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2-[2-methoxy-4-(methylthio)phenyl]-3H-imidazo[4,5-c]pyridine is a member of imidazoles. | COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC | 0 |
2-Methylpropyl 2-aminobenzoate is a benzoate ester. | C1=CC(=CC=C1CC#N)OC(F)(F)F | 0 |
Dihydroeugenol is a member of methoxybenzenes and a member of phenols. | C1=CC(=C(C=C1C(F)(F)F)Cl)N | 0 |
3-(3-methoxyphenyl)-2-oxopropanoic acid is a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. | CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 | 0 |
2-hydroxy-3,4,5-trimethoxybenzoic acid is a methoxybenzoic acid. | C1=CC=C(C(=C1)C2=CC(=O)C3=CC=CC=C3O2)O | 0 |
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine. | C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N | 0 |
Pachybasin is an anthraquinone. | C(C(=O)O)N(CC(=O)O)CP(=O)(O)O | 0 |
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone is a gamma-lactone. | CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC | 0 |
3-tert-butyladipic acid is a medium-chain fatty acid. | CC(C)CCOC(=O)C=C(C)C | 0 |
2-Amino-1,3,4-octadecanetriol is an amino alcohol. | C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)O | 0 |
N-hexadecanoylglycine is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It is functionally related to a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate. | C1=CC=C(C=C1)C2=C(C(=CC(=C2)Cl)Cl)O | 0 |
2-hydroxy-1,4-benzoquinone is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate. | CCC(=O)C1=CC=C(C=C1)C | 0 |
Selenohomocystine is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid. | CN1C2=C(C(=O)N(C1=O)C)N=CN=N2 | 0 |
Sodium chromate is an inorganic sodium salt consisting of sodium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent, an oxidising agent, a poison and a diagnostic agent. It contains a chromate(2-). | C1C(CN(C1C(=O)O)C(=O)CN)O | 0 |
Sodium dithionite is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-). | CC(CC(C(=O)O)N)C(F)(F)F | 0 |
Calcium sulfate is a calcium salt and an inorganic calcium salt. | CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 | 0 |
Disodium hydrogenarsenate is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-). | C1=CC=C2C(=C1)N=CC(=N2)C(C(C(CO)O)O)O | 0 |
Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It is functionally related to a (3,4-dihydroxyphenyl)acetic acid. | CC(=O)NC1=CC=C(C=C1)OC(C)(C)C | 0 |
3,3',5,5'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is a tetrachlorobiphenyl and a dichlorobenzene. | C1(=NC(=NC(=N1)N)N)N | 0 |
Cembrane is a 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12. | COC1=CC(=C(C=C1)N)C(=O)O | 0 |
6-Amino-1,2,3,4-tetrahydronaphthalen-1-one is a member of tetralins. | CC(C)C1=CC=C(C=C1)NC(=O)NC | 0 |
Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC | 0 |
7,8-dihydro-7,8-dihydroxykynurenic acid is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. It is functionally related to a kynurenic acid. It is a conjugate acid of a 7,8-dihydro-7,8-dihydroxykynurenate. | C(=O)(C(F)(F)F)[O-] | 0 |
Cyprofuram is a tertiary amino compound. | C1=CC(=C(C=C1C(=O)O)Br)O | 0 |
2-oxooctadecanoic acid is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It is functionally related to an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate. | CC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-] | 0 |
Ethyl-N-ethylanthranilic acid is a benzoate ester. | C1=CC=C2C(=C1)N(C(=O)C(O2)O)O | 0 |
4-Acetyl-1,4-dimethyl-1-cyclohexene is a ketone. | CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC | 0 |
6-methyl-2-heptanyl acetate is the acetate ester of 6-methylheptan-2-ol. It has a role as a metabolite. | CCCCCC(=O)C(=O)CCCCC | 0 |
Homobaldrinal is a fatty acid ester. | CCC(=C(C1=CC=CC=C1)C2=CC=CC=C2)CN.Cl | 0 |
Piroctone is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug. | COC1=CC=C(C=C1)C(=O)CCN2CCOCC2 | 0 |
N1-(2-cyanoethyl)-3-amino-4-chlorobenzene-1-sulfonamide is a sulfonamide and a member of benzenes. | C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-] | 0 |
N'-(2,4-dimethylphenyl)-N-methylformamidine is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines. | C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O | 0 |
