while those at positions 6 and 7 are replaced by pyridin-4-yl groups. It is a potent, selective inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzimidazoles, an organofluorine compound, a member of pyridines and a member of monofluorobenzenes.'}"
+1248,flumoxonide,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC,"{'generated_text': 'The molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.'}"
+1253,fluorometholone-acetate,1,[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four oxo substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+1269,fluzinamide,1,C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidin-2-one substituted at position 1 by a 2-(trifluoromethyl)phenoxy group. 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 EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a carbohydrazide, a member of oxazolidinones and a benzimidazolidinone fungicide.'}"
+1277,ftorpropazine,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted by a 2-(2-hydroxyethyl)piperidin-1-yl group at position 1, 1, and by a [3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propyl]nitrilo group at position 4. It is a sulfonamide, a member of piperidines, a member of phenols, a tertiary amino compound, a primary alcohol and a member of pyrrolidines.'}"
+1283,gemazocine,1,C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline substituted by a 2-[(2-methylpropyl)amino]-2-oxoethyl group at position 2. It is a member of quinolines, a tertiary amino compound, a cyclic ketone and an olefinic compound.'}"
+1286,girisopam,1,C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by a p-chlorophenyl, 3,4-dimethoxyphenyl, 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 member of pyrazoles, a biaryl and an aromatic ether.'}"
+1300,hydrocortisone-hemisuccinate,1,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 29-nordammara-1,17(20)-diene substituted by a hydroxy group at position 8, a 2-hydroxypropanoyl group at position 21, a methyl group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a cyclic terpene ketone, a carboxylic ester, a cyclic terpene ketone, an enol, an enone, a tertiary alcohol, a secondary alcohol and a cyclic terpene ketone.'}"
+1306,ifoxetine,1,[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O,{'generated_text': 'The molecule is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.'}
+1321,isoflupredone-acetate,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,"{'generated_text': 'The molecule is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.'}"
+1322,itrocinonide,1,[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C,"{'generated_text': 'The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an ether, a cyclic ketone, a tertiary alcohol and a member of phenols.'}"
+1345,loxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C,"{'generated_text': 'The molecule is an imidazopyridine that is imidazo[1,2-a]pyridine which is substituted at positions 2, 3, and 6 by p-chlorophenyl, 1H-imidazol-1-yl, and methyl groups, respectively. It is an imidazopyridine, a member of monochlorobenzenes, a member of imidazopyridines, a N-arylpiperazine and a primary amino compound.'}"
+1370,methylprednisolone21hemisuccinate(methylprednisolone-hemisuccinate),1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.'}"
+1374,metopon,1,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5,"{'generated_text': 'The molecule is a diterpenoid of the class of morphinane-like terpenoids isolated from the twigs of Morus nigra and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a diterpenoid, a morphinane-like terpene and a member of phenols.'}"
+1390,mometasone(mometasone-furoate),1,[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is soladulcidine carrying an oxo substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an organochlorine compound, an organic heterotetracyclic compound, a 3-oxo-Delta(1) steroid and a tertiary alpha-hydroxy ketone.'}"
+1391,monometacrine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a methyl substituent at position 1, an allyl substituent at position 3 and two naphthalen-1-yl 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 ureas and a tertiary amino compound. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+1395,moxadolen,1,[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3,"{'generated_text': 'The molecule is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol.'}"
+1410,neflumozide,1,Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is pyrido[4,3-b]carbazole carrying two ethyl substituents at positions 1 and 5 as well as a 3-(1-methylpiperidin-2-yl)propyl substituent at position 2. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a bridged compound, a cyclic ketone, a member of piperidines, a tertiary amino compound and an aromatic ketone.'}"
+1414,nicomorphine,1,[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7,"{'generated_text': 'The molecule is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.'}"
+1439,oxcarbazepine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O,"{'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.'}"
+1441,oxiracetam,1,C(N1CC(O)CC1=O)C(N)=O,{'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-hydroxyethyl group. It has a role as a metabolite. It is a member of pyrrolidin-2-ones and a triol.'}
+1442,oxisopred,1,[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C,"{'generated_text': 'The molecule is an acetate ester, a cyclic ketone, a bridged compound, an organic heterotetracyclic compound and a member of guaiacols. It has a role as a plant metabolite.'}"
+1460,perafensine,1,C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4,"{'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 phenyl, oxo, 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 aromatic amine and a member of pyrimidines. It is a conjugate base of a PF-670462 free base(2+).'}"
+1513,proxyphylline,1,C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O,"{'generated_text': 'The molecule is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.'}"
+1516,pyritinol,1,C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.'}
+1535,rofelodine,1,C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3,"{'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 pyrazines and an azaarene.'}"
+1588,taniplon,1,C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by a methyl group at position 6 and a 5-(5-cyclopropyl-1,2,4-triazol-1-yl)pentyl group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines, a member of cyclopropanes and an aromatic ether.'}"
+1600,thebacon,1,C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC,"{'generated_text': 'The molecule is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary amino compound.'}"
+1633,tracazolate,1,C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenylnitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.'}"
+1637,trefentanil,1,[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-],"{'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+).'}"
+1641,tricetamide,1,C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC,"{'generated_text': 'The molecule is an alpha-amino acid that is phenylalanine bearing two methoxy substituents at positions 3 and 4 as well as a hydroxy substituent at position 5. It has a role as a plant metabolite, an antioxidant, an anti-inflammatory agent, an apoptosis inducer and a cardioprotective agent. It is an alpha-amino acid, a polar amino acid and an aromatic ether. It contains a 4-hydroxy-3,4-dimethoxyphenyl group. It derives from a phenylalanine.'}"
+1643,triclofos,1,O=[P](O)(OCC(Cl)(Cl)Cl)O,{'generated_text': 'The molecule is an acetate salt comprising equal numbers of acetate and phosphoric acid ions. It is used as a fungicide to control canker and other diseases on a variety of crops. It has a role as an antifungal agrochemical. It is an acetate salt and an organic phosphonate. It contains a phosphonate(1-) and an acetate.'}
+1647,trocimine,1,C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 10-(4-methoxyphenyl)decyl group at the nitrogen atom. 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 member of pyrroles, an aromatic ether and a monomethoxybenzene.'}"
+1673,zoloperone,1,C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F,"{'generated_text': 'The molecule is a N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-fluorobenzoyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of monofluorobenzenes, a member of quinazolines and a tertiary amino compound.'}"
+1677,zylofuramine,1,[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 2-aminoethyl group at the nitrogen atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.'}
+1679,adinazolam,1,C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)-1H-1,2,4-triazole substituted at position 1 by a 2-(dimethylamino)benzyl group. It is a member of triazoles, a tertiary amino compound, a member of benzyl alcohols and a member of monochlorobenzenes.'}"
+1683,algestone,1,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,"{'generated_text': 'The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a methyl ketone.'}"
+1692,aminoglutethimide,1,C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3-diazaspiro[4.5]decane-7,9-dione substituted at position 3 by a benzyl group. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a member of benzenes, an enone, an aromatic amine and a primary amino compound.'}"
+1695,amoxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4,"{'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-furyl and pyrrolidin-1-yl groups respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant and a vascular endothelial growth factor receptor antagonist. It is a member of 1,3-benzoxazoles, a member of pyrrolidines, a member of furans and a monocarboxylic acid amide.'}"
+1709,benzoctamine,1,C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4,"{'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.'}"
+1724,bromperidol-decanoate,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br,"{'generated_text': 'The molecule is a hydrobromide salt that is obtained by reaction of 4-fluoro-N-2-[4-(7-methoxynonyl)piperidin-1-yl]ethyl-2,2-diphenylbutane-1,3-diol with one equivalent of hydrogen bromide. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo following systemic administration in vivo. It has a role as a dopamine agonist, a platelet aggregation inhibitor and a serotonergic agonist. It contains a 4-fluoro-N-2-[4-(7-methoxynonyl)piperidin-1-yl]ethyl-2,2-diphenylbutane-1,3-diol(1+).'}"
+1735,carfentanil,1,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a methoxyquinoline and a carboxylic ester. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a second generation antipsychotic and a drug metabolite.'}"
+1748,ciclopramine,1,C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4,"{'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, a methylamino group at position 7 and a hydroxy 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 amine, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.'}"
+1755,cintriamide(cintramide),1,C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC,"{'generated_text': ""The molecule is a member of the class of cinnamamides that is cinnamamide substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamamides and a dimethoxybenzene. It derives from an (E)-cinnamamide.""}"
+1764,clofexamide,1,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl,"{'generated_text': 'The molecule is a member of the class of phenylethanolamines that is phenylethanolamine in which the hydrogen at the para- position is substituted by a 2-chloroethyl group, while the hydrogen at the para-position is substituted by a 3,4-diaminopropyl group. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a sympathomimetic agent and a hypoglycemic agent. It is a member of phenylethanolamines, a secondary amino compound and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).'}"
+1766,clopipazan,1,CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34,"{'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 a chlorine at position 11. It is an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ether and a tertiary amino compound.'}"
+1772,cropropamide,1,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C,"{'generated_text': 'The molecule is a nitroso compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by methyl groups. It is a nitroso compound and a tertiary amino compound.'}"
+1773,cyamemazine,1,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,"{'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-[(2-amino-2-methylpropyl)(methyl)amino]-2-oxoethyl group. It is a member of amphetamines, a tertiary amino compound, a benzothiazole, a tertiary amino compound and a nitrile.'}"
+1802,diclofensine,1,C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC,"{'generated_text': ""The molecule is a member of the class of aminoacridines that is acridine carrying two chloro substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic ether and a tertiary amino compound.""}"
+1807,dimemorfan,1,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4,"{'generated_text': 'The molecule is a primary arylamine that is the 3,5-dimethyl derivative of 1-deoxypseudodrine. It is a primary arylamine and a tertiary amine. It derives from a hydride of a 1-deoxypseudodrine.'}"
+1809,dimesone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+1814,doxefazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(2-hydroxyethyl)-2-oxoethyl group at position 5. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, an antispasmodic drug and a GABAA receptor agonist. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a primary alcohol.'}"
+1827,etrabamine,1,C2=NC1=C(CC(NC)CC1)S2,"{'generated_text': 'The molecule is a thienopyrimidine that is pyrimidine which is substituted at positions 2 and 4 by o- and methyl groups, respectively. It is a thienopyrimidine, an aliphatic sulfide and a thienopyrimidine.'}"
+1838,flumethasone21pivalate(flumetasone-pivalate),1,[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O,"{'generated_text': 'The molecule is a triterpenoid that is fluorinated cortisone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a triterpenoid, an acetate ester, a cyclic terpene ketone, a member of monofluorobenzenes and a tertiary alcohol. It derives from a cortisone.'}"
+1839,flunisolide,1,[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O,"{'generated_text': 'The molecule is an organic heterooctacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterooctacyclic compound, an oxacycle, a cyclic ketone, a bridged compound and a cyclic ether.'}"
+1841,fluocinolone,1,[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F,"{'generated_text': 'The molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+1851,fluradoline,1,C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone which is substituted by a 2-(methylamino)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 secondary amino compound. It derives from a chromone.'}"
+1853,fluspiperone,1,C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine which is substituted at positions 2 and 4 by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. It is a potent, selective 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 monofluorobenzenes, an aromatic ketone, a member of piperidines, a tertiary amino compound and an aromatic ketone.'}"
+1854,flutoprazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chlorophenyl)nitrilo group, 3-fluoropropyl group and a cyclopropyl group at positions 4,6 and 7, respectively. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary amino compound.'}"
+1871,iminophenimide,1,C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethyl, phenyl and methyl groups, respectively. It derives from a uracil.'}"
+1877,isoprednidene,1,[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, oxo groups at positions 3,4 and 7, a hydroxymethyl group at position 6 and a prenyl group at position 9 (the 10S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an organic heterotetracyclic compound, a cyclic ketone, a primary alcohol, a cyclic ether and a member of p-quinones.'}"
+1881,levodopa,1,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N,"{'generated_text': 'The molecule is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.'}"
+1886,lobeline,1,C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an ethyl group at position 2 and a 3-phenylpropyl group at position 5. It is a quinolone, a tertiary alcohol and a member of benzenes.'}"
+1890,losindole,1,[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4,"{'generated_text': 'The molecule is a 3-[1-(2,4-dichlorobenzyl)-6,7-dimethyl-2-(2,4-dimethylphenyl)-3-(phenyl)propan-2-yl]-1,3-dihydro-2H-pyrrolizine-1-carboxylic acid that has R configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgicide A. It is an enantiomer of a (S)-golgicide A.'}"
+1907,methastyridone,1,C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O,"{'generated_text': 'The molecule is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.'}"
+1926,napitane,1,C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5,"{'generated_text': 'The molecule is an oxacycle that is a cyclohexane substituted at position 1 by a 1,3-oxazol-2-yl group which in turn is substituted by a p-(2,4,4-triazol-1-yl)butyl group at position 3. It has a role as an antifungal agent and a fungal metabolite. It is an organonitrogen heterocyclic compound, an oxacycle, an organonitrogen heterocyclic compound, a cyclic ketal and a cycloalkene.'}"
+1928,nealbarbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethyl, 2-methylprop-2-en-1-yl, and oxo groups, respectively. It is an alicyclic ketone, a pyrimidone, a tertiary alcohol and a carbohydrazide.'}"
+1942,oxazolam,1,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4,"{'generated_text': 'The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a chloro group at position 2, a hydroxy 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 metabolite and a plant metabolite. It is an indole alkaloid, an organochlorine compound, an organic heterotricyclic compound, a member of phenols and a cyclic ketone.'}"
+1943,oxilorphan,1,[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,"{'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.'}"
+1950,parapropamol,1,C1=C(NC(CC)=O)C=CC(=C1)O,"{'generated_text': 'The molecule is an alpha-amino acid that is propionic acid bearing an amino substituent at position 3 and a 1H-imidazol-4-yl group at position 4. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).'}"
+1976,prideperone,1,C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O,"{'generated_text': 'The molecule is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a nitrile, an aromatic ether and a member of guaiacols.'}"
+1978,profexalone,1,C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-hydroxyphenyl group at position 1 and a methyl group at position 3. It is a member of pyrroles, a member of phenols and a secondary amino compound.'}"
+1983,pyrithyldione,1,C(C1(C(C=CNC1=O)=O)CC)C,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a methyl group and at position 5 by a 2-oxoethyl group. It is a cyclic ketone and an enone.'}
+1987,razobazam,1,C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3,"{'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 methyl group and at position 6 by a 1-naphthyl group. It is used for the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrazolopyridine, a member of naphthalenes, a biaryl and an aromatic ketone.'}"
+1989,remoxipride,1,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-bromo-4-methoxy-5-(propylamino)benzoic acid with the amino group of 1-[3-(4-bromo-2,2-dimethoxyphenyl)ethyl]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, an organobromine compound, a monocarboxylic acid amide and an aromatic ether.'}"
+1996,ropizine,1,C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted at positions 1, 4, and 5 by benzyl, phenyl, and p-(p-phenyl-1H-pyrazol-3-yl)phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, AMPK). It has a role as an EC 2.7.11.3 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of pyrazoles and a member of benzenes.'}"
+2024,trepipam(trimopam),1,[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3,"{'generated_text': 'The molecule is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil.'}"
+2026,triamcinolone-diacetate,1,[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic diterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.'}"
+2028,triclacetamol,1,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O,"{'generated_text': 'The molecule is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines.'}"
+2029,triflubazam,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 3-hydroxypyrrole-2-one which is substituted at positions 3 and 5 by 2-phenylethyl and trifluoromethyl groups, respectively. It is a member of pyrroles, a member of benzenes and a member of monofluorobenzenes.'}"
+2041,vinylbital,1,C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.'}"

