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2,2':6',2''-terpyridine is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator. | CC1=C(C=CC(=C1)O)C(=O)O | 0 |
Hexahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. | CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3 | 0 |
Pyrene-4,5-oxide is a member of phenanthrenes. | C1=CC=C(C=C1)C2=NC(=CC(=N2)Cl)Cl | 0 |
Octadecadienoic acid, methyl ester is a fatty acid methyl ester. | CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O | 0 |
3-Dimethylallyl-4-hydroxybenzaldehyde is a carbonyl compound. | C1=CC(=O)C2=C(C1=O)NC=N2 | 0 |
Murrangatin is a member of coumarins. | C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O | 0 |
Hydroxyhexamide is a sulfonamide. | C1=NC2=NC(=O)NC(=C2N1)N | 0 |
Alpha-Furyl methyl diketone is an aromatic ketone. | CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C | 0 |
1-docosene is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite. | C1=CC2=C(C=C1O)C(=CN2)CCO | 0 |
Quindoxin is a quinoxaline derivative. | CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC | 0 |
2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid is a monoterpenoid. | C1CCNC(C1)C2=CN=CC=C2 | 0 |
1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone is a member of benzofurans. | C(CC(C(F)F)(C(=O)O)N)CN | 0 |
Hexafluorosilicate(2-) is a silicon coordination entity. | CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C | 0 |
3-sulfinylpyruvic acid is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-). | C1=CC(=C(C(=C1)O)N)C(=O)CCN | 0 |
3-Pyridinebutanoic acid is a member of pyridines. | C1C(N=C(S1)C2=CC=CC=C2O)C(=O)O | 0 |
Tiliquinol is a hydroxyquinoline. | C1=NC(=C(N1)C(=O)O)N | 0 |
S(8)-(2-methylbutanoyl)dihydrolipoamide is a S-(methylbutanoyl)dihydrolipoamide. It has a role as a human metabolite. | C1=CC(=CC=C1CC(=O)O)O | 0 |
7-hydroxytropolone is a cyclic ketone. | C1=C(C(=C(C(=C1O)O)Br)Br)CO | 0 |
3,4-Dicyanofuroxan is a 1,2,5-oxadiazole. | C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 | 0 |
Hydroxymyristate is a peroxy acid. | C(COCCOCCOCCOCCOCCOCCOCCO)O | 0 |
1-[2-(trifluoromethyl)phenyl]imidazole is a member of imidazoles. | C1=CC=C(C=C1)C2C(=O)N=C(O2)N | 0 |
1,3-benzodioxol-5-yl(1-piperidinyl)methanone is a N-acylpiperidine. | CC12C3CCC(C1(C(=O)OC2=O)C)O3 | 0 |
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine. | CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C | 0 |
3-Phenylpropyl isovalerate is a fatty acid ester. | C1C(NC(S1)C(=O)O)C(=O)O | 0 |
5-hydroxy-6-methylpyridine-3-carboxylic acid is the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It is functionally related to a nicotinic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3-carboxylate. | CCOC(=O)C(CC=C)(CC=C)C(=O)OCC | 0 |
Sodium selenate is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate. | CCNC1=NC(=NC(=N1)Cl)NCC(=O)O | 0 |
Diphenyl(4-piperidinyl)methanol is a diarylmethane. | CCCCCCCCCCCCC(=O)CCCCC(=O)O | 0 |
13,14-dihydro-15(R)-Prostaglandin E1 is a prostanoid. | C1COC(CN1)COC2=CC=CC3=C2CC=C3 | 0 |
Styrene-acrylonitrile copolymer is a polymer. | C1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N | 0 |
N'-methyl-N,N-diphenylurea is a member of benzenes. | C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=C(C=C3O)CO | 0 |
Cysteic acid is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has a role as an animal metabolite. It is an alanine derivative, an amino sulfonic acid, a carboxyalkanesulfonic acid, a cysteine derivative and a non-proteinogenic alpha-amino acid. | C[N+]1=CC=C(C2=CC=CC=C21)OC | 0 |
Medetomidine hydrochloride is a hydrochloride. | CN1C(=O)C=CC=C1C2CCC3=C(C2)C=CC(=C3)OC | 0 |
Indole-5,6-quinone is an indoledione and a member of orthoquinones. It has a role as a mouse metabolite. | C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl | 0 |
Henicosan-11-ol is a secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 11. It is a henicosanol and a secondary fatty alcohol. | CC1=CC(=C(C(=C1)O)O)C | 0 |
Dimethylaminopropyl Methacrylamide is a tertiary amino compound. | CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-] | 0 |
Methyl pentacosanoate is a fatty acid methyl ester. | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C | 0 |
