description
stringlengths 21
773
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
2-(Methylthio)nicotinic acid is an aromatic carboxylic acid and a member of pyridines. | CSC1=C(C=CC=N1)C(=O)O | 1 |
Flavan is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2. | C1CC2=CC=CC=C2OC1C3=CC=CC=C3 | 1 |
Profenamine hydrochloride is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has a role as an adrenergic antagonist, a histamine antagonist, an antiparkinson drug and a muscarinic antagonist. It contains a profenamine. | CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31.Cl | 1 |
4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene. | CC1=CC(=CC(=C1O)C)C#N | 1 |
7,8-diaminononanoic acid is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It is functionally related to a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate. | C1=CC=C(C(=C1)NN)Cl.Cl | 0 |
Carbamorph is a morpholine fungicide. | C(CS(=O)(=O)O)C(C(=O)O)N | 0 |
4-Vinylsyringol is a member of phenols and a member of methoxybenzenes. | COC1=C(C=C(C=C1)C=CC(=O)O)O | 0 |
3-hydroxy-4-methylanthranilic acid is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It is functionally related to an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate. | CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N | 0 |
2,6-Dimethoxyacetophenone is an aromatic ketone. | C1=CC(=CC=C1CCN=CC2=CC(=C(C=C2)O)O)O | 0 |
PENTYL BENZOATE is a benzoate ester. | C1C2=C(C=C(C=C2)N)C(=O)O1 | 0 |
(+/-)-Dihydromethysticin is an aromatic ether and a member of 2-pyranones. | CC1(OC2=CC=CC=C2C(=O)O1)OC3=CC=CC=C3OC | 0 |
Midodrine hydrochloride is a hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It contains a midodrine(1+). | C(CCCCC(=O)O)CCCCC(=O)O | 0 |
Sorbose is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite. | C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br | 0 |
Sterone-ring is a steroid. | C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1 | 0 |
Thiamine(1+) is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+). | C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br | 0 |
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione is a pyrimidine 2'-deoxyribonucleoside. | C1CCC2=C(C1)C(=NC3=CC=C(C=C3)Br)OC2=O | 0 |
4-methyl-5-(2-phosphonooxyethyl)thiazole is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-). | CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl | 0 |
[3-Hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is a pyrimidine 2'-deoxyribonucleoside monophosphate. | CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC | 0 |
2-(4,5-dihydro-1H-imidazol-2-yl)quinoline is a member of quinolines. | CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C | 0 |
Bromindione is a member of indanones and a cyclic ketone. | CCC(=O)C1=C(C=C(C=C1O)O)O | 0 |
Pyrovalerone is an aromatic ketone. | C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O | 0 |
3,6,9,12,15,18-Hexaoxadotriacontan-1-ol is a poly(ethylene glycol). | CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br | 0 |
Chloranocryl is an anilide. | C1=CC=C2C(=C1)C=CC=C2OCC(CC(=NO)N)O | 0 |
4-chloroacetanilide is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes. | C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO | 0 |
2-amino-2-(2-chlorophenyl)-1-cyclohexanone is an organochlorine compound. | CCCCCCCCC=CCCCCCCCCCC(=O)OC | 0 |
3-Methylbutyl 3-oxobutanoate is an oxo carboxylic acid. | C(C(CO)OP(=O)([O-])[O-])O.[Ca+2] | 0 |
Dodecyl hydrogen sulfate is an alkyl sulfate. It is a conjugate acid of a dodecyl sulfate. | CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl | 0 |
3,5,6-trichloro-2-pyridinol is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one. | CC1=COC2=C(C1=O)C3CCC(C2)N3C | 0 |
2,6-di-tert-butyl-4-methoxyphenol is a member of phenols and a member of methoxybenzenes. | C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F | 0 |
Aspergillic acid is a member of pyrazines. | CCC(C)SP(=O)(OCC)SC(C)CC | 0 |
(S)-Spinacine is an alpha-amino acid. | CCC1=CN(C(=O)NC1=O)C2C(C(CO2)O)CO | 0 |
Methylsulfonal is a dithioketal. | C[N+](C)(C)CCCl.[Cl-] | 0 |
Linsidomine is a member of morpholines. | CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C | 0 |
5-heptadecylresorcinol is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite. | CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O | 0 |
2 -(Butylamido)-4-hydroxybutanoic acid is a N-acyl-amino acid. | C1C(NC2=CC=CC=C21)C(=O)O | 0 |
Cromakalim is a 1-benzopyran. | C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)N | 0 |
Pivhydrazine is a member of benzenes. | CCCC[Sn](CCCC)(CCCC)Cl | 0 |
2-hydroxy-3-phosphonooxybut-3-enoic acid is a carboxyalkyl phosphate. | CC(C)OC(=O)C1=CC=CC=C1C(=O)O | 0 |
(4-bromophenylsulfanyl)pyruvic acid is a 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. It is a 2-oxo monocarboxylic acid, an aryl sulfide and an organobromine compound. It is functionally related to a pyruvic acid and a bromobenzene. It is a conjugate acid of a (4-bromophenylsulfanyl)pyruvate. | CC(=O)NC1=CC=CC=C1C(=O)N | 0 |