data2/bbbp/test.csv

@@ -0,0 +1,195 @@
+num,name,p_np,smiles,molt5
+13,18,1,C(Cl)Cl,"{'generated_text': 'The molecule is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40°C, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound.'}"
+23,SKF-93619,0,c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1,"{'generated_text': 'The molecule is a member of the class of ureas that is 1-methylurea substituted by a p-(dimethylamino)ethyl group at position 3. It is a metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of ureas, a member of phenols and a tertiary amino compound.'}"
+36,etomidate,1,CCOC(=O)c1cncn1C(C)c2ccccc2,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is ethyl nitrile substituted by a 2,6-dimethyl-1-(pyrazol-1-yl)propanoyl group at position 2. It is a member of pyrazoles, a tertiary amino compound and an ethyl ester.'}"
+37,11a,0,CN(C)c1cc(C2=NC(N)=NN2)ccn1,{'generated_text': 'The molecule is a member of the class of tetrazoles that is 1H-tetrazole which is substituted by a methyl group at position 1 and by a hydroxy group at position 5. It is a member of tetrazoles and a tertiary amino compound. It derives from a hydride of a 1H-tetrazole.'}
+79,compound 45,1,N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(2-cyclohexyl-1,3-oxazol-2-yl)propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a member of morpholines, a member of benzenes, a tertiary amino compound and an oxacycle.'}"
+81,compound 32,1,[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O,{'generated_text': 'The molecule is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.'}
+89,compound 42,1,N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an aromatic ether, a member of morpholines and a tertiary amino compound. It derives from a morpholine.'}"
+102,acetylsalicylate,0,CC(=O)Oc1ccccc1C(O)=O,{'generated_text': 'The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a cyclohexenyl group. It has a role as a plant metabolite. It is a monocarboxylic acid and a cyclohexenyl phosphate. It derives from an acetic acid. It is a conjugate acid of a cyclohex-2-en-1-yl phosphate(1-).'}
+106,Amiodarone,0,CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3,"{'generated_text': 'The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 1-[4-(diethylamino)phenoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone and a tertiary amino compound.'}"
+107,amoxicillin,0,O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O,"{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous dantrolene sodium. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a hepatoprotective agent and a prodrug. It contains a dantrolene sodium (anhydrous).'}"
+130,Betamethasone,0,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+133,carteolol,0,CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12,"{'generated_text': 'The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(dimethylamino)naphthalene-1-carboxylic acid with the amino group of 3-aminopropan-1-ol. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide, a member of naphthalenes, a tertiary amino compound and a secondary carboxamide.'}"
+138,perlapine,1,CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24,"{'generated_text': 'The molecule is an aminoalkylindole that is indole carrying a piperidin-4-yl group, methyl substituent at position 6 and a methylamino substituent at position 2. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, a member of piperidines and a tertiary amino compound. It is a conjugate base of a cinchole(1+).'}"
+149,Pentostatin,1,OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23,"{'generated_text': 'The molecule is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3, a methyl group at position 3 and an ethyl 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 a monohydroxypyridine, an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a tertiary amino compound and a secondary alcohol.'}"
+166,pregnanolone,1,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"{'generated_text': 'The molecule is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.'}"
+182,Dehydrocholic acid,0,C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O,"{'generated_text': 'The molecule is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.'}"
+187,Digoxin,0,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4,"{'generated_text': 'The molecule is a cardenolide glycoside that is the deacetyl derivative of tanghinin. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative, a tertiary alcohol and an epoxy steroid. It derives from a tanghinigenin.'}"
+191,propofol,1,CC(C)c1cccc(C(C)C)c1O,{'generated_text': 'The molecule is a tertiary alcohol that is cyclohexanol substituted by a methyl group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite and a volatile oil component. It is a tertiary alcohol and a cycloalkane.'}
+214,epinephrine,0,CNC[C@H](O)c1ccc(O)c(O)c1,"{'generated_text': 'The molecule is a member of the class of furans that is (2R)-2-(hydroxymethyl)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 ketone, an enol, an enone and a member of furans.'}"
+215,erythromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"{'generated_text': 'The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).'}"
+221,thebaine,1,COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and 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 methoxy group, and the methyl group attached to the nitrogen has been replaced by an allyl 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, 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 heteropentacyclic compound, a morphinane alkaloid and a tertiary amino compound. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.'}"
+222,thiethylperazine,1,CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1,"{'generated_text': 'The molecule is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-methylpyridin-2-yl)methyl, 2,2-dimethylthio and triethyl groups, respectively. A nicotinic antagonist used as a antiemetic, it has been shown to exhibit anticancer activity. It has a role as an alpha-adrenergic antagonist, a nicotinic antagonist and a local anaesthetic. It is a tertiary amino compound, a member of pyridines, a tertiary amino compound and an organic tricyclic compound.'}"
+227,Busulfan,1,C[S](=O)(=O)OCCCCO[S](C)(=O)=O,"{'generated_text': ""The molecule is a Good's buffer substance, pKa = 7.15 at 20 °C. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-methoxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-methoxyethyl)ammonio]ethanesulfonate.""}"
+234,Ethacrynic acid,0,CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl,"{'generated_text': 'The molecule is an acyl chloride consisting of benzoyl chloride having a 2,4-dichlorophenyl group attached to the sulfur. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an acyl chloride and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid.'}"
+244,triflupromazine,1,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,"{'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-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.'}"
+257,Hydroxycarbamide,1,NC(=O)NO,{'generated_text': 'The molecule is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group.'}
+262,hydralazine,0,NNc1nncc2ccccc12,{'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.'}
+264,Hydrocortisone,0,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23,"{'generated_text': 'The molecule is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone.'}"
+302,melphalan,0,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is propanamide substituted by a (2,4-dichlorophenyl)(2-aminoethyl)nitrilo group at position 2. It is a metabolite of the drug clofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid amide, a member of ethanolamines, a chloroacetate ester and a secondary amino compound.'}"
+305,mequitazine,0,C1CN2CCC1C(C2)CN3c4ccccc4Sc5ccccc35,"{'generated_text': 'The molecule is a phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-(1-methyl-1H-indol-3-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a N-alkylpyrrolidine and an organochlorine compound. It derives from a hydride of a 10H-phenothiazine.'}"
+308,methotrexate,0,CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O,"{'generated_text': 'The molecule is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid diamide. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid.'}"
+316,Ritonavir,0,CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4,"{'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 (1S,3S)-3-[(3S)-3-methyl-2-(methylsulfanyl)propanoyl]-2-methylpropanoyl group and a hydrogen attached to the other nitrogen is replaced by a (1R,3S)-3-methyl-2-(methylsulfanyl)propanoyl group. It is a potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of ureas, a sulfonamide, a carbamate ester and a member of ureas.'}"
+321,Stavudine,1,CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,"{'generated_text': ""The molecule is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine.""}"
+327,nandrolone,0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O,"{'generated_text': 'The molecule is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.'}"
+338,Org30526,1,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1,{'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.'}
+340,Org34167,1,c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-methylbut-1-en-3-yl group at position 4 and a methyl group at position 2 (the 2R stereoisomer). It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a primary amino compound.'}"
+342,Org5222,1,c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C,"{'generated_text': 'The molecule is a 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid that has S configuration It is the (R)-enantiomer of sertaconazole. It is an enantiomer of a (R)-sertaconazole.'}"
+353,papaverine,0,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"{'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 1 and methoxy groups at positions 6 and 7. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an aromatic ether and a member of phenols.'}"
+364,Temelastine,0,Cc1ccc(CC2=CN=C(NCCCCc3ncc(Br)cc3C)NC2=O)cn1,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is 2-[3-(4-bromocinnamylamino)propyl]pyrido[2,3-d]pyrimidin-7-one carrying additional methyl, bromo and cyclopropyl substituents at positions 4, 5 and 6 respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and an antinematodal drug. It is a pyridopyrimidine, an organobromine compound, a secondary amino compound, a tertiary amino compound and an aromatic amine.'}"
+374,Vancomycin,0,CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2,"{'generated_text': ""The molecule is a tetrahydrofuryl ester, a cyclic ketal, a tetrahydrofuryl ester, a member of phenols and a hemiaminal. It derives from an alpha-rhamnopyranosyl-(1->4)-alpha-rhamnopyranosyl-(1->2)-alpha-rhamnopyranose and a hyododenine 5'-monophosphate.""}"
+379,progesterone,0,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"{'generated_text': 'The molecule is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.'}"
+381,proscillaridin,0,CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O,"{'generated_text': 'The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a tetracyclic triterpenoid.'}"
+394,Mono-hydroxylated-L-663581,0,c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl,"{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydro-oxindole in which the hydrogens at positions 1, 3, 4, 5, and 7 have been replaced by p-chlorophenyl, methyl, and hydroxy groups, respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of oxolanes, a member of phenols, an organochlorine compound and a tertiary alcohol.'}"
+427,Triamterene,0,Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1,"{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,4-triazine substituted by an amino group at position 4 and a cyclohexyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyrazines and an aromatic amine.'}"
+442,cetirizine,0,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,{'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+).'}
+448,acepromazine,1,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.'}"
+451,allobarbital,1,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.'}"
+472,antipyrine,1,CN1N(C(=O)C=C1C)c2ccccc2,"{'generated_text': 'The molecule is a pyrazolone that is antipyrine substituted at C-4 by an acetyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine.'}"
+497,bromazepam,1,Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by a cyclopropylmethyl and a methyl group, respectively. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent, a sedative and a neurotoxin. It is a member of benzimidazoles, an organobromine compound and a heteroaryl hydroxy compound.'}"
+505,capuride,1,CCC(C)C(CC)C(=O)NC(N)=O,{'generated_text': 'The molecule is a member of the class of ureas that is urea substituted by a methyl group at position 1 and a 3-methylpent-1-en-1-yl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.'}
+522,GR94839_F,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1,"{'generated_text': 'The molecule is a pyrrolidinone that is vemurafenib in which the p-hydroxy group has been converted to the corresponding methyl ether. It is a pyrrolidinone, a tertiary alcohol and a tertiary amino compound. It derives from a vemurafenib.'}"
+526,chloralhydrate,1,OC(O)C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trichloroacetic acid with ethanol. It has a role as a trichlorobenzene insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide and an acaricide. It is a trichloroacetic acid and an ethyl ester. It derives from a trichloroacetic acid.'}"
+536,Salicyluricacid,1,OC(=O)CNC(=O)c1ccccc1O,"{'generated_text': 'The molecule is a carbamate ester that is the methyl ester of cyclohex-1-ene-1-carboxylic acid. It is a carbamate ester, an enol, a volatile organic compound and a secondary alcohol.'}"
+549,isoxicam,0,CN1C(=C(\O)Nc2cc(C)on2)/C(=O)c3ccccc3[S]1(=O)=O,"{'generated_text': 'The molecule is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,2-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.'}"
+585,diphenhylhydantoin,1,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,"{'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.'}"
+607,doxylamine succinate,1,CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.'}"
+620,5-69,1,c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,{'generated_text': 'The molecule is a triamine that is the N-methyl derivative of penicillamine. It has a role as an antidepressant and a sedative. It is a triamine and a member of methylpyridines.'}
+622,7-K08,1,c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the nitrogen is substituted by a 3-chloro-4-(trifluoromethyl)phenyl group, while the hydrogen attached to the nitrogen is substituted by a 6-[methyl(prop-2-en-1-yl)amino]hexyl group. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of pyrrolidin-2-ones, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a tertiary amino compound.'}"
+630,skb-g,0,c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O,"{'generated_text': 'The molecule is a member of the class of chromanes that is chromane which is substituted by a 2-(2,4-dioxoimidazolidin-1-yl)ethyl group at position 2, a cyclopropyl group at position 3, and a methyl group at position 5. It is a member of chromanes, an ether, a secondary alcohol and a tertiary amino compound.'}"
+632,skb-i,0,c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1,"{'generated_text': 'The molecule is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R,3R)-3-(3-methylbutyl)-2,3,8,10-tetrahydropyrimidin-1-yl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines, a member of pyrimidines and a tertiary amino compound. It derives from a hydride of a beta-carboline.'}"
+636,flupentixol,1,OCCN1CCN(CC\C=C/2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"{'generated_text': 'The molecule is a member of thioxanthenes, a member of morpholines, a tertiary amino compound and a member of (trifluoromethyl)benzenes. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug.'}"
+639,glaziovine,1,COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-hydroxy-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, a delta-lactam and a monomethoxybenzene.'}"
+644,12,0,c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br,"{'generated_text': 'The molecule is a thiocyanate compound having a 3-bromo-4-(methylsulfanyl)butyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates, an organobromine compound and a sulfoxide.'}"
+645,14,1,c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-],"{'generated_text': 'The molecule is a member of the class of thiomorpholines that is thiomorpholine-3-nitro[2,1-f][1,2,4]triazine with a 3-nitrothiazol-1-yl group at position 4. It has a role as an antidepressant and a sedative. It is a member of thiomorpholines, a C-nitro compound and a thiomorpholine.'}"
+651,2,1,s1cc(nc1\[NH]=C(\N)N)C,"{'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 groups and at position 2 by a methyl group. A fungicide, it is used for the control of rice blast. It has a role as an antifungal agrochemical. It is a member of thiadiazoles, an aromatic amine and a primary amino compound.'}"
+677,lenperone,1,Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(F)cc3,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at position 2 by a 3-(4-propionylpiperazin-1-yl)propyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanones, a N-acylpiperazine, a N-alkylpiperazine and an organofluorine compound.'}"
+683,mecloqualone,1,CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a chlorine. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+691,Aciclovir,1,NC1=NC(=O)c2ncn(COCCO)c2N1,"{'generated_text': 'The molecule is a pyrimidotriazine that is pyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.'}"
+694,mescaline,1,COc1cc(CCN)cc(OC)c1OC,"{'generated_text': 'The molecule is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.'}"
+722,orphenadrine,1,CN(C)CCOC(c1ccccc1)c2ccccc2C,"{'generated_text': 'The molecule is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.'}"
+723,Dextromethorphan,1,COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-ol bearing additional methyl and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of benzenes, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine.'}"
+739,apicycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O,"{'generated_text': 'The molecule is a monoterpenoid indole alkaloid with formula C22H22N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heteropentacyclic compound, a member of phenols, a tertiary amino compound, a monoterpenoid indole alkaloid and a tertiary alpha-hydroxy ketone.'}"
+741,arbekacin,0,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O,"{'generated_text': 'The molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (S)-2-amino-4-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.'}"
+748,bepridil,0,CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,"{'generated_text': 'The molecule is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.'}"
+764,cefcanel,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O)nn1,"{'generated_text': 'The molecule is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.'}"
+777,cefminox,0,CO[C@]1(NC(=O)CSC[C@@H](N)C(O)=O)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,"{'generated_text': 'The molecule is an alanine derivative that is the S-(5-carboxy-5-oxopentanamido) derivative of L-alanine. It is a member of alanines, an alanine derivative, a L-cysteine derivative and a tricarboxylic acid. It derives from a L-alanine.'}"
+780,ceforanide,0,NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4CC(O)=O,"{'generated_text': 'The molecule is a member of the class of pyrimidopyrimidines that is 2,5-dioxo-5,6-dihydropyrimido[2,1-b]pyrimidine-6-carboxamide which is substituted at positions 2 and 3 by (5-carboxypentyl)amino and [(2-methylpiperidin-1-yl)sulfanyl]methyl groups, 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 pyrimidopyrimidine, a member of piperidines, a monocarboxylic acid amide, an organic sulfide and a secondary carboxamide.'}"
+782,cefotiam,0,CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O,"{'generated_text': 'The molecule is a hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino and 3-amino-2-carboxypropanoyl side-groups. It contains a ceftazidime.'}"
+787,cefrotil,0,CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(O)=O,"{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.'}"
+790,cefteram,0,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cn3nnc(C)n3)/c4csc(N)n4,"{'generated_text': 'The molecule is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.'}"
+805,cetocycline,0,CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)C1=O,"{'generated_text': ""The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by hydroxy groups at positions 5, 6, 10 and 11 and an acetyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum and Calophyllum lanigerum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol.""}"
+806,clarithromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,"{'generated_text': 'The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).'}"
+807,clindamycin,0,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, and in pruritic (severe itching) skin and anorectal conditions. It has a role as an antidiuretic and a vasopressin receptor agonist. It is a monocarboxylic acid amide, a carbamate ester, an organochlorine compound and a D-arginine derivative.'}"
+808,clindamycin-phosphate,0,CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]2O,"{'generated_text': 'The molecule is a phosphoramidate ester, an organophosphate insecticide and an organochlorine compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a chlorhexidine.'}"
+817,dicloxacillin,0,Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,"{'generated_text': 'The molecule is a member of the class of imidazopyridines that is 4,5-dihydro-1H-imidazo[4,5-c]pyridine which is substituted at positions 1, 4, and 5 by (1S)-3-chloro-2-oxoethyl, methyl, and methyl groups, respectively. It is a member of imidazopyridines, a member of monochlorobenzenes, a tertiary carboxamide and a member of ureas.'}"
+820,dipivefrin,0,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,"{'generated_text': 'The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of phthalic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.'}"
+821,diproleandomycin,0,CCC(=O)O[C@H]1[C@@H](C)[C@@H](C)OC(=O)C(C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)C(C)C[C@@]4(CO4)C(=O)[C@@H]1C,"{'generated_text': 'The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an epoxide, a tertiary alcohol and a lactone.'}"
+824,docetaxel,0,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,"{'generated_text': 'The molecule is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, an epoxide and a pentacyclic triterpenoid. It derives from an azadiradione.'}"
+832,felodipine,0,CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C,"{'generated_text': 'The molecule is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.'}"
+837,flomoxef,0,[Na].CO[C@]1(NC(=O)CSC(F)(F)F)[C@H]2OCC(=C(N2C1=O)C(O)=O)CSc3nnnn3CCO,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of cefamandole. It has a role as an antibacterial drug. It contains a cefamandole(1-).'}
+845,gramicidin-s-2,0,CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,{'generated_text': 'The molecule is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.'}
+854,isepamicin,0,CNC1C(O)C(OCC1(C)O)OC2C(O)C(OC3OC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone substituted by a [6-(2-amino-2-oxoethyl)-3,5-dihydroxy-4-(hydroxymethyl)-3,5-dihydro-2H-pyran-2-yl]oxy group at position 7. It is a member of chromones, an aromatic ether, a member of pyrroles and a secondary alcohol.'}"
+855,isopropicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O,"{'generated_text': 'The molecule is a penicillanic acid ester that is the methyl ester of oseltamivir acid. It is a prodrug for oseltamivir and is used for treatment of hepatitis C. It has a role as a prodrug, a hepatitis C protease inhibitor and an antiviral drug. It is a penicillanic acid ester, a sulfide, a carbamate ester, a secondary alcohol, a tertiary alcohol and a tetrahydropyridine.'}"
+860,lexithromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O,"{'generated_text': 'The molecule is an enoate ester obtained by formal condensation of the hydroxy group of spectinomycin with the carboxy group of (2Z)-2-(2-hydroxypropan-2-yl)-7-([(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxymethyl)-2,3,5,7a-tetrahydro-1H-pyran-2-yl]acetic acid. It is a synthetic fungicide that targets rapid knockdown of various fungal pathogens. It has a role as a fungicide and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of pyrans, an enoate ester, an enol, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a spectinomycin.'}"
+862,loracarbef,0,O.N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,"{'generated_text': 'The molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(2-hydroxycyclohexyl)amino]propanoic acid with the secondary amino group of (2S,5R)-1-[(4-aminocyclohexyl)amino]-2,5-dihydro-1H-indol-1-one. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of cyclohexanones, an indolecarboxamide, a N-acylpiperidine, an aromatic amide, a tertiary alcohol and a secondary carboxamide.'}"
+868,meropenem,0,O.O.O.C[C@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C,"{'generated_text': 'The molecule is an indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an indole alkaloid, an organic heterobicyclic compound, a lactam, an enol and a hemiaminal.'}"
+874,mibefradil,0,COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C,"{'generated_text': 'The molecule is a butyl 2-(dimethylamino)-1-(2-fluorophenyl)-1,3-dihydro-2H-indol-2-one that has S configuration. It is the inactive enantiomer of the herbicide fluazifop. It is an enantiomer of a fluazifop-P.'}"
+876,mikamycin,0,CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C3CC(=O)CCN3C(=O)C(Cc4ccc(cc4)N(C)C)N(C)C(=O)C5CCCN5C1=O)c6ccccc6,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is an amide obtained by formal condensation of the carboxy group of 5-hydroxy-7-[(3-aminopyrrolidin-1-yl)carbamoyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid with the primary amino group of 2-amino-3-hydroxy-7-[(3-aminopyrrolidin-1-yl)carbonyl]aminohexan-2-one. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is 1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyrrolopyridine, a member of acetamides, a secondary carboxamide, a tertiary alcohol, a member of pyrrolidines and a delta-lactam. It is a conjugate base of an irinotecan(1+).'}"
+877,mirincamycin,0,CCCCCC1CNC(C1)C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O,"{'generated_text': 'The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at positions 2, 3, and 4 are replaced by N-hydroxypropan-2-yl, methyl, and hexanoyl groups, respectively. It has a role as an insecticide. It is a member of cyclohexanols, a cyclic ketone, an organochlorine compound and a methyl ketone.'}"
+886,novobiocin,0,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=O)C(=C(O)Oc3c2C)NC(=O)c4ccc(O)c(CC=C(C)C)c4)OC1(C)C,"{'generated_text': 'The molecule is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-dimethylchromen-2-yl)carbamoyl]threonine with the amino group of L-threonine. It has a role as a chromogenic compound. It is a N-acyl-L-threonine, a L-threonine derivative, a tertiary alcohol and a member of chromones.'}"
+891,pecocycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O,"{'generated_text': 'The molecule is a cytotoxic indole alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.'}"
+892,penamecillin,0,CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O,{'generated_text': 'The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from an alpha-amino acid.'}
+893,penicillin,0,[Na].CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)-1,3-thiazole-4-carboxylic acid with the amino group of oxalate. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a member of thiazoles and a gamma-lactam.'}"
+894,penimocycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCNC(C(=O)NC5C6SC(C)(C)C(N6C5=O)C(O)=O)c7ccccc7)C1=O,"{'generated_text': 'The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an organic heteropentacyclic compound, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.'}"
+900,piroxicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O,"{'generated_text': 'The molecule is an oligopeptide comprising of pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist.'}"
+905,propafenone,0,CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,"{'generated_text': 'The molecule is a phthalate ester that is the ethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a xenobiotic and an environmental contaminant. It is a phthalate ester and a diester.'}"
+926,spiramycin,0,COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C,"{'generated_text': ""The molecule is a cyclic ether that is 16,17-dihydro-2H,2'H-3,6'-bixanthene substituted by methyl groups at positions 2', 4', 5 and 5' and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3'. It is isolated from the marine sponge, Acanthodendrilla and exhibits antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as a metabolite, an antibacterial agent and an antimalarial. It is a member of phenols, a cyclic ether, a tertiary alcohol, an aromatic ether and a cyclic ether.""}"
+929,sultamicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O,{'generated_text': 'The molecule is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin and an o-phthalaldehydic acid.'}
+936,theodrenaline,0,CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O,"{'generated_text': 'The molecule is a pyrrolo[3,4-b]pyrazine compound having a 4-hydroxy-3-methylbutyl group at the 2-position, a hydroxymethyl group at the 4-position and an N-methylformamido 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 formamides.'}"
+941,tolcapone,0,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O,"{'generated_text': 'The molecule is a member of the class of furans that is 2-nitrofuran-1(3H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a C-nitro compound, a nitrofuranone, a cyclic ketone and an enol.'}"
+951,fenetylline,1,[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-],"{'generated_text': 'The molecule is an organic chloride salt composed of 1-carbamoyl-7-(diethylamino)-3,4-dimethylamino-2-oxo-2,3,4,5-tetrahydro-3H-1,2,4-benzotriazine-3-carboxylic acid and chloride ions in a 1:1 ratio. It is a carbamate ester and an organic chloride salt. It contains a lissamine rhodamine B(1+).'}"
+954,acecarbromal,1,C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C,"{'generated_text': 'The molecule is a hemiaminal that is heptanoic acid in which one of the hydrogens at position 5 is replaced by bromine while a second is replaced by chlorine. 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.'}"
+970,alclometasone-dipropionate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)C[C@H]2Cl)C)[C@H](C3)O)C[C@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O,"{'generated_text': 'The molecule is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.'}"
+977,allomethadione,1,C(N1C(C(C)OC1=O)=O)C=C,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by an isopropenyl group at position 2 and by a hydroxy 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 and an aromatic ether.'}"
+1001,amylene-hydrate,1,C(C(C)(C)O)C,"{'generated_text': 'The molecule is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene.'}"
+1011,atromepine,1,C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)(CO)C,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-hydroxyethyl group at the 1-position as well as a phenyl group at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, a sedative and a drug allergen. It is a member of piperidines, a member of benzenes and a primary alcohol. It derives from a piperidine. It is a conjugate base of a fenoprofen(1+).'}"
+1013,avizafone,1,[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-chloro-3-[(2-aminoethyl)amino]-2-oxopyrrolidine-5-carboxylic acid with the amino group of pyrrolidin-2-amine. It is a monocarboxylic acid amide, a member of pyrrolidines, an aromatic amide, a tertiary amino compound, a primary amino compound and a member of monochlorobenzenes.'}"
+1014,axamozide,1,C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl,"{'generated_text': 'The molecule is a phenoxazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenoxazines.'}"
+1057,butaclamol,1,[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-],{'generated_text': 'The molecule is an organic chloride salt. It has a role as a chromogenic compound. It contains a chromacyanol cation.'}
+1070,carmantadine,1,O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O,"{'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 heterotetracyclic compound, a cyclic acetal, a secondary alcohol and an oxacycle.'}"
+1072,carperone,1,C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F,"{'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-fluoroethyl and 4-fluorobenzyl groups, respectively. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrrolidin-2-ones, a member of monofluorobenzenes and a member of monofluorobenzenes.'}"
+1075,cathinone,1,[C@@H](C(C1=CC=CC=C1)=O)(C)N,{'generated_text': 'The molecule is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.'}
+1081,cetotiamine,1,C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N,"{'generated_text': 'The molecule is an organic sulfide that is the sulfide of (2E)-2-(E)-3-amino-2-(E)-N-(2-hydroxyethyl)-4-methoxybenzene-1,3-diamine in which the hydrogen of the thiol group is substituted by a 3-amino-2-oxoprop-1-en-1-yl group. It is a sulfide, an enamine, an enamine and a primary amino compound.'}"
+1083,chlorhexadol/chloralodol,1,C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O,"{'generated_text': 'The molecule is a tetrol that is hexane-1,2,3,4-tetrol carrying two chloro substituents at both position 5 and position 6. It is a ketal and a tetrol.'}"
+1085,chloroform,1,C(Cl)(Cl)Cl,"{'generated_text': 'The molecule is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes.'}"
+1093,cimepanol,1,CC(C(C1CCCCC1)O)C,{'generated_text': 'The molecule is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.'}
+1097,ciprazafone,1,C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C,"{'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-formylethyl groups at positions 2 and 2'. It is a member of pyrroles, a member of monochlorobenzenes and a member of cyclopropanes.""}"
+1116,cloroperone,1,C3=C(C(C2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)=O)C=CC(=C3)Cl,"{'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 ketone, a tertiary alcohol and a member of monochlorobenzenes.'}"
+1145,decimemide,1,C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC,"{'generated_text': 'The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a tetradecyl group at position 5 and a 10-(2,3-dimethoxyphenoxy)decyl group at position 6. It is a cyclic ketone, an aromatic ether and a substituted aniline.'}"
+1172,dimiracetam,1,O=C2N1C(NC(=O)C1)CC2,{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-deazaguanine bearing an oxo substituent at position 7. It is a pyrrolopyrimidine and a ring assembly. It derives from a 7-carboxy-7-deazaguanine.'}
+1175,diprenorphine,1,[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7,"{'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.'}"
+1181,doxapram,1,C1=CC=CC=C1C2(C(CN(C2=O)CC)CCN3CCOCC3)C4=CC=CC=C4,"{'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-(morpholin-4-yl)butyl group which in turn is substituted by a phenyl 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 morpholines, a member of benzenes and an ether.'}"
+1185,dupracetam,1,C(N1C(CCC1)=O)C(NNC(CN2C(CCC2)=O)=O)=O,"{'generated_text': 'The molecule is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional oxo substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a tertiary alpha-hydroxy ketone.'}"
+1219,fantridone,1,C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3,"{'generated_text': 'The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl 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 member of ureas.'}"
+1255,fluoxetine,1,C2=C(C(OC1=CC=C(C=C1)C(F)(F)F)CCNC)C=CC=C2,"{'generated_text': 'The molecule is a member of the class of indanes that is 3-(indan-1-yl)propane-1,2-diol in which the hydrogen at position 4 has been replaced by a 3-(methylamino)propyl group. It is a member of indanes, an aromatic ether, a secondary amino compound and a substituted aniline.'}"
+1257,flupimazine,1,C1=CC=CC3=C1N(CCCN2CCC(OCCO)CC2)C4=C(S3)C=CC(=C4)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydrogen at position 2 has been replaced by a 2-[4-(2-hydroxyethoxy)phenyl]-1H-indol-3-yl group. It is a member of quinolines, an organofluorine compound, a secondary amino compound, a primary alcohol and a member of benzenes.'}"
+1259,fluspirilene,1,C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5,"{'generated_text': 'The molecule is a pyrrolopyrimidine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyrimidine which is substituted at position 2 by a 4-(p-fluorophenyl)butyl group and at position 6 by a 3-(benzyloxy)-4-(p-fluorophenyl)butyl group. It is a potent, 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 pyrrolopyrimidine, a member of monofluorobenzenes, a tertiary amino compound, a cyclic ketone, an aromatic ether and a member of benzenes.'}"
+1288,halocortolone,1,[C@H]23C(Cl)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](F)C[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)C)C,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+1291,halopredone(halopredone-acetate),1,[C@]34([C@H]([C@H]2C([C@@]1(C(=CC(C(=C1)Br)=O)[C@@H](C2)F)C)([C@H](C3)O)F)CCC4(C(=O)CO)O)C,"{'generated_text': 'The molecule is a steroid acid that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding glucoside. It has a role as an anti-inflammatory drug. It is a steroid acid, a glucoside, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a corticosteroid. It derives from a betamethasone.'}"
+1328,levophenacylmorphan,1,C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5,"{'generated_text': 'The molecule is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 1, 1 and 4 have been replaced by hydroxy, methyl, and 5-oxo-2-phenylethyl groups, respectively. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and an aromatic ketone.'}"
+1334,lofepramine,1,[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-],{'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.'}
+1335,lometraline,1,C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl,"{'generated_text': 'The molecule is a member of the class of quinolines that is 2,6-dimethoxyquinoline in which the hydrogens at positions 3 and 6 have been replaced by a chlorine and a 2-dimethylamino group, respectively. It is a member of quinolines, an organochlorine compound, a tertiary amino compound and an aromatic ether.'}"
+1357,melperone,1,C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-difluorobenzyl)cyclohexane-1,3-diamine substituted at position 2 by a 3-(trimethylammonio)propyl group. It is a member of cyclohexanols, a tertiary amino compound and a member of monofluorobenzenes.'}"
+1378,mevastatin,1,[C@@H]23[C@@H](CC[C@@H]1C[C@H](CC(O1)=O)O)[C@H](C=CC2=CCC[C@@H]3OC([C@H](CC)C)=O)C,"{'generated_text': 'The molecule is a steroid saponin that is ergosta-7,24(28)-diene substituted by a hydroxy group at position 2, a methyl group at position 4, a carboxy group at position 21 and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a deoxyglucose derivative, a monosaccharide derivative and a monocarboxylic acid.'}"
+1404,nalmexone,1,[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5,"{'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-dimethylbut-2-en-1-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.'}"
+1406,napamezole,1,C1=C2C(=CC=C1)CCC(=C2)CC3=NCNC3,"{'generated_text': 'The molecule is a member of the class of benzimidazoles carrying a 1,3-benzodioxol-5-yl substituent at position 2. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a benzodioxole and a member of bridged compound.'}"
+1408,nefazodone,1,[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-],{'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.'}
+1426,norflurane,1,C(C(F)(F)F)F,{'generated_text': 'The molecule is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.'}
+1461,perospirone,1,[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O,{'generated_text': 'The molecule is a pentapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a pentapyrrole fundamental parent and a member of octahydronaphthalenes.'}
+1464,phenacemide,1,C1=CC=CC=C1CC(NC(N)=O)=O,"{'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 phenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a member of benzenes and a primary amino compound. It derives from an agmatine.'}"
+1477,piperacetazine,1,C1=C(C(C)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4,"{'generated_text': 'The molecule is a member of quinolines, a member of thiophenes and a primary alcohol. It has a role as a luciferin. It derives from an Oplophorus luciferin.'}"
+1484,piriqualone,1,C1=CC=CC(=C1N2C(=NC3=C(C2=O)C=CC=C3)\C=C\C4=NC=CC=C4)C,"{'generated_text': 'The molecule is an azaspiro compound that is 1-(2-phenyl-1H-pyrazol-3-yl)-7-azaspiro[4.5]decane-7,9-dione carrying two additional phenyl substituents at positions 4 and 9. It is a conjugate acid of a ferrozine.'}"
+1503,prolintane,1,C1=CC=CC=C1CC(N2CCCC2)CCC,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine.'}"
+1519,quinagolide,1,C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O,"{'generated_text': 'The molecule is a sulfonamide that is 5-fluoro-2-(1H-indol-3-yl)benzene-1-sulfonamide which is substituted by a 2-(2-hydroxyethyl)piperidin-1-yl group at position 4. It is a member of piperidines, a sulfonamide, a member of hydroxyindoles and a tertiary alcohol.'}"
+1526,retigabine,1,C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-fluorobenzyl group, while the other is substituted by a p-(3-aminopyridin-2-yl)phenyl 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 amine, a member of phenylureas, a member of pyridines and a member of monofluorobenzenes.'}"
+1542,roxoperone,1,C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F,"{'generated_text': 'The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-hydroxybenzyl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.'}"
+1548,saripidem,1,C3=C(C1=C([N]2C(=N1)C=CC=C2)CN(C(CCC)=O)C)C=CC(=C3)Cl,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(2,4-dichlorophenyl)-N-(1-acetyl)-2-oxoethyl group at position 1. It is a member of pyrazoles, a dichlorobenzene, a monocarboxylic acid amide and an aromatic ketone.'}"
+1555,sibutramine,1,C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl,"{'generated_text': ""The molecule is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trimethylamino group at the 4'-position It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole and an organochlorine compound.""}"
+1580,taltrimide,1,C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O,"{'generated_text': 'The molecule is a sulfonamide that is 5-sulfamoyl-1,3-dihydro-2H-1,4-benzothiazepin-2-one in which the hydrogen at position 3 is substituted by a 2-hydroxyphenyl group and the hydrogen at position 6 is substituted by a benzyl group. It is a sulfonamide antibiotic, a member of benzenes and a tertiary alcohol.'}"
+1603,thiazesim(tiazesim),1,C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C,"{'generated_text': 'The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogens at positions 2 and 4 have been replaced by phenyl and 3-(dimethylamino)propyl groups, respectively. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent, a beta-adrenergic antagonist, a bronchodilator agent, a sympatholytic agent and a nasal decongestant. It is a member of benzothiazoles, a tertiary amino compound and a tertiary amino compound.'}"
+1604,thiopropazate,1,C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4,"{'generated_text': 'The molecule is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.'}"
+1609,tienocarbine,1,C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an argemonine.'}
+1621,tisocromide,1,C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC,"{'generated_text': 'The molecule is a sulfonamide, a member of thiophenes and a monocarboxylic acid amide. It has a role as a diuretic and an antihypertensive agent.'}"
+1627,toloxychlorinol,1,C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C,"{'generated_text': 'The molecule is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It derives from a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).'}"
+1689,amedalin,1,CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23,"{'generated_text': 'The molecule is a member of the class of phthalazines that is 4,5,6,7-tetrahydrophthalazine in which the nitrogen has been substituted by a methyl group. It is used (generally as its hydrochloride salt) as a sedative and analgesic for the short-term management of post-operative pain. It has a role as a sedative and an analgesic. It is a member of phthalazines, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a tetrahydrophthalazine(1+).'}"
+1691,amiflamine,1,[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C,"{'generated_text': 'The molecule is a tetramic acid derivative that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a tetramic acid derivative and an organic heterobicyclic compound.'}"
+1699,asimadoline,1,[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxycyclohexyl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a secondary alcohol, an organic heterobicyclic compound, a tertiary amino compound and a member of cyclohexanols. It derives from a hydride of an ergoline.'}"
+1704,befuraline,1,C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4,"{'generated_text': 'The molecule is a N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 2,3-dihydro-1,4-benzodioxin-2-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a benzyl 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-alkylpiperazine, a benzodioxine, a monocarboxylic acid amide and a member of benzodioxoles.'}"
+1705,beloxepin,1,[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O,"{'generated_text': 'The molecule is a tetracyclic indole alkaloid that is a tetracyclic indole alkaloid isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is an indole alkaloid, a tertiary amino compound, a tetracyclic indole alkaloid and a primary alcohol.'}"
+1736,carpipramine,1,C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5,"{'generated_text': 'The molecule is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-(1-methylindol-3-yl)phenyl group. It is a pyrazolopyridine and a member of indoles.'}"
+1751,cinfenine,1,C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C,{'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.'}
+1757,citalopram,1,C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N,"{'generated_text': 'The molecule is a member of the class of psoralens that is psoralen substituted by a nitrilo group, a 3-(dimethylamino)propyl group and a p-fluorophenyl group at positions 2, 4 and 7, respectively. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of psoralens, a member of monofluorobenzenes, a nitrile and an aromatic ether. It derives from a psoralen.'}"
+1768,clovoxamine,1,C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is N-(2-chloroethyl)pyrazole carrying an additional 4-chloro substituent. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes, a diether and a tertiary amino compound.'}"
+1777,dabelotine,1,C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C,"{'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-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines.'}"
+1787,delorazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a p-chlorophenyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an anxiolytic drug, a sedative and a carcinogenic agent. It is a member of quinazolines, a primary amino compound, a secondary amino compound and a member of monochlorobenzenes.'}"
+1788,demexiptiline,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC,"{'generated_text': 'The molecule is a hydrazone, a member of naphthalenes and a member of phenylhydrazines. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer.'}"
+1789,denzimol,1,C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3,"{'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-hydroxyphenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of phenols and an aromatic ketone. It derives from a hydride of a 1H-imidazole.'}"
+1794,dextromoramide(levomoramideandracemoramide),1,C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is N-(2,6-dimethylpyrrolidin-2-one) which is substituted at the 3 position by a 2-(morpholin-4-yl)ethyl group and at the 4 position by a m-(morpholin-4-yl)phenyl 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 morpholines and a member of pyrrolidin-2-ones.'}"
+1796,dezinamide,1,C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(trifluoromethyl)phenoxy group. It is an aromatic ether, a member of morpholines and a carbohydrazide.'}"
+1800,dicarbine,1,C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3,"{'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.'}"
+1806,difluprednate,1,[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O,{'generated_text': 'The molecule is a halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.'}
+1831,fezolamine,1,C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3,"{'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.'}"
+1889,loreclezole,1,C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl,"{'generated_text': 'The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by a chloro group at position 2 and by a 3,4-dichlorophenyl group at position 5. It is a metabolite of the agrochemical, chlorpyrifos. It is a dichlorobenzene, a member of pyrimidines and a member of monochlorobenzenes.'}"
+1897,mephobarbital(methylphenobarbital),1,C2=C(C1(C(N(C(NC1=O)=O)C)=O)CC)C=CC=C2,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted at positions 1, 4 and 5 by benzyl, methyl and methoxy groups, respectively. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of pyrrolidin-2-ones and a member of benzenes.'}"
+1899,meprednisone,1,[C@H]12[C@@]([C@](C(CO)=O)(O)[C@H](C1)C)(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C,"{'generated_text': 'The molecule is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.'}"
+1912,methylprednisolone-acetate,1,[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C,"{'generated_text': 'The molecule is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, an enone, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a terpene lactone.'}"
+1933,nicodicodine,1,C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC,"{'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-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, a hemiaminal, an indolocarbazole, an organic heterohexacyclic compound, a monocarboxylic acid amide, a primary amino compound and a bridged compound.""}"
+1941,oxanamide,1,O1CCCCC1C(=O)N,"{'generated_text': 'The molecule is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.'}"
+1945,oxypertine,1,C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.'}
+1981,prosulpride,1,C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 4-(1-ethylpyrrolidin-2-yl)pyrrole-3-thione in which the thiol hydrogen is replaced by a 2-(5-carboxy-4-chloro-2-oxo-1,2-dihydropyrrolidin-1-yl)ethyl group. It is a member of pyrroles, a monocarboxylic acid amide, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.'}"
+2000,setoperone,1,C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F,"{'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 4-fluorophenyl and 4-(p-fluorophenyl)-4-oxobutyl 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 monofluorobenzenes, a sulfone, an aromatic ketone and a tertiary amino compound.'}"
+2015,ticabesone(ticabesone-propionate),1,[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 3-[(1R,2S)-2-carboxy-3-(methylthio)propyl]-8-(trifluoromethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid with the hydroxy group of 3-carboxy-2,2-difluoro-8-hydroxy-3-methyl-8-azoniabicyclo[3.2.1]octane-8-carboxylate. Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a carboxylic ester, an azabicycloalkane, a cyclic ketone, a tertiary alcohol, a carboxylic ester and a methyl sulfide.'}"
+2030,trifluomeprazine,1,C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F,"{'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-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.'}"
+2033,tropapride,1,[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4,"{'generated_text': 'The molecule is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.'}"