7-chloro-3-methyl-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide is a benzothiadiazine. | CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] | 0 |
Ifosfamide is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic. | CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O | 0 |
Imetit is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H3-receptor agonist and a H4-receptor agonist. It is a member of imidazoles and an imidothiocarbamic ester. It is a conjugate base of an imetit(2+). | CN(C)S(=O)(=O)C1=CC=C(C=C1)O | 0 |
Gamma-cadinene is a cadinene and a member of octahydronaphthalenes. | CC1=C(C(=O)C(=CC1=O)OC)CC(=O)C | 0 |
Triazamate is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a triazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole. | CC1=CC=C(C=C1)C(=O)N | 0 |
2,3-Methylenesuccinic acid is a dicarboxylic acid. | C1C2=C(C=C(C=C2)O)C3=CC=CC=C31 | 0 |
3-hydroxynonyl acetate is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester. | CC12C(O1)C(=O)C(=C(C2=O)O)OC | 0 |
Ethychlozate is a member of indazoles. | CCCCCCC(C=C)OC(=O)C | 0 |
(3-Chlorophenyl)methanol is a member of benzyl alcohols. | CC(=C)C1CC2C(O2)(C(=O)C1)C | 0 |
2-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate. | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC | 0 |
1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide is a nucleobase-containing molecular entity. | C1=CC(=CC=C1CC(=O)O)[N+](=O)[O-] | 0 |
1-(1-adamantyl)ethanamine is an alkylamine. | CCCCCCCCCCCCCCCC(=O)C(F)(F)F | 0 |
Ronidazole is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound. | CCCCCCCCCCCCCCCC(=O)NCCO | 0 |
Phenethyl benzoate is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of 2-phenylethanol. It has a role as a plant metabolite and a volatile oil component. It is functionally related to a benzoic acid and a 2-phenylethanol. | C1=CC=C(C=C1)NC(CO)C(=O)O | 0 |
N-methyl-1-deoxynojirimycin is a hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by a methyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, a plant metabolite and a cardioprotective agent. It is a tertiary amino compound, a hydroxypiperidine and a piperidine alkaloid. It is functionally related to a duvoglustat. | C1(=O)C(=O)NC(=O)NC1=O | 0 |
Epinine is a catecholamine. | CCOCCOCCOC(C)OC1=CC2=C(C=C1)OCO2 | 0 |
Dioxooctadecadienoic acid is an octadecadienoic acid. | CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C.Cl | 0 |
Cotarninium is a member of isoquinolines. | C1=C(C=C(C=C1Cl)Cl)Cl | 0 |
3-(3,4-dihydroxyphenyl)lactic acid is a 2-hydroxy monocarboxylic acid and a member of catechols. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate. | C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl | 0 |
4-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is an acyl chloride and a member of monochlorobenzenes. It is functionally related to a 4-chlorobenzoic acid. | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C | 0 |
Chloropanaxydiol is an organochlorine compound and an alcohol. | C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O | 0 |
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols. | C1=CC2=NC3=C(NN=C3N=C2C=C1)N | 0 |
5-Methoxyisatin is a member of indoles. It has a role as an anticoronaviral agent. | COC(=O)C(CC1=CN=CN1)N | 0 |
1,4-dinitrobenzene is a dinitrobenzene carrying nitro groups at positions 1 and 4. | C1=CC=C(C=C1)CSC2=NC(=NC3=C2NC=N3)N | 0 |
Tetraphosphorus decaoxide is a phosphorus oxide. | CCOC(=O)NC1=NC2=CC=CC=C2N1 | 0 |
3-Hydroxylidocaine is an amino acid amide. | CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F | 0 |
5-Nonadecyl-1,3-benzenediol is a member of resorcinols. | CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O | 0 |
3-hydroxytetradecanoic acid is a 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxy fatty acid, a long-chain fatty acid and a 3-hydroxy monocarboxylic acid. It is functionally related to a tetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoate. | CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC | 0 |
Piperazine phosphate is an organoammonium phosphate and a piperazinium salt. | CC(=O)OCCNC(=O)C1=CN=CC=C1 | 0 |
Tramazoline hydrochloride is a member of tetralins. | C1=CC(=CC=C1C2=C(C=C(C=C2)O)Cl)O | 0 |
4-chloro-2-methylphenol is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It is functionally related to an o-cresol. | CC(C(C)(C)C)OP(=O)(C)F | 0 |