Butyl undecylenate is a fatty acid ester. | COC1=C(C=C2CNCCC2=C1)OC | 0 |
Octyl phenylacetate is a carboxylic ester. | C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl | 0 |
Gly-Norvaline is a peptide. | CC(C)(C1=CC=C(C=C1)OC)O | 0 |
3-(4-hydroxyphenyl)lactic acid is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate. | C1C(=O)C2=CC=CC=C2N1 | 0 |
Pirbuterol is a member of pyridines. | CCCCCCCCCCCCCCCCCOC(=O)C | 0 |
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine is a N-arylpiperazine. | C1=CC=[N+](C(=C1)C(=O)O)[O-] | 0 |
Piroheptine is a carbotricyclic compound and a N-alkylpyrrolidine. It has a role as an antiparkinson drug and a muscarinic antagonist. It is a conjugate base of a piroheptine(1+). | CC1(C2CCC1C(=C)C2)C | 0 |
Piromidic acid is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine. | C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl | 0 |
Epomediol is a member of oxanes. | O=Cl(=O)(=O)OCl(=O)(=O)=O | 0 |
4-Fluoro-3-phenoxybenzoic acid is an aromatic ether. | C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl | 0 |
4,4'-thiodiphenol is a member of phenols. It derives from a hydride of a diphenyl sulfide. | CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O | 0 |
Lythidathion is an aromatic ether. | C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O | 0 |
3,4,5-trimethylphenyl methylcarbamate is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It is functionally related to a 3,4,5-trimethylphenol. | COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2 | 0 |
2-Chlorobenzylidenemalononitrile is an organochlorine compound. | CC1=C(C(=CC=C1)C)NC2=NCCCS2 | 0 |
Glyclopyramide is a sulfonamide. | CSC(=O)C1=C2C(=CC=C1)N=NS2 | 0 |
Alanyl-Isoleucine is a dipeptide. | C1=CC=C(C=C1)[As](O)O | 0 |
Acetic acid 1-azabicyclo[2.2.2]octan-3-yl ester is a member of quinuclidines. | CCCCCCC(CCCCC)C1=CC=CC=C1 | 0 |
Divanadium pentaoxide is a vanadium oxide. | CCC(=O)OC(C)C1=CC=CC=C1 | 0 |
2-Chloro-4-methylphenol is a hydroxytoluene. | C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2 | 0 |
6-methoxyquinoline is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether. | CCOC(=O)C1=CC=C(C=C1)O | 0 |
1-monolauroylglycerol is a 1-monoglyceride with dodecanoyl (lauroyl) as the acyl group. It is a 1-monoglyceride and a dodecanoate ester. | C1OC2=C(O1)C=C(C=C2)C=O | 0 |
1,3-Diphenylethylurea is a member of benzenes. | CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N | 0 |
N,n,n',n'-Tetrakis(2-hydroxyethyl)adipamide is a fatty amide. | C1=CC=C(C(=C1)CC(=O)O)[N+](=O)[O-] | 0 |
2-Ethyl-5-methylphenol is a hydroxytoluene. | CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC | 0 |
4-Hydroxyazobenzene is a member of azobenzenes. | CC(C)CCN=CC1=CC=CO1 | 0 |
Harmalan is a harmala alkaloid. | C1=CN(C(=C(C1=O)O)C2=C(C(=O)C=CN2O)O)O | 0 |
Umbelliferone sulfate is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It is functionally related to an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-). | CC1=C(C(CCC1)(C)C)C=O | 0 |
6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione is a quinolone. | C1=CC2=C(C=CC(=C2)Br)C=C1O | 0 |
3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester is a benzoate ester. | CC(=O)N(CCCC1=CC=CC=C1)OCC2=CC=CC=C2 | 0 |
Famphur is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It is functionally related to a 4-hydroxy-N,N-dimethylbenzenesulfonamide. | CCC1=CC(=C(C=C1)OC)OC | 0 |
Pyridoxamine hydrochloride is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydrochloride and a vitamin B6. It contains a pyridoxaminium(1+). | CCOC1=CC=C(C=C1)NC(=O)C | 0 |
2-oxo-1,2-dihydroquinoline-4-carboxylic acid is a quinolinemonocarboxylic acid. It is a conjugate acid of a 2-oxo-1,2-dihydroquinoline-4-carboxylate. | C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3 | 0 |
Clortermine is a member of amphetamines. | COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O | 0 |
Mansonone C is a sesquiterpenoid and a member of 1,2-naphthoquinones. | CN(C(=O)C(F)(F)F)[Si](C)(C)C | 0 |
1,6,7-Trimethylnaphthalene is a member of naphthalenes. | C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N | 0 |