data2/bbbp/valid.csv

@@ -0,0 +1,206 @@
+num,name,p_np,smiles,molt5
+5,cloxacillin,1,Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a [(2R,5S)-5-(2-chlorophenyl)-2-hydroxy-3-oxopropyl] group. It is a potent inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.24 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a member of ureas, an azabicycloalkane, a member of monochlorobenzenes, a member of phenols and a secondary carboxamide.'}"
+29,Org12692,1,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.'}"
+33,compound 40,1,c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1,"{'generated_text': 'The molecule is a ethanolamine compound having a (4-carbamoylmethylphenyl)methyl group at the 1-position and an N-methyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of ethanolamines, a monocarboxylic acid amide and a tertiary amino compound. It is a conjugate base of a N-methylcoclaurinium(1+).'}"
+38,prochlorperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}"
+45,dextropropoxyphene,1,CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2,"{'generated_text': 'The molecule is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.'}"
+55,Bacitracin,1,c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O,"{'generated_text': 'The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is a cyclic ketone, a beta-amino acid, a secondary alcohol and a member of guaiacols.'}"
+78,cefuroxime,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3,"{'generated_text': 'The molecule is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.'}"
+111,oxazepam,1,OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+148,Oxacillin,0,Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a [(1R,2S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl group. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an azabicycloalkane, a member of phenols, a carboxylic ester, a lactam and an oxacycle. It is a conjugate acid of a tetrahydrodazepin(1-).'}"
+151,chloramphenicol,0,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O,"{'generated_text': 'The molecule is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.'}"
+154,Chlortetracycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the culture broth of Nocardia brasiliensis. It exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antimicrobial agent, an antineoplastic agent, an antiplasmodial drug and a bacterial metabolite. It is a tetracyclic diterpenoid, a tertiary amino compound, an enone, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+164,pipamperone,1,NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3,"{'generated_text': 'The molecule is a tertiary amino compound that is piperazine in which the nitrogens atoms are substituted by a 3-(trifluoromethyl)phenyl group and a 6-[(2-cyclohexyl-3-hydroxypropyl)amino]hexyl group. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a member of piperidines, a tertiary amino compound, a member of cyclohexanones and a tertiary amino compound.'}"
+169,procyclidine,1,OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a cyclohexyl group. It has a role as a plant metabolite. It is a member of piperidines and a tertiary amine.'}
+170,promazine,1,CN(C)CCCN1c2ccccc2Sc3ccccc13,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.'}"
+172,Plicamycin,1,CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O,"{'generated_text': 'The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.'}"
+188,Domperidone,0,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,"{'generated_text': 'The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an ethyl group at position 6 and a carbamoyl group at position 2. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a pyrrolopyrazine, a member of ureas and a monocarboxylic acid amide.'}"
+189,promethazine-HCl,1,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a tertiary amino compound and an organochlorine compound. It derives from a promazine.'}"
+203,Bethanechol,0,[Cl-].CC(C[N+](C)(C)C)OC(N)=O,"{'generated_text': 'The molecule is an ammonium salt and a carbamate ester. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic.'}"
+204,Bretyliumtosilate,0,CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O,{'generated_text': 'The molecule is a sulfonium compound that is the S-oxide of tetramethylrhodamine. It has a role as a fluorochrome. It is a sulfonium compound and an organic cation. It derives from a tetramethylrhodamine.'}
+243,trifluperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine-3-carboxylic acid substituted by a 3-(trifluoromethyl)phenyl group at position 2. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a member of morpholines, a monocarboxylic acid and an organofluorine compound.'}"
+245,trifluroperazine,1,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.'}"
+274,Itraconazole,0,CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4,"{'generated_text': 'The molecule is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.'}"
+293,Metronidazole,1,Cc1ncc(n1CCO)[N+]([O-])=O,"{'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+).'}"
+294,Mifepristone,0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C,"{'generated_text': 'The molecule is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.'}"
+371,Streptozotocin,0,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,"{'generated_text': ""The molecule is a scyllo-inositol phosphate that is N-methyl-N-(sulfooxy)-L-serine having a single phospho substituent located at the 3'-position. It is a scyllo-inositol phosphate and a scyllo-inositol phosphate. It derives from a scyllo-inositol. It is a conjugate acid of a N-methyl-N-(sulfooxy)-L-serine(1-).""}"
+398,scopolamine,0,CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4,"{'generated_text': 'The molecule is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+).'}"
+408,4-hydroxymidazolam,1,Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12,"{'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-chloro-6-fluoro-1,3-dihydro-2H-pyrrolo[3,4-b]indol-3-yl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is an azaspiro compound, an organochlorine compound, an organofluorine compound and a member of pyrrolidines.'}"
+413,Bromperidol,1,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3,"{'generated_text': 'The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by a 3-bromo-4-fluorophenyl group and a methyl group, respectively. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an organobromine compound, a member of oxanes and an oxanesulfide. It derives from a hydride of a tetrahydro-2H-pyran.'}"
+429,valinomycin,0,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,"{'generated_text': 'The molecule is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.'}"
+445,cp107,0,c1cn(CCCCO)c(CC)c(O)c1=O,{'generated_text': 'The molecule is a hydrate that is the monohydrate form of anhydrous ethyl nitrate. It has a role as a mucolytic. It contains an ethyl nitrate.'}
+447,zidovudine,0,CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,"{'generated_text': ""The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.""}"
+471,difloxacin,0,CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4,"{'generated_text': 'The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(piperazin-1-yl)phenyl group and at position 8 by a 6-fluoro-1,3-dihydro-2H-imidazol-4-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a member of monofluorobenzenes, an organofluorine compound and a monocarboxylic acid amide.'}"
+482,Hexobarbital,1,CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by methyl, cyclohex-1-en-1-yl, and cyclohex-1-en-1-yl groups, respectively. It derives from a uracil.'}"
+487,Methylcyclopentane,1,CC1CCCC1,{'generated_text': 'The molecule is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.'}
+488,Nor-1-chlorpromazine,1,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC,"{'generated_text': 'The molecule is a thienopyrimidine that is 2-chloro-4-(4-methylthienyl)piperidine in which the nitrogen is replaced by a 3-(4-methylpiperidin-1-yl)propyl group. It is a thienopyrimidine, an organochlorine compound, a member of piperidines and a primary amino compound.'}"
+491,EMD60400,0,c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1,"{'generated_text': 'The molecule is a tetracyclic indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an amino 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 a tetracyclic indole alkaloid, an organic heterobicyclic compound, a secondary alcohol and a primary amino compound.'}"
+492,enoxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+493,fleroxacin,0,CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O,"{'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-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl 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 difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.'}"
+495,GR88377,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O,"{'generated_text': 'The molecule is a cyclic ketone that is butan-2-one substituted by a cyclohexyl and a 1,2,5,6-tetrahydropyrrolo[1,2-a]pyrazin-3-yl group at position 1, a methyl group at position 2 and a chloro group at position 4. It is a cyclic ketone, a member of pyrrolidines, an organochlorine compound and a tertiary amino compound.'}"
+498,buclizine,1,CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1,"{'generated_text': 'The molecule is a N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).'}"
+503,caffeine,1,Cn1cnc2N(C)C(=O)N(C)C(=O)c12,"{'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-8-hydroxy-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.'}"
+512,Propanone,1,CC(C)=O,{'generated_text': 'The molecule is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals.'}
+513,GR89696_et,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O,"{'generated_text': 'The molecule is a carboxylic ester that is ethyl 4-chloro-2-(cyclopropylmethoxy)-1-methylpiperidine in which the nitrogen is acylated by a 2,3,5,6-tetrachloro-1-(cyclopropylmethoxy)propyl group. It is a carboxylic ester, an organochlorine compound, a tertiary amino compound and an ethyl ester.'}"
+515,GR91272,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O,"{'generated_text': 'The molecule is a cyclohexenecarboxylate ester obtained by formal condensation of the carboxy group of (2R)-1-(2,2-dichlorovinyl)-2,2-dimethylcyclohexanecarboxylic acid with the hydroxy group of (2R)-2-amino-3-hydroxy-2-methylcyclopent-2-en-1-one. It is a cyclohexenecarboxylate ester, an organochlorine compound, a tertiary alcohol and a cyclohexenecarboxylate ester.'}"
+516,GR94839,0,c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1,{'generated_text': 'The molecule is an organoammonium salt obtained by combining equimolar amounts of eprazinone and cyclohexylamine. It contains an eprazinone(1+).'}
+517,GR94839_A,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1,"{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is ecgonone in which the piperidine hydrogen is substituted by a [(1S)-1-hydroxy-3-[(2S)-2-methyl-2-(trifluoromethyl)propyl]carbamoylamino group. Used (as its hydrate) for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane, a member of (trifluoromethyl)benzenes and a secondary alcohol. It is a conjugate base of an ecgononium ecgononium methyl ester(1+).'}"
+518,GR94839_B,0,c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,"{'generated_text': 'The molecule is a thiazolidine alkaloid that is 1,3-thiazolidine substituted by a (2R)-2-hydroxy-3-methylbutyl group at position 2 and a (1R)-1-hydroxy-3-methylbutyl group at position 5. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against cathepsin B and L. It has a role as a metabolite and a cathepsin B inhibitor. It is a member of thiazolidines, a tertiary alcohol, a secondary alcohol, a thioester and a thioester.'}"
+519,GR94839_C,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F,"{'generated_text': 'The molecule is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile.'}"
+520,GR94839_D,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC,"{'generated_text': 'The molecule is a pyrrolopyrazine that is vemurafenib in which the p-hydroxy group has been converted to the corresponding epoxide. It has a role as a mycotoxin and an Aspergillus metabolite. It is a pyrrolopyrazine, an epoxide, a macrocycle and an aromatic ether. It derives from a vemurafenib.'}"
+521,GR94839_E,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1,"{'generated_text': 'The molecule is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.'}"
+527,chlordiazepoxide,1,CN=C1CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline having a chloro substituent at the 7-position and a methyl substituent at the 3-position. It is a member of isoquinolines and an organochlorine compound.'}"
+531,choline,1,C[N+](C)(C)CCO,"{'generated_text': 'The molecule is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.'}"
+532,clobazam,1,CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,"{'generated_text': 'The molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+542,Triazolam,1,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic amine and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+543,GR94839_G,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O,"{'generated_text': 'The molecule is a tetrahydropyridine that is 2,3-dihydropyridine which is substituted at positions 1, 4, and 5 by methyl, oxo, and carboxamide groups, respectively (the S,S diastereoisomer). It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a metabolite. It is a tetrahydropyridine, a sulfone and a tertiary amino compound. It is a conjugate base of a sofloxacin(1+).'}"
+544,GR94839_H,0,c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O,{'generated_text': 'The molecule is a pyrrolidinone that is vemurafenib in which the p-hydroxy group has been converted to the corresponding hydroxy derivative. It has a role as a plant metabolite. It is a pyrrolidinone and a secondary alcohol. It derives from a vemurafenib.'}
+545,GR94839_I,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 2 and by a [(4-sulfamoylphenyl)carbamoyl]nitrilo group at position 5. 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 member of pyrazolidines, a sulfone, a member of acetamides and a tertiary alcohol.'}"
+550,Levallorphan,1,Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is the N-methyl derivative of (-)-vincadifformine. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a tertiary amino compound, an organic heterotetracyclic compound and a cyclic acetal. It derives from a (-)-vincadifformine.'}"
+574,naltrexone,1,Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,"{'generated_text': 'The molecule is an organic heterohexacyclic 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 heterohexacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).'}"
+575,norfloxacin,0,CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCNCC3,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.'}"
+595,Ebastine,0,CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines, a tertiary amino compound, a methyl ketone and a member of benzenes.'}"
+599,salbutamol,0,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is 2-aminoethanol substituted by a tert-butyl group at position 1. It is a member of ethanolamines, a tertiary amino compound, a primary alcohol and a secondary alcohol.'}"
+603,SB204459,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O,"{'generated_text': 'The molecule is a member of the class of tetrahydropyridines that is 1,2,3,4-tetrahydropyridine which is substituted at positions 1, 2, and 6 by methyl, 2,4-dichlorobenzyl, and hydroxy groups, respectively (the 1S,2R,4S diastereoisomer). It is a member of tetrahydropyridines, a tertiary alcohol and a diol.'}"
+604,SB204484,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,"{'generated_text': 'The molecule is a member of the class of pyrrolidines that is 1,2,4-triazine-3,5(2H,4H)-dione which is substituted at positions 2, 4, and 5 by methyl, 2,4-dichlorophenyl, and ethyl groups, respectively (the 2R,4R stereoisomer). It is a member of pyrrolidines, a N-alkylpyrrolidine, a diol and a dichlorobenzene.'}"
+605,SB205563,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O,"{'generated_text': 'The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpentyl group at position 1. 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 organochlorine compound, a tertiary alcohol, a tertiary amino compound and an organic heterobicyclic compound.'}"
+634,ethosuximide,1,CCC1(C)CC(=O)NC1=O,"{'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 ethyl 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 pyrrolidinone and a dicarboximide.'}"
+654,tamitinol,1,CCNCc1c(O)c(C)ncc1CSC,"{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidine substituted by a methylsulfanyl group at position 2 and a propyl group at position 5. It has a role as a metabolite. It is a thioacetate ester and a member of oxazolidines.'}"
+656,terfenadine,0,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,"{'generated_text': 'The molecule is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group, while the other is replaced by a p-(3-hydroxy-2-methylpropyl)phenyl group. It is a member of piperidines, a tertiary amino compound, a methyl ketone and a member of benzenes.'}"
+664,imipramine,1,CN(C)CCCN1c2ccccc2CCc3ccccc13,"{'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.'}"
+671,28,1,C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.'}"
+675,BBcpd10,0,c1(nccc(c1)c1nc([nH]n1)N)N(C)C,"{'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)-diamine substituted by a methyl group at position 6 and a tert-butylamino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a tert-butylaminol and a member of 1,2,4-triazines.'}"
+698,methocarbamol,1,COc1ccccc1OCC(O)COC(N)=O,{'generated_text': 'The molecule is a 2-oxo alkylglycero-3-phosphoethanolamine in which the alkyl group is specified as 2-oxoethyl. It has a role as a human metabolite. It is a 2-oxo alkylglycero-3-phosphoethanolamine and a glycerophospholipid. It derives from an ethyl dihydrogen phosphate.'}
+699,methopromazine,1,COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 2-(dimethylamino)ethyl group. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It is a tertiary amino compound, an organic heterotricyclic compound and an aromatic ether. It is a conjugate base of a 1-(dimethylamino)ethyl-1-(dimethylamino)ethylamine(1+).'}"
+703,methyprylon,1,CCC1(CC)C(=O)NCC(C)C1=O,{'generated_text': 'The molecule is a member of the class of cyclopropanes carrying a 3-ethyl-2-oxoethyl substituent at the nitrogen atom. It has a role as a human metabolite and a mouse metabolite. It is a cyclopropanes and an alicyclic ketone.'}
+709,Demeclocycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, an enone, an organochlorine compound, a tertiary amino compound, a cyclic ketone and a tertiary alpha-hydroxy ketone.'}"
+710,Desmethylclobazam,1,Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1,"{'generated_text': 'The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.'}"
+711,Desmonomethylpromazine,1,CNCCCN1c2ccccc2Sc3ccccc13,"{'generated_text': 'The molecule is a dibenzothiazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]thiazepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzothiazepine and a secondary amino compound.'}"
+740,apramycin,0,CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,"{'generated_text': 'The molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.'}"
+745,bacmecillinam,0,CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O,"{'generated_text': 'The molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.'}"
+749,berythromycin,0,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"{'generated_text': 'The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid monoester.'}"
+759,cefaloram,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(O)=O,{'generated_text': 'The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.'}
+761,cefatrizine,0,NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4,"{'generated_text': 'The molecule is a member of the class of pyrimidopyrimidines that is 2-[5-(piperazin-1-yl)pyridin-2-yl]sulfanyl-6-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-ylacetamide carrying additional hydroxy and acetyl substituents at positions 4 and 6 respectively. Used (as its hydrochloride salt) for treatment of HIV-1. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidopyrimidine, an azabicycloalkane, a N-acylpiperazine, a N-alkylpiperazine, a pyrimidone, a secondary alcohol and a monocarboxylic acid amide. It is a conjugate base of a tazobactam(1+).'}"
+763,cefazedone,0,Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1,"{'generated_text': 'The molecule is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(2,4-dichlorophenyl)-2-oxoethyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.'}"
+772,cefetrizole,0,OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heterotricyclic compound, a lactam, an oxaspiro compound, a member of imidazoles and a N-acylpyrrolidine.'}"
+775,cefmenoxime,0,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4,"{'generated_text': ""The molecule is a third-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.""}"
+776,cefmetazole,0,CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C,"{'generated_text': 'The molecule is a thiomorpholinemonocarboxylic acid that is thiomorpholine-3-carboxylic acid substituted by an oxo group at position 4 and a cyano group at position 7. It is a thiomorpholinemonocarboxylic acid, a nitrile, a thiomorpholinemonocarboxylic acid and a member of pyrroles. It is a conjugate acid of a thiomorpholine-3-carboxylate.'}"
+804,cephalothin,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O,"{'generated_text': 'The molecule is a penicillanic acid ester that is the acetoxymethyl ester of cyclohexane-1,2-dicarboxylic acid. It is a prodrug for cyclohexane-1,2-dicarboxylic acid that is used for treatment of vulvovaginal candidiasis and recurrent epithelial keratitis. It has a role as an antibacterial drug, an antiinfective agent, a prodrug and an EC 2.7.11.20 (alpha-glucosidase) inhibitor. It is a penicillanic acid ester, a dicarboxylic acid monoester, an azabicycloalkane, a cyclic ketone, an acetate ester and a thiazolidinemonocarboxylic acid ester. It derives from a cyclohexane-1,2-dicarboxylic acid.'}"
+815,detorubicin,0,CCOC(OCC)C(=O)OCC(=O)C1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is 3a,4,7,8b-tetrahydro-1H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a 1-[(ethoxycarbonyl)oxy]ethyl group. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate cytotoxicity against a number of human tumour cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is an organic heteropentacyclic compound, an ether, a cyclic ketone, a bridged compound, an oxacycle, a cyclic ketone, a polyphenol, an aromatic ketone and a tertiary amino compound.'}"
+818,dihydrostreptomycin,0,CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H](C)[C@]2(O)CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N,{'generated_text': 'The molecule is an amino sugar phosphate that is 4-O-[4-O-(N-guanidino)-alpha-D-glucopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate base of a 4-O-[4-O-(2-guanidino)-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2+).'}
+831,etilefrine,0,CCNCC(O)c1cccc(O)c1,{'generated_text': 'The molecule is a member of the class of pyrroles that is 1-pyrrole substituted at position 2 by a 2-(diethylamino)ethyl group. It is an ether and a member of pyrroles.'}
+842,fusidic-acid,0,C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the carboxy group of helvolic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.'}"
+847,guamecycline,0,CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)\C(=C(/O)NCN5CCN(CC5)C(=N)N=C(N)N)C1=O,"{'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 guanidines, a member of phenols, a pyrrolopyridine, a member of p-quinones and a tertiary amino compound.'}"
+853,imipenem,0,O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN,"{'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.'}"
+873,mezlocillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O,{'generated_text': 'The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-carboxybutanamido group. It is a sulfonamide and a carbamate ester.'}
+882,nicardipine,0,COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C,{'generated_text': 'The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tetramethylrhodamine with methanol. It is a methyl ester and a member of tetramethylrhodamines. It derives from a tetramethylrhodamine.'}
+883,nifedipine,0,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+]([O-])=O)C(=O)OC)C,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.'}"
+885,nitrocycline,0,CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O)[N+]([O-])=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted at positions 1, 5, 8, and 10a by methyl groups, and at positions 1, 3, 9, and 10 by isopropyl, hydroxy, and nitro groups, respectively (the 1aR,2S,3R,4S,5R diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a tetracyclic diterpenoid, a tertiary alcohol, a secondary alcohol and a cyclic ketone.'}"
+897,pirarubicin,0,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is an organic heteropentacyclic compound, a cyclic ether, a primary alcohol, a cyclic ketone, an oxacycle and a primary amino compound.'}"
+906,propicillin,0,CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O,"{'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 thioester, an aromatic amide and a monocarboxylic acid amide.'}"
+921,sanfetrinem,0,COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).'}"
+922,sarmoxicillin,0,COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,"{'generated_text': 'The molecule is a member of the class of pyrroloindoles that is 1,3-dimethylpyrrolo[2,3-b]indole substituted at positions 2 and 5 by 3-(hydroxyamino)propoxy and methoxy groups respectively. It is an ether, a member of pyrroloindoles, a gamma-lactam and a tertiary amino compound.'}"
+930,suncillin,0,[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N[S]([O-])(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O,{'generated_text': 'The molecule is an organic sodium salt that is the disodium salt of equimolar amounts of cyclohexidine and sodium. It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a cyclohexidine(2-).'}
+939,tobicillin,0,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1,"{'generated_text': 'The molecule is a pyrazolidine that is phenylbutazone which is substituted by a methyl group at position 1 and by a [(2-acetoxy-2-oxo-1,3-thiazol-4-yl)carbamoyl]sulfanyl group at position 5. It is a prodrug for phenylbutazone and is used for treatment of psoriasis. It has a role as an antipsoriatic, a prodrug and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of 1,3-thiazoles, a pyrazolidine, a sulfide, a carboxylic ester and an azabicycloalkane.'}"
+964,acevaltrate,1,[C@]12(OC1)[C@@H]3C(=C[C@@H]2OC(=O)CC(OC(=O)C)(C)C)C(=CO[C@H]3OC(=O)CC(C)C)COC(=O)C,"{'generated_text': 'The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.'}"
+966,acyclovir/aciclovir,1,C1=NC2=C([N]1COCCO)NC(=NC2=O)N,"{'generated_text': 'The molecule is a pyrimidotriazine that is pyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.'}"
+973,alfaxalone/renanolone,1,[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C,"{'generated_text': 'The molecule is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.'}"
+979,alnespirone,1,[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-],"{'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.'}"
+986,alrestatin,1,C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O,"{'generated_text': 'The molecule is a dihydroxyquinoline that is 1,4-dihydroxyquinoline in which the hydrogens at positions 2 and 5 have been replaced by a methyl and 2-oxo-2-phenylethyl groups, respectively. It is a dihydroxyquinoline, a ketone and a tertiary alcohol.'}"