Leonurine is a trihydroxybenzoic acid. | C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N | 0 |
Stephanthrine 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-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound. | COC(=O)C1=NN=C(O1)NCCC=C | 0 |
Cyclohexylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It is functionally related to a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate. | C1CN(CCN1C(=O)CCBr)C(=O)CCBr | 0 |
2-hydroxy-2-phenylacetic acid (1,2,2,6-tetramethyl-4-piperidinyl) ester is a member of piperidines. | C1CCN(CC1)CCC(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Anilazine is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes. | CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O | 0 |
Dihydroorotic acid is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It is functionally related to an orotic acid. It is a conjugate acid of a dihydroorotate. | CC1=NC=CC2=CC=CC=C12 | 0 |
3,4-dihydrocoumarin is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It is functionally related to a coumarin. | CC(=O)C1(CCCCC1)OC(=O)C | 0 |
3-(4-hydroxy-3,5-diiodophenyl)lactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It is functionally related to a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate. | C1CC(=O)CC1C2CCC3=C(C2)C=CC(=C3)O | 0 |
Hydracarbazine is a heteroarene and an aromatic amide. | C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41 | 0 |
Flurotyl is an ether. | C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-] | 0 |
Carbutamide is a sulfonamide and a member of benzenes. | C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C | 0 |
Tetrapropylammonium is a quarternary ammonium cation with four propyl substituents around the central nitrogen. | C1N2CN(CN1CN(C2)N=O)N=O | 0 |
5,5-Dimethylhydantoin is an imidazolidine-2,4-dione. | C1=C(N=CC(=N1)C(C(C(CO)O)O)O)CC(C(CO)O)O | 0 |
Triethyl citrate is a carbonyl compound. | [S-2].[S-2].[S-2].[Fe+3].[Fe+3] | 0 |
Semustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas. | CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 | 0 |
Pipradrol is a diarylmethane. | C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl | 0 |
Glycyl-Serine is a dipeptide. | CCOC(=O)CC(C)C(=O)OCC | 0 |
Dialifor is a member of isoindoles. | CCOC(=O)C1=CC(=C(C(=C1)O)O)O | 0 |
3-ethylmalic acid is the 2-hydroxy-3-ethyl derivative of succinic acid. It is functionally related to a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-). | C1=CC=CC=CC=CC=CC=CC=CC=CC=C1 | 0 |
2,6-difluorobenzenesulfonamide is a sulfonamide. It is functionally related to a 1,3-difluorobenzene. | C(CCC(=O)N)CC(CCS)S | 0 |
Lumazine is a 2,4-dihydroxypteridine. | C(C(=O)COP(=O)(O)O)O | 0 |
Salicyluric acid is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has a role as a uremic toxin and a human xenobiotic metabolite. It is a N-acylglycine and a secondary carboxamide. It is functionally related to a glycine. It is a conjugate acid of a salicylurate. | CC(=O)C(COP(=O)(O)O)O | 0 |
Calcium formate is an organic molecular entity. | C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O | 0 |
Dotriacontane is a long-chain alkane. | CC1=CC2=C(C=C1C)N=CN2 | 0 |
Methionine sulfoximine is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid. | C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl | 0 |
3,3'-Thiobispropanoic acid is a dicarboxylic acid. | C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)O)N | 0 |
4-quinolone-3-carboxaldehyde is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde. | CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C | 0 |
Isophosphamide mustard is a phosphorodiamide. | CC(C)NCC(COC1=CC=CC=C1CC=C)O | 0 |
Bucetin is an organic molecular entity. | C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O | 0 |
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene. | CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O | 0 |
P-mercuribenzoic acid is a mercuribenzoic acid. It is functionally related to a benzoic acid. It is a conjugate acid of a p-mercuribenzoate. | C1=CC=C(C=C1)C2=CC(=C(C(=C2)Cl)O)Cl | 0 |
2-(3,4-dihydroxyphenyl)acetamide is a member of acetamides. | CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2 | 0 |
9-Methylnonadecane is an alkane. | CC1=C(N=CN1)CSCCNC(=NC)NC#N | 0 |