PD158780 is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a secondary amino compound, a member of bromobenzenes, a diamine and an aromatic amine. | CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one is a 2-acylphloroglucinol. | CC(C)OP(=O)(OC(C)C)F | 0 |
Cimetidine S-oxide is a sulfoxide. It is functionally related to a cimetidine. | CCCCCCCCCC(=O)OC(CO)CO | 0 |
P-menth-4(8)-en-3-one is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone. | CCC(=O)C1=CC2=C(C=C1)OCO2 | 0 |
Caldopentamine is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+). | C1=NC2=NC(=NC(=C2N1)N)F | 0 |
1-methylhistidine is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion. | C1=CC=C(C=C1)OP(=O)(O)O | 0 |
Dicyanoaurate(1-) is a gold coordination entity. | CCOC1=CC(=CC(=C1)OCCN2CCOCC2)OCC | 0 |
Cumene hydroperoxide is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene. | C12=C(NC(=O)C(=O)N1)NC(=O)NC2=O | 0 |
Chlorfenson is an arenesulfonic acid. | C1=CC=C2C(=C1)C(=CN2)CC#N | 0 |
9-oxo capric acid is a medium-chain fatty acid. | C1=CC(=CC=C1C=O)C(=O)O | 0 |
5-(6-amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol is a purine 2'-deoxyribonucleoside. | C1=CC2=C(C=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O | 0 |
6-chloro-1,3,5-triazine-2,4-diamine is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 1,3,5-triazine-2,4-diamine and a 2-chloro-1,3,5-triazine. | CC1=C(C(=O)OC2=C1C=CC(=C2)OC)Cl | 0 |
6-(Pentylthio)-1H-purine is a thiopurine. | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O | 0 |
Acamprosate is an organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has a role as a neurotransmitter agent, an environmental contaminant and a xenobiotic. It is an organosulfonic acid and a member of acetamides. | CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I | 0 |
8-Hydroxy-7-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite. | CCC(C)CCCCC(C)CCCC(C)CCCC(C)C | 0 |
Nitraminoacetic acid is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid. | CC1=C(C(=C(C=C1)C)CC(=O)C=C)C | 0 |
Octicizer is an aryl phosphate. | CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
Amylmetacresol 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 is functionally related to a m-cresol. | C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)F | 0 |
1-chloro-2,2-bis(4-chlorophenyl)ethane is a member of monochlorobenzenes and a chlorophenylethane. | CCCCCCCCCCCCCCCCCCCCCCCO | 0 |
2,3-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 2 and 3. | CC1=CC(=NO1)NC(=O)CSCC(=O)O | 0 |
Ubiquinone-0 is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite. | C1CN1P(=O)(N2CC2)N3CC3 | 0 |
2-Methyl-4-quinolinol is a member of quinolines. | CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br | 0 |
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether. | CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1 | 0 |
Miloxacin is a member of quinolines. | CCCCCCCCOC(=O)C(C)C | 0 |
Carbachol 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. | CC1=CC(=C(C=C1)OC)C | 0 |
Cyclobarbital is a member of barbiturates. | COC1=C(C(=C(C2=C1C3=CC=CC=C3O2)OC)O)OC | 0 |
4-(phenylazo)aniline is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It has a role as a dye and an allergen. It is a primary arylamine and a member of azobenzenes. It is functionally related to an azobenzene. | C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN | 0 |
Enflurane 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 is functionally related to a methoxyethane. | CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O | 0 |
5-bromo-4-chloro-3-indolyl acetate is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It is functionally related to an indoxyl. | C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=C(C=C3)O | 0 |
Phenelzine sulfate is an organic molecular entity. | CC1=CC(=O)C2=C(N1)C=CC(=C2)F | 0 |
4-Methoxybenzyl formate is a carboxylic ester. It is functionally related to a benzyl alcohol. | C1=CC=C2C(=C1)C(=CN2)C(=O)O | 0 |
Evoxanthidine is a member of acridines. It is functionally related to an acridone. | C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4 | 0 |
4-Hydroxy-alprenolol is a member of phenols and an aromatic ether. | CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC | 0 |