+992,amesergide,1,[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O,"{'generated_text': ""The molecule is a pyrroloindole that is 5,6-dihydro-4H-pyrrolo[1,2-b]indole which is substituted at positions 2, 3, and 9 by methyl groups, and at position 5 by a cyclohexyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the market. It has a role as an antiparkinson drug and a dopamine agonist. It is a pyrroloindole, a tertiary amino compound and an organic heteropentacyclic compound.""}"
+1016,azabuperone,1,C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F,"{'generated_text': 'The molecule is a tertiary amino compound that is N-(2,6-difluorophenyl)-1-(2-phenylethyl)piperazine carrying an additional 2-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl substituent at position 2. An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of isoxazoles, a member of piperidines, a tertiary amino compound and an organofluorine compound. It is a conjugate base of a rosmarin(1+).'}"
+1029,bemegride,1,C(C1(CC(NC(C1)=O)=O)C)C,"{'generated_text': 'The molecule is a delta-lactam that is piperidine-2,4-dione in which the hydrogens attached to the carbon gamma to the nitrogen are replaced by methyl groups. It has a role as a bacterial metabolite. It is a delta-lactam and a monocarboxylic acid. It derives from a piperidine-2,4-dione.'}"
+1038,bervastatin,1,[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O,"{'generated_text': ""The molecule is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary alcohol, a diol and a member of chromanes.""}"
+1103,clobetasone-butyrate,1,[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O,"{'generated_text': 'The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.'}"
+1120,clotixamide(clotixamide),1,CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1,"{'generated_text': 'The molecule is a tertiary amino compound that is N-methyl-1-naphthalene-1-sulfonamide in which the hydrogen attached to the nitrogen at position 3 is replaced by a 1-[4-(methylamino)phenyl]propyl group. It has a role as an antidepressant, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a member of naphthalenes, a tertiary amino compound and a member of naphthalenes.'}"
+1135,cyclobenzaprine,1,C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C,"{'generated_text': 'The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a phenyl group. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and an aromatic amine. It derives from a hydride of a N,N-dimethylethanamine.'}"
+1142,cyproximide(ciproximide),1,C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl,"{'generated_text': 'The molecule is a quinolone that is the amide obtained from formal condensation of the carboxy group of quinoline-4-carboxylic acid with the amino group of 2-chloro-1,4-dihydroquinoline. It is a quinolone, a N-acylpiperidine, a member of monochlorobenzenes and a chloroquinoline.'}"
+1143,dacemazine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O,"{'generated_text': 'The molecule is a tertiary amino compound that is tetrahydro-1H-indole substituted by a 3-(dimethylamino)propyl group at position 2. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of indoles, a tertiary amino compound and a tertiary amino compound. It is a conjugate base of a tetrahydro-1H-indole(1+).'}"
+1151,descinolone(descinolone-acetonide),1,[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,"{'generated_text': 'The molecule is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.'}"
+1154,detomidine,1,C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C,{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of xanthine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a xanthine.'}
+1164,difebarbamate,1,C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a 2-(dihydroxyethoxy)ethyl group at position 3,5 and 6, and by a pentanoyl 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 carbamate ester, a tertiary alcohol, a nitrile and a monocarboxylic acid amide.'}"
+1188,efetozole,1,C1=CC=CC=C1C(C)[N]2C=CN=C2C,"{'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 phenyl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles and a member of benzenes. It derives from a hydride of a 1H-imidazole.'}"
+1195,encyprate,1,C1=CC=CC=C1CN(C2CC2)C(OCC)=O,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 3-oxo-3-phenylpropyl group at the nitrogen atom. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a monoalkyl phosphate. It derives from a morpholine.'}
+1239,florfenicol,1,[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O,"{'generated_text': 'The molecule is a N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a (1S,2S)-2-hydroxy-1-(4-chlorophenyl)sulfonyl]aminoethyl group, while a hydrogen attached to the other nitrogen is replaced by a p-chlorophenyl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding sulfonamide) for the treatment of chronic heart failure. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a drug allergen. It is a N-sulfonylurea, a member of monochlorobenzenes, a secondary alcohol, a member of pyrrolidines, a sulfone and an organochlorine compound.'}"
+1243,flubepride,1,C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O,"{'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-fluorophenyl)methylidene substituent at position 5. It is a thiazolidinone, an organofluorine compound, a member of thiazolidines and a sulfonamide.'}"
+1247,flumezapine,1,C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by p-fluorophenyl groups, while those at positions 6 and 7 are replaced by pyridin-4-yl groups. It is a potent, selective inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzimidazoles, an organofluorine compound, a member of pyridines and a member of monofluorobenzenes.'}"
+1248,flumoxonide,1,[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC,"{'generated_text': 'The molecule is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.'}"
+1253,fluorometholone-acetate,1,[C@]23([C@H]([C@H]1[C@]([C@@](OC(C)=O)(C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)C=C[C@]34C)F,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four oxo substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+1269,fluzinamide,1,C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F,"{'generated_text': 'The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidin-2-one substituted at position 1 by a 2-(trifluoromethyl)phenoxy group. 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 EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a carbohydrazide, a member of oxazolidinones and a benzimidazolidinone fungicide.'}"
+1277,ftorpropazine,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O,"{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted by a 2-(2-hydroxyethyl)piperidin-1-yl group at position 1, 1, and by a [3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propyl]nitrilo group at position 4. It is a sulfonamide, a member of piperidines, a member of phenols, a tertiary amino compound, a primary alcohol and a member of pyrrolidines.'}"
+1283,gemazocine,1,C1=C(O)C=CC4=C1C3(C(C(N(CC2CC2)CC3)C4)(C)C)CC,"{'generated_text': 'The molecule is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline substituted by a 2-[(2-methylpropyl)amino]-2-oxoethyl group at position 2. It is a member of quinolines, a tertiary amino compound, a cyclic ketone and an olefinic compound.'}"
+1286,girisopam,1,C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by a p-chlorophenyl, 3,4-dimethoxyphenyl, 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 member of pyrazoles, a biaryl and an aromatic ether.'}"
+1300,hydrocortisone-hemisuccinate,1,[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO,"{'generated_text': 'The molecule is a cyclic terpene ketone that is 29-nordammara-1,17(20)-diene substituted by a hydroxy group at position 8, a 2-hydroxypropanoyl group at position 21, a methyl group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a cyclic terpene ketone, a carboxylic ester, a cyclic terpene ketone, an enol, an enone, a tertiary alcohol, a secondary alcohol and a cyclic terpene ketone.'}"
+1306,ifoxetine,1,[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O,{'generated_text': 'The molecule is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.'}
+1321,isoflupredone-acetate,1,[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F,"{'generated_text': 'The molecule is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.'}"
+1322,itrocinonide,1,[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C,"{'generated_text': 'The molecule is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an ether, a cyclic ketone, a tertiary alcohol and a member of phenols.'}"
+1345,loxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C,"{'generated_text': 'The molecule is an imidazopyridine that is imidazo[1,2-a]pyridine which is substituted at positions 2, 3, and 6 by p-chlorophenyl, 1H-imidazol-1-yl, and methyl groups, respectively. It is an imidazopyridine, a member of monochlorobenzenes, a member of imidazopyridines, a N-arylpiperazine and a primary amino compound.'}"
+1370,methylprednisolone21hemisuccinate(methylprednisolone-hemisuccinate),1,[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O,"{'generated_text': 'The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.'}"
+1374,metopon,1,[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5,"{'generated_text': 'The molecule is a diterpenoid of the class of morphinane-like terpenoids isolated from the twigs of Morus nigra and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a diterpenoid, a morphinane-like terpene and a member of phenols.'}"
+1390,mometasone(mometasone-furoate),1,[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is soladulcidine carrying an oxo substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an organochlorine compound, an organic heterotetracyclic compound, a 3-oxo-Delta(1) steroid and a tertiary alpha-hydroxy ketone.'}"
+1391,monometacrine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC,"{'generated_text': 'The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a methyl substituent at position 1, an allyl substituent at position 3 and two naphthalen-1-yl 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 ureas and a tertiary amino compound. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).'}"
+1395,moxadolen,1,[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3,"{'generated_text': 'The molecule is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol.'}"
+1410,neflumozide,1,Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5,"{'generated_text': 'The molecule is an organic heteropentacyclic compound that is pyrido[4,3-b]carbazole carrying two ethyl substituents at positions 1 and 5 as well as a 3-(1-methylpiperidin-2-yl)propyl substituent at position 2. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a bridged compound, a cyclic ketone, a member of piperidines, a tertiary amino compound and an aromatic ketone.'}"
+1414,nicomorphine,1,[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7,"{'generated_text': 'The molecule is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.'}"
+1439,oxcarbazepine,1,C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O,"{'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.'}"
+1441,oxiracetam,1,C(N1CC(O)CC1=O)C(N)=O,{'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-hydroxyethyl group. It has a role as a metabolite. It is a member of pyrrolidin-2-ones and a triol.'}
+1442,oxisopred,1,[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C,"{'generated_text': 'The molecule is an acetate ester, a cyclic ketone, a bridged compound, an organic heterotetracyclic compound and a member of guaiacols. It has a role as a plant metabolite.'}"
+1460,perafensine,1,C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4,"{'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 phenyl, oxo, 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 aromatic amine and a member of pyrimidines. It is a conjugate base of a PF-670462 free base(2+).'}"
+1513,proxyphylline,1,C1=NC2=C([N]1CC(C)O)C(N(C)C(N2C)=O)=O,"{'generated_text': 'The molecule is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.'}"
+1516,pyritinol,1,C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C,{'generated_text': 'The molecule is an organic disulfide obtained by oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.'}
+1535,rofelodine,1,C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3,"{'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 pyrazines and an azaarene.'}"
+1588,taniplon,1,C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by a methyl group at position 6 and a 5-(5-cyclopropyl-1,2,4-triazol-1-yl)pentyl group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines, a member of cyclopropanes and an aromatic ether.'}"
+1600,thebacon,1,C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC,"{'generated_text': 'The molecule is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary amino compound.'}"
+1633,tracazolate,1,C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC,"{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenylnitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.'}"
+1637,trefentanil,1,[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-],"{'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+).'}"
+1641,tricetamide,1,C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC,"{'generated_text': 'The molecule is an alpha-amino acid that is phenylalanine bearing two methoxy substituents at positions 3 and 4 as well as a hydroxy substituent at position 5. It has a role as a plant metabolite, an antioxidant, an anti-inflammatory agent, an apoptosis inducer and a cardioprotective agent. It is an alpha-amino acid, a polar amino acid and an aromatic ether. It contains a 4-hydroxy-3,4-dimethoxyphenyl group. It derives from a phenylalanine.'}"
+1643,triclofos,1,O=[P](O)(OCC(Cl)(Cl)Cl)O,{'generated_text': 'The molecule is an acetate salt comprising equal numbers of acetate and phosphoric acid ions. It is used as a fungicide to control canker and other diseases on a variety of crops. It has a role as an antifungal agrochemical. It is an acetate salt and an organic phosphonate. It contains a phosphonate(1-) and an acetate.'}
+1647,trocimine,1,C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 10-(4-methoxyphenyl)decyl group at the nitrogen atom. 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 member of pyrroles, an aromatic ether and a monomethoxybenzene.'}"
+1673,zoloperone,1,C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F,"{'generated_text': 'The molecule is a N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-fluorobenzoyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of monofluorobenzenes, a member of quinazolines and a tertiary amino compound.'}"
+1677,zylofuramine,1,[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC,{'generated_text': 'The molecule is a member of the class of morpholines that is morpholine substituted by a 2-aminoethyl group at the nitrogen atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.'}
+1679,adinazolam,1,C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl,"{'generated_text': 'The molecule is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)-1H-1,2,4-triazole substituted at position 1 by a 2-(dimethylamino)benzyl group. It is a member of triazoles, a tertiary amino compound, a member of benzyl alcohols and a member of monochlorobenzenes.'}"
+1683,algestone,1,[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C,"{'generated_text': 'The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a methyl ketone.'}"
+1692,aminoglutethimide,1,C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N,"{'generated_text': 'The molecule is an azaspiro compound that is 1,3-diazaspiro[4.5]decane-7,9-dione substituted at position 3 by a benzyl group. It has a role as an antineoplastic agent and a metabolite. It is an azaspiro compound, a member of benzenes, an enone, an aromatic amine and a primary amino compound.'}"
+1695,amoxapine,1,C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4,"{'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-furyl and pyrrolidin-1-yl groups respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant and a vascular endothelial growth factor receptor antagonist. It is a member of 1,3-benzoxazoles, a member of pyrrolidines, a member of furans and a monocarboxylic acid amide.'}"
+1709,benzoctamine,1,C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4,"{'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.'}"
+1724,bromperidol-decanoate,1,C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br,"{'generated_text': 'The molecule is a hydrobromide salt that is obtained by reaction of 4-fluoro-N-2-[4-(7-methoxynonyl)piperidin-1-yl]ethyl-2,2-diphenylbutane-1,3-diol with one equivalent of hydrogen bromide. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo following systemic administration in vivo. It has a role as a dopamine agonist, a platelet aggregation inhibitor and a serotonergic agonist. It contains a 4-fluoro-N-2-[4-(7-methoxynonyl)piperidin-1-yl]ethyl-2,2-diphenylbutane-1,3-diol(1+).'}"
+1735,carfentanil,1,C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a methoxyquinoline and a carboxylic ester. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a second generation antipsychotic and a drug metabolite.'}"
+1748,ciclopramine,1,C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4,"{'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, a methylamino group at position 7 and a hydroxy 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 amine, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.'}"
+1755,cintriamide(cintramide),1,C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC,"{'generated_text': ""The molecule is a member of the class of cinnamamides that is cinnamamide substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamamides and a dimethoxybenzene. It derives from an (E)-cinnamamide.""}"
+1764,clofexamide,1,C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl,"{'generated_text': 'The molecule is a member of the class of phenylethanolamines that is phenylethanolamine in which the hydrogen at the para- position is substituted by a 2-chloroethyl group, while the hydrogen at the para-position is substituted by a 3,4-diaminopropyl group. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a sympathomimetic agent and a hypoglycemic agent. It is a member of phenylethanolamines, a secondary amino compound and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).'}"
+1766,clopipazan,1,CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34,"{'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 a chlorine at position 11. It is an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ether and a tertiary amino compound.'}"
+1772,cropropamide,1,C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C,"{'generated_text': 'The molecule is a nitroso compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by methyl groups. It is a nitroso compound and a tertiary amino compound.'}"
+1773,cyamemazine,1,C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C,"{'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-[(2-amino-2-methylpropyl)(methyl)amino]-2-oxoethyl group. It is a member of amphetamines, a tertiary amino compound, a benzothiazole, a tertiary amino compound and a nitrile.'}"
+1802,diclofensine,1,C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC,"{'generated_text': ""The molecule is a member of the class of aminoacridines that is acridine carrying two chloro substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic ether and a tertiary amino compound.""}"
+1807,dimemorfan,1,[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4,"{'generated_text': 'The molecule is a primary arylamine that is the 3,5-dimethyl derivative of 1-deoxypseudodrine. It is a primary arylamine and a tertiary amine. It derives from a hydride of a 1-deoxypseudodrine.'}"
+1809,dimesone,1,[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+1814,doxefazepam,1,C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(2-hydroxyethyl)-2-oxoethyl group at position 5. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, an antispasmodic drug and a GABAA receptor agonist. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a primary alcohol.'}"
+1827,etrabamine,1,C2=NC1=C(CC(NC)CC1)S2,"{'generated_text': 'The molecule is a thienopyrimidine that is pyrimidine which is substituted at positions 2 and 4 by o- and methyl groups, respectively. It is a thienopyrimidine, an aliphatic sulfide and a thienopyrimidine.'}"
+1838,flumethasone21pivalate(flumetasone-pivalate),1,[C@]12(F)[C@H](CC4([C@H](C1C[C@@H](C3=CC(=O)C=CC23C)F)C[C@H]([C@]4(O)C(=O)COC(=O)C(C)(C)C)C)C)O,"{'generated_text': 'The molecule is a triterpenoid that is fluorinated cortisone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a triterpenoid, an acetate ester, a cyclic terpene ketone, a member of monofluorobenzenes and a tertiary alcohol. It derives from a cortisone.'}"
+1839,flunisolide,1,[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O,"{'generated_text': 'The molecule is an organic heterooctacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterooctacyclic compound, an oxacycle, a cyclic ketone, a bridged compound and a cyclic ether.'}"
+1841,fluocinolone,1,[C@H]2(C1=CC(=O)C=C[C@@]1([C@@]4([C@@H](C2)[C@@H]3C[C@@H](O)[C@]([C@@]3(C)C[C@@H]4O)(O)C(=O)CO)F)C)F,"{'generated_text': 'The molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+1851,fluradoline,1,C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3,"{'generated_text': 'The molecule is a member of the class of chromones that is chromone which is substituted by a 2-(methylamino)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 secondary amino compound. It derives from a chromone.'}"
+1853,fluspiperone,1,C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dihydropyrrolo[2,3-c]pyridine which is substituted at positions 2 and 4 by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. It is a potent, selective 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 monofluorobenzenes, an aromatic ketone, a member of piperidines, a tertiary amino compound and an aromatic ketone.'}"
+1854,flutoprazepam,1,C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chlorophenyl)nitrilo group, 3-fluoropropyl group and a cyclopropyl group at positions 4,6 and 7, respectively. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary amino compound.'}"
+1871,iminophenimide,1,C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethyl, phenyl and methyl groups, respectively. It derives from a uracil.'}"
+1877,isoprednidene,1,[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, oxo groups at positions 3,4 and 7, a hydroxymethyl group at position 6 and a prenyl group at position 9 (the 10S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an organic heterotetracyclic compound, a cyclic ketone, a primary alcohol, a cyclic ether and a member of p-quinones.'}"
+1881,levodopa,1,[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N,"{'generated_text': 'The molecule is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.'}"
+1886,lobeline,1,C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3,"{'generated_text': 'The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an ethyl group at position 2 and a 3-phenylpropyl group at position 5. It is a quinolone, a tertiary alcohol and a member of benzenes.'}"
+1890,losindole,1,[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4,"{'generated_text': 'The molecule is a 3-[1-(2,4-dichlorobenzyl)-6,7-dimethyl-2-(2,4-dimethylphenyl)-3-(phenyl)propan-2-yl]-1,3-dihydro-2H-pyrrolizine-1-carboxylic acid that has R configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgicide A. It is an enantiomer of a (S)-golgicide A.'}"
+1907,methastyridone,1,C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O,"{'generated_text': 'The molecule is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.'}"
+1926,napitane,1,C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5,"{'generated_text': 'The molecule is an oxacycle that is a cyclohexane substituted at position 1 by a 1,3-oxazol-2-yl group which in turn is substituted by a p-(2,4,4-triazol-1-yl)butyl group at position 3. It has a role as an antifungal agent and a fungal metabolite. It is an organonitrogen heterocyclic compound, an oxacycle, an organonitrogen heterocyclic compound, a cyclic ketal and a cycloalkene.'}"
+1928,nealbarbital,1,C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C,"{'generated_text': 'The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethyl, 2-methylprop-2-en-1-yl, and oxo groups, respectively. It is an alicyclic ketone, a pyrimidone, a tertiary alcohol and a carbohydrazide.'}"
+1942,oxazolam,1,[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4,"{'generated_text': 'The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a chloro group at position 2, a hydroxy 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 metabolite and a plant metabolite. It is an indole alkaloid, an organochlorine compound, an organic heterotricyclic compound, a member of phenols and a cyclic ketone.'}"
+1943,oxilorphan,1,[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,"{'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.'}"
+1950,parapropamol,1,C1=C(NC(CC)=O)C=CC(=C1)O,"{'generated_text': 'The molecule is an alpha-amino acid that is propionic acid bearing an amino substituent at position 3 and a 1H-imidazol-4-yl group at position 4. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).'}"
+1976,prideperone,1,C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O,"{'generated_text': 'The molecule is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a nitrile, an aromatic ether and a member of guaiacols.'}"
+1978,profexalone,1,C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-hydroxyphenyl group at position 1 and a methyl group at position 3. It is a member of pyrroles, a member of phenols and a secondary amino compound.'}"
+1983,pyrithyldione,1,C(C1(C(C=CNC1=O)=O)CC)C,{'generated_text': 'The molecule is a cyclic ketone that is cyclopentanone substituted at position 3 by a methyl group and at position 5 by a 2-oxoethyl group. It is a cyclic ketone and an enone.'}
+1987,razobazam,1,C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3,"{'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 methyl group and at position 6 by a 1-naphthyl group. It is used for the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrazolopyridine, a member of naphthalenes, a biaryl and an aromatic ketone.'}"
+1989,remoxipride,1,[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC,"{'generated_text': 'The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-bromo-4-methoxy-5-(propylamino)benzoic acid with the amino group of 1-[3-(4-bromo-2,2-dimethoxyphenyl)ethyl]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, an organobromine compound, a monocarboxylic acid amide and an aromatic ether.'}"
+1996,ropizine,1,C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted at positions 1, 4, and 5 by benzyl, phenyl, and p-(p-phenyl-1H-pyrazol-3-yl)phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, AMPK). It has a role as an EC 2.7.11.3 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of pyrazoles and a member of benzenes.'}"
+2024,trepipam(trimopam),1,[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3,"{'generated_text': 'The molecule is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil.'}"
+2026,triamcinolone-diacetate,1,[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic diterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.'}"
+2028,triclacetamol,1,C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O,"{'generated_text': 'The molecule is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines.'}"
+2029,triflubazam,1,C1=C(C(F)(F)F)C=CC3=C1N(C2=CC=CC=C2)C(CC(N3C)=O)=O,"{'generated_text': 'The molecule is a member of the class of pyrroles that is 3-hydroxypyrrole-2-one which is substituted at positions 3 and 5 by 2-phenylethyl and trifluoromethyl groups, respectively. It is a member of pyrroles, a member of benzenes and a member of monofluorobenzenes.'}"
+2041,vinylbital,1,C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC,"{'generated_text': 'The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.'}"

data2/clintox/.ipynb_checkpoints/valid-checkpoint.csv

@@ -0,0 +1,149 @@
+smiles,FDA_APPROVED,CT_TOX,molt5
+[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,1,0,{'generated_text': 'The molecule is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).'}
+[Se],0,1,{'generated_text': 'The molecule is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide.'}
+B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O,1,0,"{'generated_text': 'The molecule is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.'}"
+C(OC(C(F)(F)F)C(F)(F)F)F,1,0,"{'generated_text': 'The molecule is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.'}"
+C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,1,0,{'generated_text': 'The molecule is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.'}
+C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+],1,0,{'generated_text': 'The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [(2Z)-5-(beta-D-ribofuranosyl)-5-(beta-D-ribofuranosyloxy)lysyl]glycyl-L-arginine; major species at pH 7.3. It is a conjugate acid of a [(2Z)-5-(beta-D-ribofuranosyloxy)lysyl]glycyl-L-arginine.'}
+C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.'}"
+C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+],1,0,{'generated_text': 'The molecule is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.'}
+c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N,1,0,"{'generated_text': 'The molecule is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.'}"
+c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N,1,0,"{'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 2,4-dichloroanilino and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of tetrazoles, a dichlorobenzene and a primary amino compound.'}"
+c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of bromhexine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bromhexine.'}
+c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl,1,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the formal 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+).'}"
+c1cc(c(cc1[C@H](C[NH3+])O)O)O,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of (R)-orciprenaline, obtained by protonation of the priamry 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 a (R)-orciprenaline.'}"
+c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O,1,0,"{'generated_text': ""The molecule is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.""}"
+c1cc(ccc1C(=O)NCC(=O)[O-])N,1,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of N-(4-amino-2-methylcyclohex-1-enyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-(4-amino-2-methylcyclohex-1-enyl)glycine.'}"
+c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O,1,0,"{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of tetrahydro-4-hydroxyphenylpyruvic acid, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvic acid.'}"
+c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O,1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-threonine; major species at pH 7.3. It is a tautomer of a L-threonine.'}
+c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexanol in which the hydrogens at position 2 are replaced by a methyl and a 2,3,5,6-tetrachlorophenyl group. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of cyclohexanols, a member of cyclohexanols and a tetrachlorobenzene.'}"
+c1cc(ccc1N)S(=O)(=O)N,1,0,"{'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 substituted aniline, a sulfonamide antibiotic and a sulfonamide.'}"
+c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl,1,0,"{'generated_text': 'The molecule is an organophosphonate dianion that is the dianion of chlorocyclohexylphosphonic acid, obtained by deprotonation of the two phosphonate OH groups. It is a conjugate base of a chlorocyclohexylphosphonate(1-).'}"
+c1cc(cnc1)C(=O)[O-],1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohex-3-ene-1-carboxylic acid. It is a conjugate base of a cyclohex-3-ene-1-carboxylic acid.'}
+c1cc(cnc1)C(=O)N,1,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidine in which the hydrogen at position 2 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrrolidinecarboxamide and a pyrrolidine alkaloid. It derives from a nicotinic acid.'}"
+c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,1,0,{'generated_text': 'The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of esomeprazole. It is a conjugate base of an esomeprazole.'}
+c1cc2c(cc1OCCCCc3nnnn3C4CCCCC4)CCC(=O)N2,1,0,"{'generated_text': 'The molecule is a pyrrolopurine that is 8-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[1,2-a]purine which is substituted at positions 2, 3, and 8 by cyclohexyl, methyl, and oxo groups, respectively. It is a cyclic analogue of an agroclavine, the pyrrolopyrazine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a (2S,3R)-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[1,2-a]purin-6-ol.'}"
+c1cc2c(csc2c(c1)Cl)COC(Cn3ccnc3)c4ccc(cc4Cl)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a 1-hydroxyethyl group at position 3, a methyl group at position 7 and a 2,2-dichlorovinyl group at position 2. It has a role as a metabolite. It is a member of oxolanes, a dichlorobenzene and a member of thianthrenes.'}"
+c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dimethylpyrrolo[2,3-b]pyridine which is substituted at positions 2 and 4 by 2,4-dichlorophenol and methyl groups, respectively. It is a dichlorobenzene and a member of pyrrolopyridines.'}"
+c1ccc(cc1)C(c2ccccc2)([C@@H]3CC[NH+](C3)CCc4ccc5c(c4)CCO5)C(=O)N,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}
+c1ccc(cc1)C(=O)NCC(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-(4-methylcyclohex-2-en-1-yl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(4-methylcyclohex-2-en-1-yl)glycine.'}"
+c1ccc(cc1)CC(=O)NC(=O)N,1,0,{'generated_text': 'The molecule is an N-acyl-amino acid that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a cyclohexyl group. It has a role as a human urinary metabolite. It is a N-acyl-amino acid and a member of cyclohexanols. It derives from an acetic acid.'}
+c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1,0,"{'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-(2-carboxyethyl)-1H-indol-2-yl group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of indoles, a member of pyrrolidin-2-ones and a dicarboximide.'}"
+c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS,1,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 9,10-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 2-thienyl group and at position 5 by a methyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is an organic heterotricyclic compound, a thienol and a cyclic ether.'}"
+c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0,{'generated_text': 'The molecule is a primary aliphatic ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.'}
+c1ccc2c(c1)cnnc2NN,1,0,{'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.'}
+c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO,1,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, an organofluorine compound and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine.'}"
+c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.'}
+c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-],1,0,{'generated_text': 'The molecule is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).'}
+C1CNCC[NH2+]1,1,0,{'generated_text': 'The molecule is a secondary aliphatic ammonium ion obtained by protonation of the amino group of piperazine. It is a conjugate acid of a piperazine.'}
+C1COC1=O,1,0,{'generated_text': 'The molecule is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite.'}
+c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,1,0,"{'generated_text': 'The molecule is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.'}"
+C1=NC2=C(N1)C(=S)N=CN2,0,1,{'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.'}
+C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl,0,1,"{'generated_text': ""The molecule is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.""}"
+C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F,0,1,"{'generated_text': 'The molecule is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.'}"
+c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0,"{'generated_text': 'The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.'}"
+c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N,1,0,"{'generated_text': ""The molecule is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.""}"
+c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)F)N,1,0,"{'generated_text': ""The molecule is an organophosphate oxoanion that is the dianion of 3'-demethyladenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 3'-demethyladenosine 5'-monophosphate.""}"
+C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)N(C)C)C(=O)[O-])[C@@H](C)O,1,0,{'generated_text': 'The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is a tautomer of a mersacidin.'}
+C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)OC4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,1,0,"{'generated_text': 'The molecule is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.'}"
+C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O,0,1,"{'generated_text': 'The molecule is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+).'}"
+C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F,1,0,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F,1,0,"{'generated_text': 'The molecule is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C,1,0,"{'generated_text': 'The molecule is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,1,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C,1,0,{'generated_text': 'The molecule is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.'}
+C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O,1,0,"{'generated_text': 'The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,1,0,"{'generated_text': 'The molecule is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O,1,0,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,1,1,"{'generated_text': 'The molecule is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O,1,0,"{'generated_text': 'The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.'}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.'}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/[O-])/C(=O)C4)C,1,0,"{'generated_text': 'The molecule is a steroid acid anion that is the conjugate base of 5alpha-androstane-3alpha,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-O-(beta-D-glucuronide).'}"
+C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.'}"
+C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,1,0,"{'generated_text': 'The molecule is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.'}"
+C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C,1,0,{'generated_text': 'The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-3-[(L-tryptophylamino)methyl]benzoyl-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.'}
+C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It derives from a medroxyprogesterone.'}"
+C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F,1,0,"{'generated_text': 'The molecule is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,1,0,"{'generated_text': 'The molecule is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C,1,0,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1,0,"{'generated_text': 'The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,1,0,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)c5ccccc5)C)O)F)C,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by a hydroxy group at position 11, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C,1,0,"{'generated_text': 'The molecule is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.'}"
+C[N+]1(CCc2cc(c(c(c2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCc5cc(c(c(c5[C@@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)OC)C,1,0,"{'generated_text': ""The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.""}"
+C[N@@+]1(CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCc5cc(c(cc5[C@H]4Cc6ccc(c(c6)OC)OC)OC)OC)C,1,0,"{'generated_text': ""The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.""}"
+C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of clemastine, 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 clemastine.'}"
+C[NH+]1C[C@@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.'}"
+C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine.'}"
+C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1,1,0,{'generated_text': 'The molecule is an ammonium ion that results in the protonation of the nitrogen atom of a fluorescent dye derived from a polyhalogenated fluorescin. It is a conjugate acid of an a fluorescent fluorescin.'}
+C[NH+]1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,1,0,"{'generated_text': 'The molecule is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.'}"
+C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.'}
+CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of (S)- tetrindole. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).'}
+CC(C(=O)NCC(=O)[O-])S,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine.'}
+CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O,1,0,{'generated_text': 'The molecule is the ammonium ion resulting from the protonation of the amino group of tert-butylamine. It is a conjugate acid of a tert-butylamine.'}
+CC(C)(C)[NH2+]CC(COc1cccc2c1C[C@@H]([C@@H](C2)O)O)O,1,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of terpentedienol arising from protonation of the secondary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a terpentedienyl amine.'}
+CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)c3ccc(cc3)N,1,0,"{'generated_text': 'The molecule is a sulfonamide phosphate. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a sulfanilamide.'}"
+CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O,1,0,"{'generated_text': 'The molecule is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.'}"
+CC(CN1c2ccccc2Sc3c1cccc3)C[NH+](C)C,1,0,{'generated_text': 'The molecule is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.'}
+CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of Cypridina luciferin, 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 Cypridina luciferin.'}"
+CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)[O-])I,1,0,{'generated_text': 'The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.'}
+CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,1,0,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.'}"
+CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,1,0,"{'generated_text': 'The molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.'}"
+CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,1,0,"{'generated_text': 'The molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,1,0,"{'generated_text': 'The molecule is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.'}"
+CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0,"{'generated_text': 'The molecule is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone.'}"
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of penicillin(1-). It is a conjugate base of a penicillin(1-).'}
+CC1(C(=O)N(C(=O)O1)C)C,1,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by methyl groups at positions 3 and 5.'}"
+C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,1,0,"{'generated_text': ""The molecule is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).""}"
+Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,1,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted by an acetoxy group at positions 2 and 6, a methyl group at position 5 and a 4,6,8-tetramethyl-5-oxohexyl group at position 8. It is a member of oxanes, an acetate ester and a tertiary alcohol.'}"
+Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a retinoic acid.'}"
+Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N,1,0,"{'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 member of monochlorobenzenes.'}"
+Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of thienopyridine, 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 thienopyridine.'}"
+Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CC[NH+](CC5)C,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperazine ring of tetrahydrotetrazole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydrotetrazole.'}
+Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,1,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,5,6,7-octahydro-4H-pyrrolo[3,2,1-ij]quinoline 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.'}"
+CC[NH2+][C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of dorzolamide. It is a conjugate acid of a dorzolamide.'}
+CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])[C@@H](C)O,1,0,"{'generated_text': 'The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.'}"
+C=CC(CCC(=O)[O-])[NH3+],1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a 2-aminobutanoic acid.'}
+CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-propafenone. It is a conjugate acid of a (S)-propafenone. It is an enantiomer of a (R)-propafenone(1+).'}
+CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,1,0,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,1,0,"{'generated_text': 'The molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.'}"
+CCC(=O)OC(C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,1,0,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).'}"
+CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,1,0,"{'generated_text': 'The molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.'}"
+CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,1,0,"{'generated_text': 'The molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.'}"
+CCC1(CCC(=O)NC1=O)c2ccccc2,1,0,"{'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 ethyl 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 pyrrolidinone and a dicarboximide.'}"
+CCc1c([nH]c2c1C(=O)C(CC2)C[NH+]3CCOCC3)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.'}
+CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCC(CC3)C)C,1,0,"{'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 diamide and a sulfonamide antibiotic. It derives from a phthalic acid.'}"
+C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(Z)-hydroxyimino]acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,0,1,"{'generated_text': 'The molecule is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.'}"
+CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic.'}"
+CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,1,0,{'generated_text': 'The molecule is a cation obtained by protonation of the tertiary amino group of cilastatin. It is a conjugate acid of a cilastatin.'}
+CCC[NH2+]C(C)C(=O)Nc1ccccc1C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of proline. It is the major species at pH 7.3. It is a conjugate acid of a proline.'}
+CCCC(CCC)C(=O)[O-],1,0,{'generated_text': 'The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.'}
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.'}
+CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by a chloro group at position 3 and a 2-oxopropyl group at position 6. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a dihydropyridine, a methyl ester, an organochlorine compound, an enol, a diester and a methyl ester.'}"
+CCCc1cc(=O)[nH]c(=S)[nH]1,1,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.'}"
+CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@H]2CCCCCCC(=O)[O-])O)(F)F,1,0,"{'generated_text': 'The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4S)-4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1S,4S)-4-hydroxy-4-(trifluoromethyl)pyruvic acid.'}"
+CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group. It is a monocarboxylic acid anion and an organic anion. It is a conjugate base of an eoxin A4.'}"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O,1,0,"{'generated_text': 'The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha.'}"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O,1,0,{'generated_text': 'The molecule is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.'}
+CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,1,0,{'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.'}
+CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 6-methylheptoxy group at position 2. It has a role as a metabolite. It is a dioxolane, an aromatic ether and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.'}"
+CCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)Cl,1,0,{'generated_text': 'The molecule is an organic sulfamate oxoanion that is the conjugate base of propyl 4-chlorobenzenesulfonic acid. It has a role as a drug metabolite. It is a conjugate base of a propyl 4-chlorobenzenesulfonic acid.'}
+CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4,1,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of dasabuvir sodium; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a dasabuvir sodium.'}
+CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of neopinone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopinone.'}"
+CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,1,0,"{'generated_text': 'The molecule is a 1,2-benzothiazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzothiazoles and a sulfonamide.'}"
+CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).'}
+CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,1,0,"{'generated_text': 'The molecule is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.'}"
+CN1CCC[NH+]=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of carboxy-PTIO. It is a conjugate acid of a carboxy-PTIO.'}
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,1,0,"{'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-8-hydroxy-5-deazariboflavin.'}"
+CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.'}"
+CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F,1,0,"{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino group of 15-fluoro-N-(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)methyl]amino-2,4-diaminobut-2-enoic acid; major species at pH 7.3. It is a tautomer of a 15-fluoro-N-(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)methyl]amino-2,4-diaminobut-2-enoic acid.'}"
+COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N,1,0,{'generated_text': 'The molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.'}
+COc1c2c(ccc(=O)o2)cc3c1occ3,1,0,"{'generated_text': 'The molecule is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a methoxy group at position 3 and an oxo group at position 6. It has been isolated from the fermantation broth of Myceliophthora lutea TF-0409 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 delta-lactone, an aromatic ether and an organic heterotricyclic compound.'}"
+COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4,1,0,"{'generated_text': 'The molecule is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.'}"
+COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}

data2/clintox/test.csv

@@ -0,0 +1,144 @@
+smiles,FDA_APPROVED,CT_TOX,molt5
+C#CC1(CCCCC1)OC(=O)N,1,0,"{'generated_text': 'The molecule is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.'}"
+c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N,1,0,"{'generated_text': 'The molecule is a mixture obtained by combining equimolar amounts of azulam and cyanuric (isocyanuric) acid. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a fertilizer. It contains an asulam(1+).'}"
+C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O,1,0,{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.'}
+C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O,1,0,"{'generated_text': ""The molecule is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.""}"
+C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,1,0,"{'generated_text': 'The molecule is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid.'}"
+c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-(2,4-dichlorophenyl)-N,N-dimethylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N-(2,4-dichlorophenyl)-N,N-dimethylglycine.'}"
+c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)C(F)(F)F,1,0,"{'generated_text': ""The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-trifluoromethyluracil as the nucleobase. It has a role as a metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a dUMP.""}"
+c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)F,1,0,"{'generated_text': ""The molecule is an organofluorine compound that is adenosine 5'-fluorophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of 4-fluoro-L-arabinopyranose. It is a pyrazolopyrimidine, an organofluorine compound, a secondary alcohol, a tertiary alcohol, a monosaccharide derivative and a member of monofluorobenzenes. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a 4-fluoro-L-arabinopyranose(1+).""}"
+C1C[NH+]=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCC[NH3+])[NH3+])CO)[NH3+])N,1,0,{'generated_text': 'The molecule is a guanidinium ion that is the conjugate acid of L-homocitrulline; major species at pH 7.3. It is a conjugate acid of a L-homocitrulline.'}
+c1c[nH+]ccc1N,1,0,{'generated_text': 'The molecule is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline.'}
+c1cc(c(c(c1)Cl)CC(=O)[NH+]=C(N)N)Cl,1,0,"{'generated_text': 'The molecule is a carboxamidinium ion that is the conjugate acid of clenbuterol, formed by protonation of the amidine group. It is a conjugate acid of a clenbuterol.'}"
+c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl,1,0,"{'generated_text': 'The molecule is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound.'}"
+c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.'}"
+c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-],1,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of N-(3,4-dichlorobenzoyl)-N-(2,4-dichlorophenyl)-L-glutamic acid. It is a conjugate base of a N-(3,4-dichlorobenzoyl)-N-(2,4-dichlorophenyl)-L-glutamic acid.'}"
+c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl,1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3-chloro-4-methylvaleric acid; major species at pH 7.3 It is a tautomer of a 3-chloro-4-methylvaleric acid.'}
+C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,0,1,"{'generated_text': 'The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.'}"
+C1CC2(C1)C(=O)O[Pt]OC2=O,1,0,{'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.'}
+c1cc2c(cc1)C(=O)C(=C(C2=O)[C@H]3CC[C@@H](CC3)c4ccc(cc4)Cl)[O-],1,0,{'generated_text': 'The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of aklaviketone. The major species at pH 7.3. It is a conjugate base of an aklaviketone.'}
+c1ccc(cc1)C(CC[NH+]2CCCC2)(C3CCCCC3)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of norbelladine. It is a conjugate acid of a norbelladine.'}
+c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-],1,0,{'generated_text': 'The molecule is an ammonium betaine resulting from the protonation of the piperidinyl nitrogen of difenoxin. It is a conjugate base of a difenoxin.'}
+c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl,1,0,"{'generated_text': 'The molecule is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by tetrahydro-2H-pyrrol-3-yl and (m-chlorophenyl)nitrilo groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of pyrrolopyrazoles, a member of monochlorobenzenes, a biaryl and a chloropyrazole.'}"
+c1ccc(cc1)CC2=[NH+]CCN2,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amino group of pyrrolidine. It is a conjugate acid of a pyrrolidine.'}
+c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)[NH3+])C(=O)N4CCCC4C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0,"{'generated_text': 'The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.'}"
+c1ccc(cc1)CCNN,1,0,"{'generated_text': 'The molecule is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium.'}"
+c1ccc(cc1)OC(=O)c2ccc(cc2O)N,1,0,"{'generated_text': 'The molecule is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a substituted aniline. It derives from a salicylic acid.'}"
+c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)N4CC[NH2+]CC4,1,0,"{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of tetramethylrosamine, obtained by protonation of the tertiary amino group. It is a conjugate acid of a tetramethylrosamine.'}"
+c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-],1,0,"{'generated_text': 'The molecule is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the two hydroxy groups at positions 1 and 5; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.'}"
+C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4,0,1,"{'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.'}"
+c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O,1,0,"{'generated_text': 'The molecule is a sulfonamide formed by condensation of the carboxylic group of 4-hydroxy-3-chloro-2-sulfamoylbenzoic acid with the amino group of 2-amino-3-chlorobenzoic acid. It has a role as an antihypertensive agent and a diuretic. It is a member of benzamides, an organochlorine compound, a sulfonamide and a member of monochlorobenzenes.'}"
+c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O,1,0,"{'generated_text': 'The molecule is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a methyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.'}"
+c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O,1,0,{'generated_text': 'The molecule is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.'}
+c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-],1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the two tertiary amino groups of tiagabine. It is a conjugate acid of a tiagabine.'}
+c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,1,0,"{'generated_text': ""The molecule is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with a methyl group. It has a role as a metabolite. It derives from an adenosine.""}"
+c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,1,0,"{'generated_text': 'The molecule is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside.'}"
+c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N,1,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of aclacinomycin and hydrogen chloride. It has a role as an antimicrobial agent, an antibacterial drug, an antiparasitic agent, an antitrichomonal drug and a prodrug. It contains an aclacinomycin(1+).'}"
+C[C@@](c1ccccc1)(c2ccc(cc2)Cl)OCC[C@H]3CCC[NH+]3C,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of (S,S)-asenapine, 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 (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).'}"
+C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5C[NH+]([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}
+C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)[O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)[NH3+])O,1,0,{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of acarbose; major species at pH 7.3. It is a tautomer of an acarbose.'}
+C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,1,0,"{'generated_text': 'The molecule is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.'}"
+C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)[NH+](C)C,1,0,{'generated_text': 'The molecule is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin.'}
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,1,0,"{'generated_text': 'The molecule is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus.'}"
+C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C,1,1,"{'generated_text': 'The molecule is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.'}"
+C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O,1,0,"{'generated_text': 'The molecule is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane.'}"
+C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,1,0,{'generated_text': 'The molecule is a 3beta-hydroxy steroid that is estr-5(10)-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a 3-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.'}
+C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-])OC(=O)N(CCCl)CCCl,1,0,{'generated_text': 'The molecule is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.'}
+C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O,1,0,"{'generated_text': 'The molecule is a steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a member of phenols and a steroid hormone. It derives from a hydride of an estrane.'}"
+C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.'}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.'}"
+C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)NC(=O)[C@@H](Cc5ccc6ccccc6c5)[NH3+])O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the two amino groups of L-(1+2)-[L-(1->4)-L-(1->3)]-N-acetyl-L-cysteine. The major species at pH 7.3. It is a conjugate acid of a L-(1->2)-[L-(1->4)-L-(1->3)]-N-acetyl-L-cysteine.'}
+C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.'}
+C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(cc2)NC(=O)N)NC(=O)[C@H](Cc3ccc(cc3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc5cccnc5)NC(=O)[C@@H](Cc6ccc(cc6)Cl)NC(=O)[C@@H](Cc7ccc8ccccc8c7)NC(=O)C,1,0,{'generated_text': 'The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.'}
+C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([NH+](CCO2)Cc3[nH]c(=O)[nH]n3)c4ccc(cc4)F,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+).'}
+C[N+](C)(C)CCOC(=O)N,1,0,{'generated_text': 'The molecule is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate.'}
+C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C,1,0,"{'generated_text': 'The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.'}"
+C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O,1,0,"{'generated_text': 'The molecule is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol.'}"
+C[n+]1cccc(c1)OC(=O)N(C)C,1,0,"{'generated_text': 'The molecule is a carbamate ester resulting from the formal condensation of the carboxy group of methylcarbamic acid with the hydroxy group of 1-(dimethylamino)ethanol. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a quaternary ammonium ion. It derives from a methylcarbamic acid and a 1-(dimethylamino)ethanol.'}"
+C[NH+](C)CCCN1c2ccccc2Sc3c1cccc3,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.'}
+C[NH+](C)CCN(Cc1ccc(cc1)OC)c2ccccn2,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tert-butylamine. It is a conjugate acid of a tert-butylamine.'}
+C[NH+](C)CCOc1ccc(cc1)CNC(=O)c2cc(c(c(c2)OC)OC)OC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of midodrine. It is a conjugate acid of a midodrine.'}
+C[NH+]1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of tropisetron, 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 tropisetron.'}"
+C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC,1,0,{'generated_text': 'The molecule is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a morphine.'}
+C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O,1,0,"{'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.'}"
+C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC,1,0,{'generated_text': 'The molecule is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone.'}
+C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)O,1,0,"{'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.'}"
+C[NH+]1CCC(=C2c3ccccc3CCc4c2nccc4)CC1,1,0,{'generated_text': 'The molecule is a doubly-charged organic cation arising from protonation of the tertiary amino group of tetrahydroalstonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydroalstonine.'}
+C[NH+]1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.'}
+C[NH+]1CCCC(C1)CC2c3ccccc3Sc4c2cccc4,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine.'}"
+C[NH2+][C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S)-norreticuline. It is a conjugate acid of a (S)-norreticuline. It is an enantiomer of a (R)-norreticuline(1+).'}
+C[NH2+]CCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of fluorescein, 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 fluorescein.'}"
+CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)[O-])Cc2ccccc2)C,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-(2,6-dimethylcyclohexane-1-carboxylic acid)-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(2,6-dimethylcyclohexane-1-carbonyl)-L-isoleucine.'}"
+CC(C)(C)[NH2+]C[C@@H](c1ccc(c(c1)CO)O)O,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+).'}
+CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C,1,1,"{'generated_text': 'The molecule is a member of the class of phosphocholines that is the chloine ester of tenofovir. A prodrug for tenofovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex virus type 1 (HSV-1), recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of phosphocholines, a member of phosphocholines, a tertiary amino compound, an ethyl ester and a member of phosphocholines. It derives from a tenofovir (anhydrous).'}"
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benazepril. It is a conjugate acid of a benazepril.'}
+CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+],1,0,"{'generated_text': ""The molecule is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.""}"
+CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C,1,0,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of the tertiary hydroxy group of progesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an antioxidant and an antineoplastic agent. It is a quaternary ammonium ion, an acetate ester, a member of pyrroles and a tertiary amino compound. It derives from a progesterone.'}"
+CC(C)C(=O)Oc1ccc(cc1[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)CO,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amino group of (R)-orciprenaline. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+).'}
+CC(C)c1c(c(c(c(n1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c2ccc(cc2)F)COC,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is a conjugate base of a (3R,5S)-fluvastatin. It is an enantiomer of a (3S,5R)-fluvastatin(1-).'}"
+CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O,1,0,"{'generated_text': 'The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.'}"
+CC(C)Cc1ccc(cc1)C(C)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.'}"
+CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N,1,0,"{'generated_text': 'The molecule is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.'}"
+CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of xanthohumol, obtained by protonation of the primary amino groups. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a xanthohumol.'}"
+CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,1,0,"{'generated_text': 'The molecule is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-acetyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.'}"
+CC(=O)Oc1cc2c(s1)CC[NH+](C2)C(c3ccccc3F)C(=O)C4CC4,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of acetyl-N-(2-fluoro-4-oxocyclohexyl)piperidine. The major species at pH 7.3. It is a conjugate acid of an acetyl-N-(2-fluoro-4-oxocyclohexyl)piperidine.'}
+CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c3ccco3)COC(=O)N,1,0,"{'generated_text': 'The molecule is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It derives from a cefpodoxime and a 4-((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl-thiazol-2-yl-ammonium.'}"
+CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O,1,0,"{'generated_text': 'The molecule is a member of the class of phenols that is phenol substituted by a geranyl group at position 2 and a 6,6-dimethyl-3,6-dihydrobenzylidene group at position 4. It has a role as a plant metabolite. It is a member of phenols, a member of benzyl alcohols and a polyphenol.'}"
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H]([NH2+]C3(C)C)c4ccccc4)C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccsc3)C(=O)[O-])C(=O)[O-])C,1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-carboxyethyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil.'}"
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)[O-])C,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E.'}"
+CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC,0,1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.'}"
+Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C,1,0,"{'generated_text': 'The molecule is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.'}"
+Cc1c(c(no1)c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0,{'generated_text': 'The molecule is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.'}
+CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,0,1,"{'generated_text': 'The molecule is a member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a second generation antipsychotic, a dopaminergic antagonist, a psychotropic drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a pyridopyrimidine, an organofluorine compound, a heteroarylpiperidine and a member of 1,2-benzoxazoles.'}"
+Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C5C3=NC6([NH2+]5)CC[NH+](CC6)CC(C)C)C2=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)[O-],1,0,{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin.'}
+CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,1,1,"{'generated_text': ""The molecule is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III.""}"
+CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O,1,1,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane.'}"
+Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)[O-])[O-])C(=O)OC2,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.'}
+CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0,{'generated_text': 'The molecule is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin.'}
+Cc1cc(c(cn1)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)[O-])O,1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C.'}"
+Cc1cc(cc(c1)OCC2CNC(=O)O2)C,1,0,{'generated_text': 'The molecule is a delta-lactam that is 2-piperidinone in which the phenolic hydrogen has been replaced by a 4-methylcyclohexyl group. It has a role as a plant metabolite. It is a delta-lactam and a monocarboxylic acid.'}
+CC1=CC(=O)c2ccccc2C1=O,1,0,"{'generated_text': 'The molecule is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical.'}"
+CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,0,1,"{'generated_text': 'The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-chloro-3-[(4-methylphenoxy)methyl]aminophenyl group, while the other has been substituted by a (2-methylphenoxy)methyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of phenylureas.'}"
+Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F,1,0,"{'generated_text': 'The molecule is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.'}"
+Cc1cccn2c1ncc(c2=O)c3[n-]nnn3,1,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterotricyclic compound and an organonitrogen heterocyclic compound.'}"
+Cc1ccsc1C(=CCC[NH+]2CCC[C@H](C2)C(=O)[O-])c3c(ccs3)C,1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of cis-3-isothiocyanato[3.2.0]heptane; major species at pH 7.3. It is a tautomer of a cis-3-isothiocyanato[3.2.0]heptane.'}
+Cc1cn(c(=O)[nH]c1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O,1,0,"{'generated_text': 'The molecule is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.'}"
+CC1COc2c3n1cc(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)[O-],1,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of 4-fluoro-N-methylversiconol, obtained by deprotonation of the enolic hydroxy group. It is a conjugate base of a 4-fluoro-N-methylversiconol.'}"
+CC[C@@H](CO)NC(=O)[C@H]1C[NH+]([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.'}
+CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)OC(=O)CC)(C)O)C)C)O)(C)O,1,0,"{'generated_text': 'The molecule is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A.'}"
+CC[C@H]1[C@H](COC1=O)Cc2cncn2C,1,0,{'generated_text': 'The molecule is the (+)-enantiomer of pilocarpine. It has a role as an antiglaucoma drug. It is an enantiomer of a (-)-pilocarpine.'}
+CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,1,1,"{'generated_text': ""The molecule is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent.""}"
+CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,1,0,{'generated_text': 'The molecule is a quaternary ammonium ion obtained by combining equimolar amounts of azulene(2+) and ethylamine. 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 quaternary ammonium ion and an organic cation. It is a conjugate base of an azulene(2+).'}
+CC[NH+](CC)CCNC(=O)c1ccc(cc1)N,1,0,"{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of N-[(4-aminobutyl)amino]ethylamine, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a N-[(4-aminobutyl)amino]ethylamine.'}"
+CCC(=O)N(c1ccccc1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC,1,0,{'generated_text': 'The molecule is the conjugate acid of esmolol arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an esmolol.'}
+CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC,1,0,"{'generated_text': 'The molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.'}"
+CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,0,1,"{'generated_text': 'The molecule is a member of the class of thiazolidenediones 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-ethylpyridin-2-yl)ethoxy 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 thiazolidinediones, an aromatic ether and a member of pyridines.'}"
+CCC[NH+]1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4c3c2ccc4)CSC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.'}
+CCCCC(CC)COC(=O)/C=C/c1ccc(cc1)OC,1,0,{'generated_text': 'The molecule is an alkyl cinnamate obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. It has a role as a plant metabolite. It derives from a 2-nonanol.'}
+CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,1,0,"{'generated_text': 'The molecule is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.'}"
+CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,1,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.'}"
+CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O,0,1,"{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and fluorine, respectively, and in which the hydrogen attached to the nitrogen at position 5 is replaced by a 6-[(carboxymethyl)amino]hexyl group. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of pyrrolidin-2-ones, a monocarboxylic acid, an organofluorine compound, a tertiary amino compound, a biaryl and a member of phenols.'}"
+CCN1CC(C(C1=O)(c2ccccc2)c3ccccc3)CC[NH+]4CCOCC4,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762.'}
+CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CC[NH2+]C(C3)C)F)C(=O)[O-],1,0,"{'generated_text': 'The molecule is an organic anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pentalenolactone F.'}"
+CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-],1,0,"{'generated_text': 'The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-fluoro-N-[(3-acetamidopropyl)amino]methyl-2-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid; major species at pH 7.3. It is a tautomer of a 7-fluoro-N-[(3-acetamidopropyl)amino]methyl-2-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid.'}"
+CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0,{'generated_text': 'The molecule is a penicillinate anion. It is a conjugate base of a piperacillin. It is a conjugate acid of a piperacillin(2-).'}
+CCOC(=O)[C@](C)(Cc1ccc(c(c1)O)O)[NH3+],1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of (S)-orciprenaline, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).'}"
+CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl,1,0,"{'generated_text': 'The molecule is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol.'}"
+CN(C)c1cccc2c1ccc(c2)S(=O)(=O)[O-],1,0,"{'generated_text': 'The molecule is an aniline that is 1,2,3,4-tetrahydroisoquinoline in which the hydrogens attached to the nitrogens are replaced by methyl groups. It is an organosulfonate oxoanion and a tertiary amino compound.'}"
+CN(CC(CO)O)C(=O)c1c(c(c(c(c1I)NC(=O)COC)I)C(=O)NCC(CO)O)I,1,0,"{'generated_text': 'The molecule is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.'}"
+CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0,{'generated_text': 'The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.'}
+CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1csc(n1)C[NH+](C)C,1,0,"{'generated_text': 'The molecule is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.'}"
+CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,1,1,"{'generated_text': 'The molecule is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent 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 an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.'}"
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.'}"
+COC(=O)CCC(=O)C[NH3+],1,0,{'generated_text': 'The molecule is the conjugate acid of methyl 5-aminolevulinate; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methyl 5-aminolevulinate.'}
+COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3,1,0,"{'generated_text': ""The molecule is an organic heterobicyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (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 heterobicyclic compound, a monocarboxylic acid amide, a methyl ester and a bridged compound.""}"
+COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-],1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.'}
+COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4,1,0,"{'generated_text': ""The molecule is an organic heteropentacyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heteropentacyclic compound and a member of phenols.""}"
+COc1ccc(cc1)O,1,0,{'generated_text': 'The molecule is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.'}
+COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)/C=C/c6cc(c(c(c6)OC)OC)OC,1,0,{'generated_text': 'The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}
+COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,1,0,"{'generated_text': 'The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.'}"
+COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.'}"
+N(=O)[O-],1,0,"{'generated_text': 'The molecule is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has a role as a human metabolite. It is a member of reactive oxygen species, a nitrogen oxoanion and a member of reactive nitrogen species. It is a conjugate base of a peroxynitrous acid.'}"

data2/clintox/train.csv

@@ -0,0 +1,1186 @@
+smiles,FDA_APPROVED,CT_TOX
+[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl,1,0
+[H]/[NH+]=C(/C1=CC(=O)/C(=C\C=c2ccc(=C([NH3+])N)cc2)/C=C1)\N,1,0
+[H]/[NH+]=C(\N)/c1ccc(cc1)OCCCCCOc2ccc(cc2)/C(=[NH+]/[H])/N,1,0
+[N+](=O)([O-])[O-],1,0
+[NH4][Pt]([NH4])(Cl)Cl,1,0
+[O-][99Tc](=O)(=O)=O,1,0
+[O-]P(=O)([O-])F,1,0
+[O-]S(=O)(=O)[O-],1,0
+[O-]S(=O)(=S)[O-],1,0
+B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,0,1
+B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O,0,1
+C#CC[NH2+][C@@H]1CCc2c1cccc2,1,0
+C#CCC(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
+C#N,1,0
+C(#N)[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,1,0
+C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O,1,0
+C([C@@H](C(=O)[O-])[NH3+])S,1,0
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,1,0
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)COS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O)OS(=O)(=O)O[Al](O)O,1,0
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O,1,0
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,1,0
+C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,1,0
+C([C@H]([C@@H]([C@H](C=O)O)O)O)O,1,0
+C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,1,0
+C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O,1,0
+C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,1,0
+C(=[NH2+])(N)N,1,0
+C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,1,0
+C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,1,0
+C(C(C(=O)[O-])O)(C(=O)[O-])O,1,0
+C(C(C(=O)[O-])S)(C(=O)[O-])S,1,0
+C(C(Cl)(Cl)Cl)OP(=O)([O-])[O-],1,0
+C(C(CO)(CO)[NH3+])O,1,0
+C(C(CO)O)O,1,0
+C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],1,0
+C(C(CS)S)O,1,0
+C(C(F)(F)F)(C(F)(F)F)(F)F,1,0
+C(C(F)(F)F)(Cl)Br,1,0
+C(C(F)(F)F)(OC(F)F)Cl,1,0
+C(C(F)(F)F)(OC(F)F)F,1,0
+C(=C(F)F)(F)F,1,0
+C(C(=O)[O-])[NH3+],1,0
+C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O,1,0
+C(C(OC(F)F)(F)F)(F)Cl,1,0
+C(=C/C(=O)[O-])\C(=O)[O-],1,0
+C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N,1,0
+C(C[NH2+]CCNCC[NH2+]CCN)N,1,0
+C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],1,0
+C(C[NH3+])C[NH2+]CCSP(=O)([O-])[O-],1,0
+C(CC(C(F)F)(C(=O)[O-])[NH3+])C[NH3+],1,0
+C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])C[NH3+],1,0
+C(CC(=O)[O-])C(=O)[O-],1,0
+C(CC(=O)[O-])C(=O)C[NH3+],1,0
+C(CC(=O)[O-])CO,1,0
+C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+],1,0
+C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+],1,0
+C(CCC(=O)[O-])CC[NH3+],1,0
+C(CCCC(=O)[O-])CCCC(=O)[O-],1,0
+C(CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],1,0
+C(CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],1,0
+C(CNCC[NH2+]CCN)[NH3+],1,0
+C(CO)N(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,1,0
+C(CS(=O)(=O)[O-])S,1,0
+C(CS)[NH3+],1,0
+C(=O)([O-])[O-],1,0
+C(=O)([O-])P(=O)([O-])[O-],1,0
+C(=O)(N)N,1,0
+C(=O)(N)NO,1,0
+C/[NH+]=C\1/CN(C(=c2cc(ccc2=N1)Cl)c3ccccc3)[O-],1,0
+C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])SC1)C(=O)[O-],1,0
+C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,1,0
+C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O,1,0
+C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+],1,0
+C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+],1,0
+C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O,0,1
+C1[C@@H](CC[C@H](C1)C(=O)[O-])C[NH3+],1,0
+C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)[NH3+],1,0
+C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+],1,0
+C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+],1,0
+C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-],1,0
+C1[C@H](C(=O)NO1)[NH3+],1,0
+C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2,1,0
+c1[nH]c(=O)c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO,1,0
+c1[nH]c2c(n1)[nH]c(nc2=S)N,1,0
+c1[nH]c2c(n1)[nH]cnc2=S,1,0
+c1c([n+](c(nc1N2CCCCC2)N)[O-])N,1,0
+c1c([nH]cn1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3,1,0
+c1c([nH]cn1)CC[NH3+],1,0
+c1c(c([nH]c(=O)n1)N)F,1,0
+c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl,1,0
+c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
+c1c(c(c(c(c1I)NC(=O)CCOCCOCCOCCOCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I,1,0
+c1c(c(cc(c1Cl)Cl)Cl)OCC#CI,1,0
+c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[NH3+],1,0
+c1c(c(nc(=O)n1[C@@H]2CS[C@@H](O2)CO)N)F,1,0
+c1c(c(=O)[nH]c(=O)[nH]1)F,1,0
+c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I,1,0
+C1=C(C(=O)NC(=O)N1)F,0,1
+c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N,1,0
+c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@@H](C(=O)[O-])[NH3+],1,0
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+CNC(=O)C[NH+](CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1,0
+CNC1=[NH+]c2ccc(cc2C(=[N+](C1)[O-])c3ccccc3)Cl,1,0
+CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,0,1
+CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C,1,0
+CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C3CC[NH+](CC3)C,1,0
+CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)Cc3cccs3,1,0
+CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-],1,0
+CO[Si](C)(C)O[Si](C)(C)C,1,0
+COC(C(Cl)Cl)(F)F,1,0
+COC(CNC(=O)c1ccccc1OCC(=O)[O-])C[Hg]O,1,0
+COC(CNC(=O)N)C[Hg]Cl,1,0
+COC(=O)[C@H](c1ccccc1)[C@H]2CCCC[NH2+]2,1,0
+COC(=O)[C@H](c1ccccc1Cl)[NH+]2CCc3c(ccs3)C2,1,0
+COC(=O)C(c1ccccc1)C2CCCC[NH2+]2,1,0
+COC(=O)c1ccccc1O,1,0
+COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,0,1
+COc1c2c(nc(n1)N)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O,1,0
+COc1cc(c(cc1C(=O)NC2CC[NH+](CC2OC)CCCOc3ccc(cc3)F)Cl)N,1,0
+COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,1,0
+COC1=CC(=O)OC(C1)/C=C/C2=CCCC=C2,0,1
+COc1cc2c(cc1OC)C(=O)C(C2)CC3CC[NH+](CC3)Cc4ccccc4,1,0
+COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4CCCO4,1,0
+COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4,1,0
+COc1cc2c(cc1OCCC[NH+]3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F,1,0
+COc1ccc(c(c1)C(CNC(=O)C[NH3+])O)OC,1,0
+COc1ccc(c(c1)O)C(=O)c2ccccc2,1,0
+COc1ccc(cc1)C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC,1,0
+COc1ccc(cc1)C2C(=O)c3ccccc3C2=O,1,0
+COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCCCC3)Cl,1,0
+COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)[O-],1,0
+COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O,1,0
+COc1ccccc1OCC(CO)O,1,0
+COc1ccccc1OCC(COC(=O)N)O,1,0
+COc1ccccc1OCC[NH2+]CC(COc2cccc3c2c4ccccc4[nH]3)O,1,0
+COc1ccnc(c1OC)CS(=O)c2[nH]c3cc(ccc3n2)OC(F)F,1,0
+COc1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
+COCCCC/C(=N\OCC[NH3+])/c1ccc(cc1)C(F)(F)F,1,0
+COCCNC(=O)C[NH+](CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],1,0
+COCCO,1,0
+COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,0,1
+COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl,0,1
+COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C,1,0
+CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3,1,0
+CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,0,1
+CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F,1,0
+CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N,0,1
+CS(=O)C,1,0
+II,1,0
+O1[As]2O[As]1O2,1,0
+O[32P](=O)([O-])[O-],1,0
+O=[Al]O[Al]=O,1,0
+O[Si](=O)O,1,0
+O=[Ti]=O,1,0
+O=[Zn],1,0
+OCl(=O)(=O)=O,1,0

data2/clintox/valid.csv

@@ -0,0 +1,149 @@
+smiles,FDA_APPROVED,CT_TOX,molt5
+[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O,1,0,{'generated_text': 'The molecule is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).'}
+[Se],0,1,{'generated_text': 'The molecule is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide.'}
+B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O,1,0,"{'generated_text': 'The molecule is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.'}"
+C(OC(C(F)(F)F)C(F)(F)F)F,1,0,"{'generated_text': 'The molecule is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.'}"
+C/C=C(/C(=C/C)/c1ccc(cc1)O)\c2ccc(cc2)O,1,0,{'generated_text': 'The molecule is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.'}
+C1[C@@H](NC(=[NH+][C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCC[NH3+])[NH3+],1,0,{'generated_text': 'The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [(2Z)-5-(beta-D-ribofuranosyl)-5-(beta-D-ribofuranosyloxy)lysyl]glycyl-L-arginine; major species at pH 7.3. It is a conjugate acid of a [(2Z)-5-(beta-D-ribofuranosyloxy)lysyl]glycyl-L-arginine.'}
+C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.'}"
+C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+],1,0,{'generated_text': 'The molecule is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.'}
+c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N,1,0,"{'generated_text': 'The molecule is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.'}"
+c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N,1,0,"{'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 2,4-dichloroanilino and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of tetrazoles, a dichlorobenzene and a primary amino compound.'}"
+c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of bromhexine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bromhexine.'}
+c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl,1,0,"{'generated_text': 'The molecule is a hydrochloride salt resulting from the formal 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+).'}"
+c1cc(c(cc1[C@H](C[NH3+])O)O)O,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of (R)-orciprenaline, obtained by protonation of the priamry 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 a (R)-orciprenaline.'}"
+c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O,1,0,"{'generated_text': ""The molecule is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.""}"
+c1cc(ccc1C(=O)NCC(=O)[O-])N,1,0,"{'generated_text': 'The molecule is a dicarboxylic acid monoanion that is the conjugate base of N-(4-amino-2-methylcyclohex-1-enyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-(4-amino-2-methylcyclohex-1-enyl)glycine.'}"
+c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O,1,0,"{'generated_text': 'The molecule is an ammonium ion that is the conjugate acid of tetrahydro-4-hydroxyphenylpyruvic acid, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvic acid.'}"
+c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O,1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-threonine; major species at pH 7.3. It is a tautomer of a L-threonine.'}
+c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexanol in which the hydrogens at position 2 are replaced by a methyl and a 2,3,5,6-tetrachlorophenyl group. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of cyclohexanols, a member of cyclohexanols and a tetrachlorobenzene.'}"
+c1cc(ccc1N)S(=O)(=O)N,1,0,"{'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 substituted aniline, a sulfonamide antibiotic and a sulfonamide.'}"
+c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl,1,0,"{'generated_text': 'The molecule is an organophosphonate dianion that is the dianion of chlorocyclohexylphosphonic acid, obtained by deprotonation of the two phosphonate OH groups. It is a conjugate base of a chlorocyclohexylphosphonate(1-).'}"
+c1cc(cnc1)C(=O)[O-],1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohex-3-ene-1-carboxylic acid. It is a conjugate base of a cyclohex-3-ene-1-carboxylic acid.'}
+c1cc(cnc1)C(=O)N,1,0,"{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidine in which the hydrogen at position 2 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrrolidinecarboxamide and a pyrrolidine alkaloid. It derives from a nicotinic acid.'}"
+c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,1,0,{'generated_text': 'The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of esomeprazole. It is a conjugate base of an esomeprazole.'}
+c1cc2c(cc1OCCCCc3nnnn3C4CCCCC4)CCC(=O)N2,1,0,"{'generated_text': 'The molecule is a pyrrolopurine that is 8-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[1,2-a]purine which is substituted at positions 2, 3, and 8 by cyclohexyl, methyl, and oxo groups, respectively. It is a cyclic analogue of an agroclavine, the pyrrolopyrazine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a (2S,3R)-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[1,2-a]purin-6-ol.'}"
+c1cc2c(csc2c(c1)Cl)COC(Cn3ccnc3)c4ccc(cc4Cl)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of thianthrenes that is thianthrene substituted by a 1-hydroxyethyl group at position 3, a methyl group at position 7 and a 2,2-dichlorovinyl group at position 2. It has a role as a metabolite. It is a member of oxolanes, a dichlorobenzene and a member of thianthrenes.'}"
+c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 1,2-dimethylpyrrolo[2,3-b]pyridine which is substituted at positions 2 and 4 by 2,4-dichlorophenol and methyl groups, respectively. It is a dichlorobenzene and a member of pyrrolopyridines.'}"
+c1ccc(cc1)C(c2ccccc2)([C@@H]3CC[NH+](C3)CCc4ccc5c(c4)CCO5)C(=O)N,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}
+c1ccc(cc1)C(=O)NCC(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-(4-methylcyclohex-2-en-1-yl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(4-methylcyclohex-2-en-1-yl)glycine.'}"
+c1ccc(cc1)CC(=O)NC(=O)N,1,0,{'generated_text': 'The molecule is an N-acyl-amino acid that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a cyclohexyl group. It has a role as a human urinary metabolite. It is a N-acyl-amino acid and a member of cyclohexanols. It derives from an acetic acid.'}
+c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O,1,0,"{'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-(2-carboxyethyl)-1H-indol-2-yl group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of indoles, a member of pyrrolidin-2-ones and a dicarboximide.'}"
+c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS,1,0,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 9,10-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 2-thienyl group and at position 5 by a methyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is an organic heterotricyclic compound, a thienol and a cyclic ether.'}"
+c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0,{'generated_text': 'The molecule is a primary aliphatic ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.'}
+c1ccc2c(c1)cnnc2NN,1,0,{'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.'}
+c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CC[NH+](CC4)CCO,1,0,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, an organofluorine compound and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine.'}"
+c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.'}
+c1cn(c(=O)nc1N)C[C@@H](CO)OCP(=O)([O-])[O-],1,0,{'generated_text': 'The molecule is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).'}
+C1CNCC[NH2+]1,1,0,{'generated_text': 'The molecule is a secondary aliphatic ammonium ion obtained by protonation of the amino group of piperazine. It is a conjugate acid of a piperazine.'}
+C1COC1=O,1,0,{'generated_text': 'The molecule is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite.'}
+c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,1,0,"{'generated_text': 'The molecule is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.'}"
+C1=NC2=C(N1)C(=S)N=CN2,0,1,{'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.'}
+C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl,0,1,"{'generated_text': ""The molecule is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.""}"
+C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F,0,1,"{'generated_text': 'The molecule is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.'}"
+c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0,"{'generated_text': 'The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.'}"
+c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N,1,0,"{'generated_text': ""The molecule is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.""}"
+c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)F)N,1,0,"{'generated_text': ""The molecule is an organophosphate oxoanion that is the dianion of 3'-demethyladenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 3'-demethyladenosine 5'-monophosphate.""}"
+C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)N(C)C)C(=O)[O-])[C@@H](C)O,1,0,{'generated_text': 'The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is a tautomer of a mersacidin.'}
+C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)OC4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,1,0,"{'generated_text': 'The molecule is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.'}"
+C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O,0,1,"{'generated_text': 'The molecule is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+).'}"
+C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F,1,0,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F,1,0,"{'generated_text': 'The molecule is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C,1,0,"{'generated_text': 'The molecule is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,1,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C,1,0,{'generated_text': 'The molecule is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.'}
+C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)CC(C)(C)C)CCC5=CC(=O)C=C[C@@]53C)F)O,1,0,"{'generated_text': 'The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,1,0,"{'generated_text': 'The molecule is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O,1,0,"{'generated_text': 'The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,1,1,"{'generated_text': 'The molecule is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.'}"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O,1,0,"{'generated_text': 'The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.'}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.'}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/[O-])/C(=O)C4)C,1,0,"{'generated_text': 'The molecule is a steroid acid anion that is the conjugate base of 5alpha-androstane-3alpha,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-O-(beta-D-glucuronide).'}"
+C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,1,0,"{'generated_text': 'The molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.'}"
+C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,1,0,"{'generated_text': 'The molecule is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.'}"
+C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C,1,0,{'generated_text': 'The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-3-[(L-tryptophylamino)methyl]benzoyl-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.'}
+C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0,"{'generated_text': 'The molecule is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It derives from a medroxyprogesterone.'}"
+C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F,1,0,"{'generated_text': 'The molecule is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O,1,0,"{'generated_text': 'The molecule is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C,1,0,"{'generated_text': 'The molecule is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1,0,"{'generated_text': 'The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.'}"
+C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,1,0,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)c5ccccc5)C)O)F)C,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by a hydroxy group at position 11, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C,1,0,"{'generated_text': 'The molecule is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.'}"
+C[N+]1(CCc2cc(c(c(c2[C@H]1Cc3cc(c(c(c3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCc5cc(c(c(c5[C@@H]4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)OC)C,1,0,"{'generated_text': ""The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.""}"
+C[N@@+]1(CCc2cc(c(cc2[C@H]1Cc3ccc(c(c3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCc5cc(c(cc5[C@H]4Cc6ccc(c(c6)OC)OC)OC)OC)C,1,0,"{'generated_text': ""The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.""}"
+C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of clemastine, 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 clemastine.'}"
+C[NH+]1C[C@@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.'}"
+C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine.'}"
+C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1,1,0,{'generated_text': 'The molecule is an ammonium ion that results in the protonation of the nitrogen atom of a fluorescent dye derived from a polyhalogenated fluorescin. It is a conjugate acid of an a fluorescent fluorescin.'}
+C[NH+]1CCN(CC1)CC/C=C\2/c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,1,0,"{'generated_text': 'The molecule is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.'}"
+C[NH+]1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.'}
+CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the imidazole group of (S)- tetrindole. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).'}
+CC(C(=O)NCC(=O)[O-])S,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine.'}
+CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O,1,0,{'generated_text': 'The molecule is the ammonium ion resulting from the protonation of the amino group of tert-butylamine. It is a conjugate acid of a tert-butylamine.'}
+CC(C)(C)[NH2+]CC(COc1cccc2c1C[C@@H]([C@@H](C2)O)O)O,1,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of terpentedienol arising from protonation of the secondary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a terpentedienyl amine.'}
+CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)c3ccc(cc3)N,1,0,"{'generated_text': 'The molecule is a sulfonamide phosphate. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a sulfanilamide.'}"
+CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O,1,0,"{'generated_text': 'The molecule is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.'}"
+CC(CN1c2ccccc2Sc3c1cccc3)C[NH+](C)C,1,0,{'generated_text': 'The molecule is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.'}
+CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of Cypridina luciferin, 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 Cypridina luciferin.'}"
+CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)[O-])I,1,0,{'generated_text': 'The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.'}
+CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,1,0,"{'generated_text': 'The molecule is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.'}"
+CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,1,0,"{'generated_text': 'The molecule is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.'}"
+CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,1,0,"{'generated_text': 'The molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,1,0,"{'generated_text': 'The molecule is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.'}"
+CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,1,0,"{'generated_text': 'The molecule is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone.'}"
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/c3csc(n3)N)SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.'}
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C,1,0,{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of penicillin(1-). It is a conjugate base of a penicillin(1-).'}
+CC1(C(=O)N(C(=O)O1)C)C,1,0,"{'generated_text': 'The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by methyl groups at positions 3 and 5.'}"
+C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N,1,0,"{'generated_text': ""The molecule is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).""}"
+Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,1,0,"{'generated_text': 'The molecule is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted by an acetoxy group at positions 2 and 6, a methyl group at position 5 and a 4,6,8-tetramethyl-5-oxohexyl group at position 8. It is a member of oxanes, an acetate ester and a tertiary alcohol.'}"
+Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a retinoic acid.'}"
+Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N,1,0,"{'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 member of monochlorobenzenes.'}"
+Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C,1,0,"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of thienopyridine, 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 thienopyridine.'}"
+Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CC[NH+](CC5)C,1,0,{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperazine ring of tetrahydrotetrazole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydrotetrazole.'}
+Cc1nccn1CC2CCc3c(c4ccccc4n3C)C2=O,1,0,"{'generated_text': 'The molecule is a pyrroloquinoline that is 1,2,3,4,4a,5,6,7-octahydro-4H-pyrrolo[3,2,1-ij]quinoline 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.'}"
+CC[NH2+][C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of dorzolamide. It is a conjugate acid of a dorzolamide.'}
+CCC(C)CCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])[C@@H](C)O,1,0,"{'generated_text': 'The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.'}"
+C=CC(CCC(=O)[O-])[NH3+],1,0,{'generated_text': 'The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a 2-aminobutanoic acid.'}
+CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-propafenone. It is a conjugate acid of a (S)-propafenone. It is an enantiomer of a (R)-propafenone(1+).'}
+CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,1,0,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,1,0,"{'generated_text': 'The molecule is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.'}"
+CCC(=O)OC(C(C)C)OP(=O)(CCCCc1ccccc1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,1,0,"{'generated_text': 'The molecule is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).'}"
+CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC,1,0,"{'generated_text': 'The molecule is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.'}"
+CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,1,0,"{'generated_text': 'The molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.'}"
+CCC1(CCC(=O)NC1=O)c2ccccc2,1,0,"{'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 ethyl 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 pyrrolidinone and a dicarboximide.'}"
+CCc1c([nH]c2c1C(=O)C(CC2)C[NH+]3CCOCC3)C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.'}
+CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)[N-]C(=O)NC3CCC(CC3)C)C,1,0,"{'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 diamide and a sulfonamide antibiotic. It derives from a phthalic acid.'}"
+C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/c3csc(n3)N)SC1)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(Z)-hydroxyimino]acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.'}"
+CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,0,1,"{'generated_text': 'The molecule is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.'}"
+CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl,1,0,"{'generated_text': 'The molecule is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic.'}"
+CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,1,0,{'generated_text': 'The molecule is a cation obtained by protonation of the tertiary amino group of cilastatin. It is a conjugate acid of a cilastatin.'}
+CCC[NH2+]C(C)C(=O)Nc1ccccc1C,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of proline. It is the major species at pH 7.3. It is a conjugate acid of a proline.'}
+CCCC(CCC)C(=O)[O-],1,0,{'generated_text': 'The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.'}
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(C[NH2+]C(C)C)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.'}
+CCCC(=O)OCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C,1,0,"{'generated_text': 'The molecule is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by a chloro group at position 3 and a 2-oxopropyl group at position 6. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a dihydropyridine, a methyl ester, an organochlorine compound, an enol, a diester and a methyl ester.'}"
+CCCc1cc(=O)[nH]c(=S)[nH]1,1,0,"{'generated_text': 'The molecule is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.'}"
+CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@H]2CCCCCCC(=O)[O-])O)(F)F,1,0,"{'generated_text': 'The molecule is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4S)-4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1S,4S)-4-hydroxy-4-(trifluoromethyl)pyruvic acid.'}"
+CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group. It is a monocarboxylic acid anion and an organic anion. It is a conjugate base of an eoxin A4.'}"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O,1,0,"{'generated_text': 'The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha.'}"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O,1,0,{'generated_text': 'The molecule is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.'}
+CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,1,0,{'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.'}
+CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,1,0,"{'generated_text': 'The molecule is a dioxolane that is 1,3-dioxolane substituted by a 6-methylheptoxy group at position 2. It has a role as a metabolite. It is a dioxolane, an aromatic ether and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.'}"
+CCCNC(=O)[N-]S(=O)(=O)c1ccc(cc1)Cl,1,0,{'generated_text': 'The molecule is an organic sulfamate oxoanion that is the conjugate base of propyl 4-chlorobenzenesulfonic acid. It has a role as a drug metabolite. It is a conjugate base of a propyl 4-chlorobenzenesulfonic acid.'}
+CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4,1,0,{'generated_text': 'The molecule is an organic cation that is the conjugate acid of dasabuvir sodium; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a dasabuvir sodium.'}
+CCOc1cc(ccc1C(=O)[O-])CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid anion that is the conjugate base of neopinone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopinone.'}"
+CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N,1,0,"{'generated_text': 'The molecule is a 1,2-benzothiazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzothiazoles and a sulfonamide.'}"
+CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).'}
+CCS(=O)(=O)CCn1c(ncc1[N+](=O)[O-])C,1,0,"{'generated_text': 'The molecule is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.'}"
+CN1CCC[NH+]=C1COC(=O)C(c2ccccc2)(C3CCCCC3)O,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of carboxy-PTIO. It is a conjugate acid of a carboxy-PTIO.'}
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,1,0,"{'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-8-hydroxy-5-deazariboflavin.'}"
+CO/N=C(/c1ccco1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-],1,0,"{'generated_text': 'The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.'}"
+CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F,1,0,"{'generated_text': 'The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the amino group of 15-fluoro-N-(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)methyl]amino-2,4-diaminobut-2-enoic acid; major species at pH 7.3. It is a tautomer of a 15-fluoro-N-(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)methyl]amino-2,4-diaminobut-2-enoic acid.'}"
+COc1c(ncnc1OC)[N-]S(=O)(=O)c2ccc(cc2)N,1,0,{'generated_text': 'The molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.'}
+COc1c2c(ccc(=O)o2)cc3c1occ3,1,0,"{'generated_text': 'The molecule is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a methoxy group at position 3 and an oxo group at position 6. It has been isolated from the fermantation broth of Myceliophthora lutea TF-0409 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 delta-lactone, an aromatic ether and an organic heterotricyclic compound.'}"
+COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)c8cccs8)O)O)OCO4,1,0,"{'generated_text': 'The molecule is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.'}"
+COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.'}

data2/sider/test.csv

@@ -0,0 +1,144 @@
+smiles,Hepatobiliary disorders,Metabolism and nutrition disorders,Product issues,Eye disorders,Investigations,Musculoskeletal and connective tissue disorders,Gastrointestinal disorders,Social circumstances,Immune system disorders,Reproductive system and breast disorders,"Neoplasms benign, malignant and unspecified (incl cysts and polyps)",General disorders and administration site conditions,Endocrine disorders,Surgical and medical procedures,Vascular disorders,Blood and lymphatic system disorders,Skin and subcutaneous tissue disorders,"Congenital, familial and genetic disorders",Infections and infestations,"Respiratory, thoracic and mediastinal disorders",Psychiatric disorders,Renal and urinary disorders,"Pregnancy, puerperium and perinatal conditions",Ear and labyrinth disorders,Cardiac disorders,Nervous system disorders,"Injury, poisoning and procedural complications",molt5
+CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N,1,1,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,"{'generated_text': ""The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-[(4-N'-[(hexyloxy)carbonyl]carbamimidoylphenyl)amino]methyl-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+).""}"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C,1,1,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor.'}"
+CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O,1,1,0,0,1,1,1,0,1,0,0,1,1,1,1,1,1,0,1,1,1,1,0,0,1,1,1,{'generated_text': 'The molecule is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a hydroxy group. It is a hydroxycoumarin and a monocarboxylic acid. It derives from an esculetin.'}
+C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,0,0,1,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.'}"
+C(C1C(C(C(C(O1)O)O)O)O)O,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,0,0,1,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.'}"
+[Cl-],0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride.'}"
+C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.'}"
+CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl,0,1,0,1,1,1,1,0,0,0,0,0,0,1,1,0,1,1,0,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt 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 is a benzoate ester and a member of monochlorobenzenes. It derives from a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.'}"
+CCC1=NC=CC(=C1)C(=S)N,1,1,0,1,1,0,1,0,1,1,0,0,1,0,1,1,1,0,0,0,1,0,0,0,0,1,0,"{'generated_text': 'The molecule is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl 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 pyridines and a thiocarboxamide.'}"
+CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO,0,1,0,0,0,1,1,0,0,0,0,0,1,0,1,1,1,0,0,1,1,1,0,0,1,1,1,"{'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 methyl, hydroxy, and tert-butyl groups, respectively. It is a pyrazolopyridine, a tertiary alcohol and a C-nitro compound.'}"
+C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N,1,0,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide.'}"
+C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl,0,1,0,0,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,{'generated_text': 'The molecule is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.'}
+CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids.'}"
+C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N.Cl,0,1,0,1,0,1,1,0,0,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonin uptake inhibitor and a serotonergic agonist. It contains a vilazodone(1+).'}"
+C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,{'generated_text': 'The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.'}
+CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC8=CN=CN8)N,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide.'}"
+CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,1,1,1,1,1,1,1,0,0,0,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.'}"
+C[C@H]1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)O[C@@](C6=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is a pyrrolopyrimidine alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrrolo[2,3-b]pyrimidine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is a pyrrolopyrimidine, a tertiary alcohol, a member of methylpyrrolidines, a pyrrolopyrimidine and a pyrrolopyrimidine alkaloid.'}"
+CS(=O)(=O)O.C1CNC[C@H]([C@@H]1C2=CC=CC=C2)COC3=CC4=C(C=C3)OCO4,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,{'generated_text': 'The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate.'}
+CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C,1,1,0,1,1,0,1,0,1,0,0,1,0,0,0,1,1,0,0,0,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a sulfonamide, a member of thiadiazoles and a monocarboxylic acid amide. It has a role as a diuretic, an anticonvulsant and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a conjugate acid of an acetazolamide(1-). It derives from a hydride of a 1,3,4-thiadiazole.'}"
+CCCCCCCCCCCCCCCCCCCCCCO,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,{'generated_text': 'The molecule is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.'}
+CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,0,0,0,0,0,0,1,1,"{'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 nitrobenzenes, a N-acylpiperazine, a pyrrolopyridine, a tertiary amino compound, a monocarboxylic acid amide, an aromatic ether, a cyclic ketone and a member of oxanes.'}"
+CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine.'}"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3],0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,1,"{'generated_text': ""The molecule is a member of the class of iron(III) chelates that is dihydrogen sulfate in which the hydrogen at position 3 of the iron(II) carries a 2-hydroxyethyl substituent. It is a member of iron(III) chelates, an iron sulfate and a cytidine 3'-deoxyribonucleoside. It derives from a dihydrogen sulfate.""}"
+CCOC(=O)C1=CC=C(C=C1)N,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,0,1,0,0,{'generated_text': 'The molecule is a benzoate ester that is the ethyl ester of 4-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 4-aminobenzoic acid. It is a conjugate base of a tricaine(1+).'}
+C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethyl) group at the 5-position. It has a role as an allergen. It is a dichlorobenzene and a member of phenylacetic acids. It derives from a diphenylamine and a phenylacetic acid.'}"
+CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,"{'generated_text': 'The molecule is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).'}"
+C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,"{'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 organobromine compound and a member of pyrroles.'}"
+CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2,1,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.'}"
+CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an organic heteropentacyclic compound isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.'}"
+CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-).'}"
+CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O,1,0,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).'}"
+C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-],1,1,0,0,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2-amino-1,3-thiazol-4-yl)methyl side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a member of thiadiazoles.'}"
+CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-],1,0,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is the anion of cefotiam 1-(2-acetoxyethyl)-2-(1,3-thiazol-4-yl)ethyl methyl ester arising from deprotonation of the carboxylic acid group. It is a conjugate base of a cefotiam 1-(2-acetoxyethyl)-2-(1,3-thiazol-4-yl)ethyl methyl ester.'}"
+C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O,1,1,0,0,1,0,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is a cephalosporin compound having a 7-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side chain. It has a role as an antibacterial drug. It is a cephalosporin and a member of 1,3-thiazoles.'}"
+[CH2]CC=O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,{'generated_text': 'The molecule is an aliphatic aldoxime resulting from the formal condensation of the aldehyde moiety of methanol with hydroxylamine. It derives from a hydride of a methanol.'}
+C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'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-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)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 monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.'}"
+CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,0,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+).'}"
+CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in 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 an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.'}"
+C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by cyclohexyl and 2-(p-fluorophenoxy)ethoxy 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 potent 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 pyrazolopyrimidine, a member of monofluorobenzenes, an aromatic ether and a member of cyclopropanes.'}"
+CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C,0,1,0,1,0,0,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.'}"
+CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O,0,0,0,1,1,0,1,0,0,0,0,1,0,1,1,0,1,0,1,0,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.'}"
+CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone, an organochlorine compound and an aromatic ketone. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.'}"
+CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,0,1,0,1,1,0,1,0,1,1,0,1,0,0,1,1,1,0,1,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.'}"
+CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-],1,0,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,{'generated_text': 'The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cloransulam. The major species at pH 7.3. It is a conjugate base of a cloransulam.'}
+CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,1,0,1,1,{'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.'}
+CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).'}
+CC(CC1=CC=C(C=C1)O)(C(=O)O)N,0,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,0,1,0,{'generated_text': 'The molecule is a tyrosine derivative that consists of tyrosine bearing an additional methyl substituent at position 3. It is a tyrosine derivative and a non-proteinogenic alpha-amino acid.'}
+CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31,1,1,0,1,1,0,1,1,1,1,0,1,1,0,1,1,1,0,0,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.'}"
+C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. 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 benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes.'}"
+CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C,0,0,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,1,1,1,0,"{'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 aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.'}"
+CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,1,1,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,1,1,0,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is 3-hydroxycyclohexanone carrying four additional methyl substituents at positions 2, 2, 4 and 5 as well as an N-ethyl substituent at position 6. It is a cyclohexanone, an enone, an ether and a tertiary alcohol.'}"
+C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,0,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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.'}"
+CC1=C(C(=CC=C1)[C@@H](C)C2=CN=CN2)C,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,"{'generated_text': 'The molecule is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.'}"
+CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.'}"
+C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole.'}"
+C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a cholestanoid that is cholesta-5,24-diene substituted by a 4-hydroxy-3-methoxyphenyl group at position 3. It is isolated from the rhizomes of Curculigo crassifolia and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a member of phenols and a cholestanoid.'}"
+C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': ""The molecule is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound.""}"
+CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-(propan-2-yl)phenoxy group at position 4. It has a role as a metabolite. It is a monocarboxylic acid and an aromatic ether.'}
+CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a pyridine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-pyrrolizin-2-yl)ethyl group at the 1-position and a (pyridin-4-yl)methyl group at the 4-position. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a vasoconstrictor agent and an anti-inflammatory agent. It is a member of pyridines, a member of pyridines and a sulfonamide.'}"
+C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).'}"
+CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,0,0,0,1,1,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,1,0,{'generated_text': 'The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(2-hydroxypropyl)-2-oxoethyl and methyl groups respectively. It has a role as a muscarinic antagonist.'}
+CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine.'}"
+C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,"{'generated_text': ""The molecule is a pyrimidine 2',3'-dideoxyribonucleoside compound having iodo substituents at the 5- and 7-positions. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.""}"
+C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an immunomodulator and an angiogenesis inhibitor. It is a dicarboximide, a member of isoindoles, a member of piperidones and an aromatic amine. It derives from a thalidomide.'}"
+C1=CN=CC=C1C(=O)NN,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,0,1,0,0,0,0,1,1,{'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.'}
+C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O,0,0,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulfonate salt. It contains a propamidine(2+).'}"
+CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,0,1,0,0,0,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.'}"
+CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,1,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of benzimidazoles, a member of pyridines and a sulfoxide. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug.'}"
+[Ra],0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,0,"{'generated_text': 'The molecule is a metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq.'}"
+C1CCC(CC1)NC(=O)N(CCCl)N=O,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a 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 N-nitrosoureas and an organochlorine compound.'}"
+C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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 phenyl 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.'}"
+CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-chloro-4-(methylsulfonyl)phenyl substituent, while the other bears a 2-[2-(4-sulfophenyl)ethyl]amino-1-hydroxyethyl group. It has a role as a tyrosine kinase inhibitor. It is a member of phenylureas, a sulfone, a member of monochlorobenzenes, a heteroaryl hydroxy compound and a member of phenylureas.'}"
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,"{'generated_text': 'The molecule is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.'}"
+C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C,0,0,0,1,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,0,{'generated_text': 'The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.'}
+CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,1,0,0,1,1,1,1,0,1,0,1,1,0,0,0,1,1,0,1,1,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.'}"
+O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+],0,0,0,1,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,0,1,0,1,0,"{'generated_text': 'The molecule is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.'}"
+CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is a secondary alcohol that is propan-2-ol substituted by a 2-methoxyethyl group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a monomethoxybenzene.'}"
+C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O,0,1,0,0,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,1,0,0,0,0,1,0,0,"{'generated_text': 'The molecule is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.'}"
+CCO/N=C(/C1=NSC(=N1)NP(=O)(O)[O-])\C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O,1,1,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and (2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetylamino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline.'}"
+CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.'}"
+C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=C\5/NSC(=N5)N)/N=O)SC3)C(=O)O)/C2=O,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,"{'generated_text': ""The molecule is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.""}"
+C1CN=C(N1)CC2=CC=CC3=CC=CC=C32,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,0,1,0,0,0,0,1,1,"{'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.'}"
+CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O,1,1,0,0,1,1,1,0,1,0,0,1,0,0,0,0,1,0,1,1,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the carboxy group of terephthalic acid with the amino group of (1-methylpyrrolidin-2-yl)methylamine. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a dicarboxylic acid monoamide and a tertiary carboxamide. It derives from a terephthalic acid.'}"
+CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.'}"
+CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,1,0,0,1,1,1,1,1,1,0,0,1,0,0,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': ""The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.""}"
+CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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.'}"
+C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a carboxylic ester and a cyclic terpene ketone. It derives from an angelic acid and an ingenol.'}"
+C1=CC(=C(C=C1N)O)C(=O)O,1,1,0,0,1,1,1,0,1,0,1,0,1,0,1,1,1,0,1,0,0,1,0,0,1,1,0,{'generated_text': 'The molecule is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).'}
+C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'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-(p-fluorophenoxy)ethoxy group and at position 4 by a pyridin-4-yl group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of benzodioxoles, an aromatic ether, a member of monofluorobenzenes and a tertiary amino compound.'}"
+CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,1,0,0,0,1,0,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,"{'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 sec-pentyl groups. It has a role as a GABAA receptor agonist.'}"
+CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,1,1,0,0,1,1,1,1,1,0,0,1,0,0,1,1,1,1,0,1,1,1,0,1,1,1,0,"{'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 phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.'}"
+C1=CC=C(C=C1)CCCC(=O)O,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,0,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.'}"
+CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of anhydromevalonic acid with the hydroxy group of 3-hydroxy-4-methyl-5-oxo-4-propyl ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dicarboxylic acid monoester, a hydroxy monocarboxylic acid and a tertiary alcohol. It derives from an anhydride of a dioxo-4-propyl ascarylopyranose.'}"
+C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of 1,3-benzoxazoles, a member of triazoles, a diazepine, an aromatic amide and an organochlorine compound.'}"
+CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,{'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-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether.'}
+C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,"{'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, trifluoromethyl and 4-chlorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a thiazole insecticide, an organofluorine insecticide and an organochlorine compound.'}"
+C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'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.'}"
+COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,0,1,0,1,1,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is an alkaloid that is the dimethyl ester of sarpagine. Isolated from Aspergillus sydowii, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is an alkaloid ester, a member of phenols, a methyl ester, an aromatic ether and a tertiary amino compound. It derives from a sarpagine.'}"
+CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is an organochlorine compound and a tertiary amino compound. It has a role as an anti-obesity agent and a serotonin uptake inhibitor.'}
+CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.'}"
+CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent 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 an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.'}"
+CC1=C2[C@@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.'}"
+C1C(O1)CCl.C(CNCCNCCNCCN)N,1,1,0,0,0,1,1,0,1,0,0,1,0,0,0,0,1,0,0,1,1,0,0,0,1,1,0,"{'generated_text': 'The molecule is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule.'}"
+CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O,1,1,1,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.'}"
+CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,1,1,0,0,0,0,1,0,0,0,0,0,1,0,0,1,1,1,0,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a urea that consists of 1-butylurea having a 4-methylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.'}"
+C1CCC2=C(C1)C=CC=C2NC3=NCCN3,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,{'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.'}
+C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes.'}"
+CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43,0,1,0,0,0,0,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).'}"
+CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) 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 N-acylpiperazine, a sulfonamide, an aminopyridine and an indolecarboxamide.'}"
+CCCCC[C@H](CC[C@@H]1[C@H](C[C@@H]2[C@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O,0,1,0,0,1,1,1,1,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.'}"
+CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a monocarboxylic acid amide consisting of pentanamide having a 1-carboxyethyl group at the 2-position. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It is a monocarboxylic acid amide and a monocarboxylic acid amide. It derives from a pentanamide.'}"
+C=CC(CCC(=O)O)N,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,0,0,1,0,1,1,{'generated_text': 'The molecule is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.'}
+C1CC(OC1CO)N2C=CC(=NC2=O)N,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a nucleoside analogue that is cytosine in which the hydrogen at position 5 is replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as a metabolite. It is an aminopyrimidine, a nucleoside analogue, a pyrimidone and an aromatic amine. It derives from a cytosine.'}"
+CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,1,1,0,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.'}"
+C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O,0,1,0,0,1,0,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': ""The molecule is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary amino compound, a secondary alcohol, a diol and a member of chromanes.""}"
+C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C,0,0,0,0,0,1,0,0,1,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,"{'generated_text': ""The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.""}"
+CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O,1,1,0,0,1,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,0,0,0,1,1,"{'generated_text': ""The molecule is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of lysine. It has a role as a metabolite. It is a glucosiduronic acid derivative, a member of benzimidazoles and a beta-D-glucosiduronic acid derivative. It derives from a lysine.""}"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C,1,1,0,0,1,0,0,0,0,1,1,1,1,0,1,0,1,0,1,1,1,0,0,0,0,0,0,"{'generated_text': 'The molecule is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.'}"
+CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,1,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,0,"{'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-dichloroanilino, trifluoromethyl and 4-amino-5-cyclohexylphenoxy groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a member of pyrazoles, a member of cyclohexanols, an aromatic ether, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.'}"
+CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist.'}"
+C(CS)N,1,1,0,1,1,1,1,1,1,0,1,1,0,0,1,1,1,0,1,0,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium.'}"
+[H+].[H+].CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3],0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,1,0,0,1,1,1,0,{'generated_text': 'The molecule is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid.'}
+CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0,1,0,0,1,0,1,0,1,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a very long-chain omega-3 fatty acid that is tetracosanoic acid having six double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.'}"
+C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F,1,1,0,1,1,1,1,0,0,0,0,1,0,1,0,1,1,0,1,1,0,1,0,1,1,1,0,"{'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-difluoroethyl, 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 monocarboxylic acid amide, an organofluorine insecticide, an enamine and a tertiary amino compound.'}"
+CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,1,0,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid.'}"
+C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-],0,0,0,0,1,1,0,0,1,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,1,1,{'generated_text': 'The molecule is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.'}
+CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,0,"{'generated_text': 'The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.'}"
+CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N,1,1,0,0,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.'}"
+CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC,1,0,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,1,0,1,0,0,0,1,0,"{'generated_text': 'The molecule is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.'}"
+C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5,1,0,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide.'}"
+CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)CO,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.'}"
+CC(C)C1=NC(=NC(=C1C=C[C@@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a dipeptide consisting of a 3-[(5-fluoro-3-sulfo-1-naphthyl)amino]-2-hydroxypropanoyl group attached to the amino terminus of the tetrahydrofuranone moiety. It is a dipeptide, a member of sulfamic acids, a tertiary alcohol, a secondary amino compound and an organofluorine compound.'}"
+CCN(CC)C(C)C(=O)C1=CC=CC=C1,0,0,0,1,1,1,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone.'}"
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2,0,0,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).'}"
+C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+],1,1,0,0,1,1,1,0,1,0,0,1,1,0,0,1,1,0,1,0,1,1,0,1,0,1,0,{'generated_text': 'The molecule is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).'}
+C(=N)(N)N,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,0,"{'generated_text': 'The molecule is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.'}"
+[Cr],1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,{'generated_text': 'The molecule is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.'}
+CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-ylacetic acid with the amino group of 2,6-dimethylaniline. It is a monocarboxylic acid amide, an aromatic amide, a N-alkylpiperazine, a secondary alcohol and a monomethoxybenzene.'}"
+CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,{'generated_text': 'The molecule is a homodetic cyclic peptide that is malacidin A in which the (2E)-4-methylhexyl group has been replaced by a (2S)-2-(2-amino-4-methylbutyl)-2-oxoethyl group. It has a role as a bacterial metabolite. It is a homodetic cyclic peptide and a macrocycle. It derives from a malic acid.'}
+C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,0,1,1,1,{'generated_text': 'The molecule is a L-lysine derivative. It has a role as a siderophore and an Escherichia coli metabolite. It is a conjugate acid of a pseudaminate.'}
+CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative.'}"

data2/sider/valid.csv

@@ -0,0 +1,144 @@
+smiles,Hepatobiliary disorders,Metabolism and nutrition disorders,Product issues,Eye disorders,Investigations,Musculoskeletal and connective tissue disorders,Gastrointestinal disorders,Social circumstances,Immune system disorders,Reproductive system and breast disorders,"Neoplasms benign, malignant and unspecified (incl cysts and polyps)",General disorders and administration site conditions,Endocrine disorders,Surgical and medical procedures,Vascular disorders,Blood and lymphatic system disorders,Skin and subcutaneous tissue disorders,"Congenital, familial and genetic disorders",Infections and infestations,"Respiratory, thoracic and mediastinal disorders",Psychiatric disorders,Renal and urinary disorders,"Pregnancy, puerperium and perinatal conditions",Ear and labyrinth disorders,Cardiac disorders,Nervous system disorders,"Injury, poisoning and procedural complications",molt5
+CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN,0,1,0,1,1,1,1,0,1,0,1,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has a role as a hypoglycemic agent.'}"
+C(CC(=O)O)CN,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.'}"
+CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,{'generated_text': 'The molecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.'}
+CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,1,1,0,0,1,0,1,1,"{'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, propyl, and p-ethyl groups, respectively. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug and a bronchodilator agent. It is a member of thiophenes and a tertiary amino compound.'}"
+N,0,1,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide.'}"
+[Ca+2],0,1,0,0,0,0,1,0,1,0,0,1,0,1,1,0,1,0,1,0,1,0,0,0,1,1,0,"{'generated_text': 'The molecule is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.'}"
+CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,1,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,{'generated_text': 'The molecule is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.'}
+CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an isoquinoline alkaloid that is the benzhydryl ether derivative of (1R,2R)-2-(4-ethoxyphenyl)-3-(pyrrolidin-1-yl)propan-1-ol. It has a role as a plant metabolite. It is a member of isoquinolines, a member of benzhydryl alcohols, a secondary amino compound and an aromatic ether. It derives from a (1R,2R)-2-(4-ethoxyphenyl)-3-(pyrrolidin-1-yl)propan-1-ol.'}"
+[H+].[H+].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],1,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is a tetraanionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a nicotinamide adenine dinucleotide.'}
+CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-],0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a nitro group and at position 6 by an acetoxy group. It is a thienopyrimidine, a C-nitro compound, a thienopyrimidine and a methyl ester.'}"
+CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': ""The molecule is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.""}"
+C(C(=O)O)N,0,1,0,1,0,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,1,0,1,1,1,1,"{'generated_text': 'The molecule is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion.'}"
+C(=O)(O)O,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,"{'generated_text': 'The molecule is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.'}"
+[K+],0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,0,1,0,1,1,1,"{'generated_text': 'The molecule is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.'}"
+C1=CC(=CN=C1)C(=O)[O-],1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.'}"
+CCC(=O)OC1([C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O,0,1,0,1,0,1,0,0,1,0,0,0,1,0,0,0,1,0,1,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCO)OCCO)OCCO)OCCO)O.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,0,0,0,0,1,0,1,0,1,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,1,"{'generated_text': 'The molecule is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.'}"
+C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4,1,1,0,0,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-(cyclohexyl-3-chlorophenyl)-5-(cyclopropylamino)pyridine-3-carboxylic acid with the amino group of 1-benzyl-2-chlorobenzylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organochlorine compound, a member of pyridines and a member of monochlorobenzenes.'}"
+CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N,1,1,0,0,1,1,1,0,0,0,0,1,0,0,1,0,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.'}"
+C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O,1,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.'}"
+CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O,1,1,0,0,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,0,0,0,0,1,1,1,"{'generated_text': 'The molecule is a quinoline-based antimycobacterial drug used (as its fumarate salt) 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 is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).'}"
+CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl,0,1,0,1,1,1,1,0,0,1,0,1,0,0,1,1,1,1,0,1,1,0,0,1,1,1,0,"{'generated_text': 'The molecule is a cyclic acetal resulting from the formal condensation of the amino group of the 3,4-dihydro-N-(2-chloroethyl)-1-naphthylamine with the carboxy group of 1,2-dihydrocyclopenta[c]pyrrole-3-carboxylic acid. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a cyclic acetal, a lactam, an organochlorine compound, a member of phenols and a tertiary amino compound.'}"
+C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,1,1,0,1,1,1,1,0,1,0,1,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of pyrimidines that is 2H-pyrimidin-2-one substituted by a 5,6-dihydroxy-5-(hydroxymethyl)pyrimidin-2-yl group at position 3. It is a metabolite of the agrochemical 5-hydroxymethylpyrimidine. It has a role as a marine xenobiotic metabolite. It is a member of pyrimidines, a pyrimidone and a nucleoside analogue.'}"
+CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,"{'generated_text': 'The molecule is a cyclic ketone antibiotic that is 3-hydroxycyclohexane-1,3-dione substituted by a methyl group at position 3, a 1-hydroxyethyl group at position 2, a hydroxymethyl group at position 4 and an oxo group at position 6. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, a cyclic ketone, a secondary alcohol, a tertiary alcohol, an aromatic ether and a cyclic ketone.'}"
+[As],0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.'}
+CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,1,1,0,1,1,1,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.'}"
+CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,1,0,0,1,1,1,"{'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.'}"
+CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,0,0,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.'}"
+CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,0,1,0,1,1,1,1,0,1,1,1,1,"{'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.'}"
+CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6,0,0,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N,0,0,0,0,1,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,1,1,"{'generated_text': 'The molecule is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.'}"
+COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,1,0,0,1,1,1,"{'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.'}"
+CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile.'}"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide.'}"
+CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC,0,0,0,1,1,1,1,0,1,1,0,1,1,0,0,0,1,0,1,1,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.'}"
+C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,1,1,0,0,0,0,1,0,0,0,1,1,"{'generated_text': 'The molecule is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.'}"
+CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,0,1,0,1,1,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is an azabicycloalkane that is 1-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 1-(phenyl)-3,3-dihydro-2-benzofuran-5-yl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an azabicycloalkane, a member of 1-benzofurans and a tertiary amino compound.'}"
+CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-],0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,"{'generated_text': 'The molecule is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate.'}"
+CNCCC1=CC=CC=N1,0,0,0,0,0,0,1,0,1,0,0,1,0,1,1,0,1,0,0,1,1,0,0,0,1,1,1,"{'generated_text': ""The molecule is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.""}"
+CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,1,0,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.'}"
+CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl,1,0,0,0,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,0,1,1,1,1,1,1,"{'generated_text': 'The molecule is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and 2-chloro-4-hydroxy-2-methylpropyl groups, respectively. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a cyclic hydroxamic acid, a member of pyridines, a member of monochlorobenzenes and a pyrrolecarboxamide.'}"
+CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,0,1,0,1,1,1,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,0,0,0,0,1,0,"{'generated_text': 'The molecule is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl,0,1,0,1,1,1,0,0,1,0,0,1,1,0,1,0,1,0,1,0,0,1,0,0,0,0,1,{'generated_text': 'The molecule is a hydrochloride resulting from the reaction of equimolar amounts of LY-310762 and hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).'}
+C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O,0,0,0,1,1,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,"{'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.'}"
+CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,0,0,0,0,1,0,0,0,0,1,0,"{'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+).'}"
+CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,1,1,0,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18.'}"
+CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1,1,1,0,1,1,0,1,0,0,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of piperidines and a tertiary amine.'}"
+[Li+].[Li+].C(=O)([O-])[O-],0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,1,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is a metal chloride salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt.'}
+CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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 tertiary amino compound.'}"
+CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,0,1,0,1,1,0,1,1,1,0,0,0,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.'}"
+CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C,0,1,0,1,0,0,0,0,0,0,0,1,1,0,0,0,1,0,1,0,0,1,0,0,0,1,0,"{'generated_text': 'The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by a hydroxy group at position 11, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.'}"
+CC(C)C[C@H](CC(=O)O)CN,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,{'generated_text': 'The molecule is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the R-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.'}
+C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene.'}"
+C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0,0,0,0,0,0,1,0,1,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,0,1,0,"{'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-).'}"
+C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It derives from a salicylic acid and a 1,3-difluorobenzene.'}"
+CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C,0,1,0,1,1,1,1,1,1,1,0,1,0,0,1,0,1,0,1,1,1,1,0,1,1,1,1,"{'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 organonitrogen heterocyclic compound, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.'}"
+C(C(CS)S)O,0,0,0,1,1,1,1,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,"{'generated_text': ""The molecule is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.""}"
+C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).'}"
+C(C(OC(F)F)(F)F)(F)Cl,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,0,1,1,1,"{'generated_text': 'The molecule is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane.'}"
+CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O,1,1,0,0,1,0,1,0,1,0,0,0,0,0,0,0,1,0,1,0,0,0,0,1,1,1,1,"{'generated_text': 'The molecule is a 19-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces griseoaurantiacus MK393-AF2 and exhibits potent antibacterial and antifungal activity against the Candida species. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a macrolide antibiotic, a carboxylic ester, a lactam and a secondary alcohol.'}"
+C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.'}"
+CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4,0,0,0,1,0,0,1,0,0,0,0,1,0,0,0,1,1,0,0,0,1,0,0,1,1,1,0,"{'generated_text': 'The molecule is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).'}"
+CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,0,1,0,1,0,0,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.'}"
+C1=CC(=C(C(=C1)CC(=O)O)N)C(=O)C2=CC=C(C=C2)Br,0,0,0,1,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,1,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dibromophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid, an aromatic amine and an organobromine compound. It derives from a phenylacetic acid and a bromobenzene. It is a conjugate acid of a bromhexate(1-).'}"
+CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,1,1,0,0,1,0,1,0,0,1,1,1,0,0,1,1,1,0,1,1,1,1,0,0,0,1,1,{'generated_text': 'The molecule is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent.'}
+COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by 4-(trifluoromethyl)phenyl group and the other hydrogen is substituted by a 4-(p-methoxyphenyl)butyl group. It is a member of benzenes, a monomethoxybenzene and a member of (trifluoromethyl)benzenes.'}"
+CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C,1,1,0,0,1,0,1,0,1,0,1,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methyl-5-oxo-3-(propan-2-yl)butanoyl and thioxo groups, respectively. It is a lactam, a benzothiazepine, a cyclic ketone and a methyl ketone.'}"
+CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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 2-hydroxyethyl group. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a tertiary amino compound and a tertiary alcohol.'}"
+C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.'}"
+CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexanol with an additional hydroxy group at position 3, a 3-hydroxy-4-methylphenyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. It has a role as a bacterial metabolite. It is a member of cyclohexanols, an aromatic ether, a member of phenols, a tetrol and a secondary alcohol.'}"
+CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC.Cl,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.'}"
+CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4C=NC=N4)C(=O)O)CC(C)C)CO)CO)CO)CO,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,0,"{'generated_text': 'The molecule is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone.'}"
+CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride.'}
+CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound.'}"
+CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,1,1,0,1,1,0,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'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.'}"
+CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I,0,0,0,0,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,"{'generated_text': 'The molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.'}"
+C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.'}"
+CC(C)NCC(C1=CC(=C(C=C1)O)O)O,0,0,0,1,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.'}"
+CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,0,1,1,1,0,0,1,1,0,"{'generated_text': 'The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-acetyl carboxy group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.'}"
+C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.'}"
+CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,1,1,0,1,1,1,1,0,0,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is 5H-dibenzo[a,d][7]annulene substituted at position 3 by a 3-(methylamino)propyl group. 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 secondary amino compound, an organic heterotetracyclic compound and a bridged compound. It derives from a hydride of a 5H-dibenzo[a,d][7]annulene.'}"
+CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,0,0,0,1,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-methylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).'}"
+CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O,0,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.'}"
+CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C,0,1,0,0,1,0,1,0,0,1,1,1,1,0,1,0,1,0,1,1,1,1,0,0,1,1,0,"{'generated_text': 'The molecule is a diterpene lactone that is the acetate ester of cyclodopa. It has a role as an Aspergillus metabolite. It is a diterpene lactone, an acetate ester and a cyclohexadiene. It derives from a cyclodopa.'}"
+CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C,0,1,0,0,0,1,1,0,1,0,0,1,0,0,1,0,1,0,0,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.'}"
+COC(=O)C(C1CCCCN1)C2=CC=CC=C2,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'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.'}"
+CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,0,1,1,1,0,0,1,0,1,1,"{'generated_text': 'The molecule is an acetate ester, a member of furans, a cyclic ketone, an organochlorine compound and a cyclic terpene ketone. It has a role as a fluorochrome.'}"
+CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O,1,0,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tetrindole hydrochloride. 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 hydrochloride and a (S)-tetrindole hydrochloride.'}"
+CC1(O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5([C@H]4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)C,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,1,1,1,0,0,0,0,1,0,"{'generated_text': 'The molecule is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane.'}"
+C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-],0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine.'}"
+CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5,1,1,1,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,0,0,1,1,0,0,1,1,"{'generated_text': 'The molecule is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.'}"
+CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.C=CCN.C1C(O1)CCl.Cl.[Cl-],0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,0,1,0,1,1,0,0,0,0,1,1,1,"{'generated_text': ""The molecule is a quaternary ammonium salt that is the hydrate of 2,2'-piperidinylbis(1-methylpyrrolidin-1-ium) chloride. It is a quaternary ammonium salt and an organic chloride salt. It contains a 2,2'-piperidinylbis(1-methylpyrrolidin-1-ium) chloride.""}"
+CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted by a 2-(2-hydroxyphenyl)-3-(tert-butylamino)propyl group at position 4 and by a 2-hydroxy-4-methylphenyl group at position 1. It is a member of cyclohexanones, a member of phenols, a tertiary amino compound, a secondary alcohol and a cyclohexanone.'}"
+CC1=C(C(C(=C(N1)C)C(=O)OCC[NH+](C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,0,1,0,1,1,1,1,0,1,1,0,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of dipivefrin. It is a conjugate acid of a dipivefrin.'}
+C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N.C(=O)(C(F)(F)F)O,0,1,0,0,1,1,1,0,1,1,0,1,0,0,0,1,1,0,1,0,0,1,0,0,0,1,1,{'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.'}
+CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC,1,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,0,1,1,0,0,0,1,1,0,"{'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-methoxyethoxy)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 dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester.'}"
+C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,1,1,0,0,1,0,1,0,0,0,1,1,0,0,1,1,1,0,1,1,0,0,0,0,1,1,1,"{'generated_text': 'The molecule is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a [(4-sulfamoylphenyl)sulfonyl]amino group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an enamide, a hydroxamic acid, a sulfonamide and a member of acrylamides.'}"
+CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of benzimidazoles, a sulfoxide and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of a rabeprazole(1-).'}"
+C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,"{'generated_text': 'The molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.'}"
+CC(C)(CO)C(C(=O)NCCCO)O,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0,1,1,0,0,0,0,1,0,"{'generated_text': 'The molecule is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.'}"
+COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,1,0,1,0,"{'generated_text': 'The molecule is a benzylisoquinoline alkaloid that is 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 benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.'}"
+CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O,0,0,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,0,0,1,1,0,"{'generated_text': 'The molecule is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.'}"
+C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N,1,0,0,1,0,0,1,0,1,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,1,0,"{'generated_text': 'The molecule is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).'}"
+COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O,0,0,0,0,1,0,1,0,1,1,1,1,0,0,1,0,1,0,0,0,1,1,0,0,0,1,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound that is -6a,7-dimethoxy-1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a methylenedioxy group across positions 3 and 4. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, an organic heterotetracyclic compound, a delta-lactone, a member of phenols and a cyclic ether.'}"
+COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC,0,0,0,1,1,1,1,0,1,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. 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 piperazines, a member of quinazolines, a member of furans, a monocarboxylic acid amide and an aromatic ether.'}"
+CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a cyclic ketone, a member of phenols, a primary alcohol and a tertiary alcohol.'}"
+CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,0,1,1,1,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is an acetate ester, a cyclic ketone, a bridged compound and a cyclic ether. It has a role as a metabolite.'}"
+CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,1,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,1,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.'}"
+CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,0,1,0,1,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It derives from a 1-naphthol.'}"
+C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O,1,1,0,1,1,1,1,0,1,1,1,1,0,0,0,1,1,0,1,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid.'}"
+CN1CCCN=C1C=CC2=CC=CS2,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,"{'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 4 and a thienyl group at position 2. It has a role as a metabolite. It is a member of thiadiazoles and a tertiary amino compound.'}"
+CC(C(C1=CC=CC=C1)O)NC,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,1,0,0,1,1,1,0,1,1,1,0,"{'generated_text': 'The molecule is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an methyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.'}"
+CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide.'}"
+COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC,0,1,0,1,1,1,1,0,1,0,0,1,0,0,1,0,1,1,1,1,1,1,0,1,1,1,1,"{'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.'}"
+CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,0,1,0,1,1,1,1,0,1,0,1,1,1,0,1,1,1,0,1,0,1,0,0,1,1,1,1,"{'generated_text': 'The molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.'}"
+CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,0,1,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,0,1,1,1,1,"{'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-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of piperazines and a sulfonamide.""}"
+CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.'}"
+CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,0,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.'}"
+CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,0,0,0,0,0,1,1,0,0,0,0,1,0,0,1,0,1,0,0,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.'}"
+CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,0,0,0,1,0,0,1,0,1,0,0,1,0,1,1,0,1,0,0,0,1,0,0,1,1,1,1,{'generated_text': 'The molecule is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.'}
+CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a benzosulfonate ester that is the methyl ester of 2-[(2,6-dimethylmorpholin-4-yl)methoxy]methylsulfamoyl-1,3-benzosulfonic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a benzosulfonate ester, a morpholine fungicide and a methyl (2,6-dimethylmorpholin-4-yl)methoxy-1,3-benzosulfonate.'}"
+CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,1,1,0,1,1,1,1,0,1,1,1,1,1,0,1,1,1,1,1,1,1,1,1,1,1,1,1,"{'generated_text': 'The molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.'}"
+CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,1,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of cyanopyridines that is 6-bromo-4-hydroxy-3-methyl-2-(4-methylanilino)pyridine in which the amino hydrogen at position 2 has been replaced by a 4-cyanophenyl group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as tomatoes, peppers, and grapes. It has a role as a ryanodine receptor agonist. It is a nitrile, an organobromine compound, a member of pyridines, a nitrile and a secondary amino compound.'}"
+COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,1,1,0,1,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine.'}"
+CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O,1,1,0,0,1,0,1,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a member of chromanes and a thiazolidinone. It has a role as a hypoglycemic agent, an antioxidant, a vasodilator agent, an anticonvulsant, an anticoagulant, a platelet aggregation inhibitor and an antineoplastic agent.'}"
+C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O,0,1,0,1,1,1,1,0,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,0,"{'generated_text': ""The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.""}"
+C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F,1,1,0,1,1,1,1,1,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).'}"
+CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,1,1,0,1,1,1,1,0,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,{'generated_text': 'The molecule is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.'}
+CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,0,1,1,1,1,1,1,1,1,1,{'generated_text': 'The molecule is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.'}
+CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,1,1,0,1,1,1,1,1,1,1,0,1,1,1,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positions 1 and 5 by a pyridin-4-yl group and a cyano group, respectively. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is a member of pyridines, a nitrile, a member of pyridines and a nitrile.'}"
+CN1CC[C@]23[C@@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan.'}"
+CC(=O)[O-].CC(=O)[O-].[Ca+2],0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,{'generated_text': 'The molecule is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.'}
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,0,1,1,1,0,0,1,0,1,1,"{'generated_text': 'The molecule is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane.'}"
+C1C2CNCC1C3=CC4=NC=CN=C4C=C23,1,1,0,1,1,1,1,1,1,1,0,1,1,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotetracyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.'}"
+C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,0,1,0,0,1,1,1,0,1,1,0,1,0,0,1,1,1,0,1,1,1,1,0,1,0,1,1,"{'generated_text': 'The molecule is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).'}"
+C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Na+].[Fe+3],0,1,0,1,1,1,1,0,1,0,1,1,0,1,1,1,1,0,1,1,1,0,0,1,1,1,1,{'generated_text': 'The molecule is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate.'}
+C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,0,1,0,1,1,1,1,0,1,1,1,1,0,0,1,0,1,0,1,0,1,1,0,1,1,1,1,"{'generated_text': 'The molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.'}"
+CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)N,1,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,0,1,1,1,1,0,1,1,1,1,"{'generated_text': ""The molecule is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.""}"
+CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-],0,1,0,1,1,1,1,0,1,0,0,1,0,1,1,1,1,1,1,1,1,1,0,0,1,1,1,{'generated_text': 'The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-2-(methylsulfanyl)butanoic acid. It is a conjugate acid of a 3-hydroxy-2-(methylsulfanyl)butanoyl-CoA(4-).'}
+C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F,0,0,0,1,1,1,1,0,1,1,0,1,0,0,0,0,1,0,1,1,1,0,0,0,1,1,0,"{'generated_text': 'The molecule is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-[(fluoromethyl)sulfanyl]carbonyl-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.'}"
+C1COCC2=C1N=CC3=N/C(=C\4/C=CON4)/N=C23.OP(=O)(O)O,0,1,0,0,1,1,1,0,1,0,0,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,"{'generated_text': 'The molecule is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding phosphate. It has a role as a dye. It is an organic heterotetracyclic compound, a phosphate monoester, a xanthene dye and a pyrazolopyrimidine. It derives from a beta-erythroidine.'}"
+CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O,1,1,0,1,1,1,1,0,0,0,1,1,0,0,1,1,1,1,1,1,1,0,0,0,1,1,1,{'generated_text': 'The molecule is a coproporphyrin. It has a role as a human metabolite. It is a conjugate acid of a coproporphyrin III(4-).'}
+CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O,1,1,0,0,0,0,1,0,0,1,1,1,0,0,1,0,1,0,0,1,0,0,0,0,1,1,0,"{'generated_text': 'The molecule is a 17-hydroxy steroid that is estrone substituted by a hydroxy group at position 15. It has a role as a human metabolite. It is a 15alpha-hydroxy steroid, a 17-hydroxy steroid and a member of phenols. It derives from an estrone.'}"