3-hydroxy-3-methyl-2-oxopentanoic acid is a 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, an oxo fatty acid, a hydroxy fatty acid and a tertiary alpha-hydroxy ketone. It is functionally related to a valeric acid. It is a conjugate acid of a 3-hydroxy-3-methyl-2-oxopentanoate. | CCCOC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C | 0 |
3-Hexenyl 2-methylbutyrate is a fatty acid ester. | CCCCCCCCCC(CCCCCCC)O | 0 |
2-(2-aminoethyl)phenol is a primary amine. | CC1CCC(=C(C1=O)O)C(C)C | 0 |
U 0521 is a member of acetophenones. | C1=C(C=C(C=C1F)S(=O)(=O)N)F | 0 |
1,1-Dichloro-2,2-diphenylethane is a diarylmethane. | C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O | 0 |
Benzylphosphonic acid is a member of benzenes. | C(C(C(=O)O)F)NC(=O)N | 0 |
2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes. | CN1C=CC2=CC(=C(C=C21)O)O | 0 |
Norgestrel is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-oxo-Delta(4) steroid. | CC(=O)NC1=CC2=C(C=C1)C(=O)CC2 | 0 |
Calcium oxalate is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-). | CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C | 0 |
(R)-Athanagrandione is an aromatic ketone. | CC(CCC=C(C)C)CC(=O)OC | 0 |
Octacosanoic acid methyl ester is a fatty acid methyl ester. | CCCCCCCCCCCCCC(=O)C | 0 |
Pyridate is a member of pyridazines. | C1CC(C2C1O2)OC3CCC4C3O4 | 0 |
3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. | C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2 | 0 |
2,2'-Bisphenol F is a diarylmethane. | C[N+](C)(C)C1=CC=C(C=C1)[N+]#N | 0 |
Metipranolol is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound. | OP(=O)([O-])[O-].[Na+].[Na+] | 0 |
Dimetofrine is a member of phenols and a member of methoxybenzenes. | CN(C1CCCCC1)C2CCCCC2 | 0 |
2-methyl-3-phenyloxirane-2-carboxylic acid is an epoxide and a carboxylic acid. | C=CCOC(=O)COC1=CC=CC=C1 | 0 |
2-Nonadecanone is a ketone. | C1=CC=C2C(=C1)C=COC2=O | 0 |
Phenylcarbamic acid is an amino acid. It is functionally related to a carbamic acid. | C1CN(CCN1CCO)CCS(=O)(=O)O | 0 |
Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a phloretate. | C1=CC(=C(C(=C1CCN)O)O)O | 0 |
Beclamide is a member of benzenes. | C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] | 0 |
Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It is functionally related to a citronellal. | CCCCCCCCCCCCCC=CC(=O)N | 0 |
Phenylalanyl-Alanine is a dipeptide. | C(C(C(=O)O)N)SS(=O)(=O)O | 0 |
4-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has a role as a hapten. It is functionally related to a benzenesulfonate. | C[S+](C)CCC(=O)[O-] | 0 |
APHE-2 is a member of isoquinolines. | C1=CC(=CC(=C1)O)C(C(=O)O)O | 0 |
MS-444 is a naphthofuran. | C(CCC(=O)O)CC(=O)C(=O)O | 0 |
Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite. | C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-] | 0 |
Trinexapac-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It is functionally related to a trinexapac. | CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N | 0 |
Cyometrinil is a nitrile. | CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2 | 0 |
3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol is a monoterpenoid. | C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)N)N | 0 |
Benzenesulfinic acid is an organosulfinic acid. It is a conjugate acid of a benzenesulfinate. | CCCCCCCCCCCCCCC(=O)OC | 0 |
Naphthalene-1,2,3,4-tetrone is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It has a role as a geroprotector. It is a member of tetralins and an aromatic ketone. | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C | 0 |
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione is an oxopurine. | C1=CC(=CC(=C1)C#N)C#N | 0 |
N-(4-methoxyphenyl)carbamic acid propan-2-yl ester is a carbamate ester. | CC1=NCCC2=C1NC3=C2C=CC(=C3)O | 0 |
1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene is a member of tetralins and an epoxide. It has a role as a mouse metabolite. | CCCCCCCCCCCCCCCCS(=O)(=O)F | 0 |
O-butanoylcarnitine is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It is functionally related to a butyric acid. | CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | 0 |
Anthra[1,9-cd]pyrazol-6(2H)-one is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor, a geroprotector and an antineoplastic agent. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone. | CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2 | 0 |
1,4-naphthoquinone is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene. | COC1(COC2=CC=CC=C2O1)C3=NCCN3 | 0 |
Menadione sulfonic acid is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It is functionally related to a menadione. It is a conjugate acid of a menadione sulfonate. | CCCCNC1=NC=NC2=C1C=NN2 | 0 |
CAY10616 is a stilbenoid. | C1=CNC(=O)C(=C1)OC(=O)NC2=CC=C(C=C2)F | 0 |
2-ethyl-dodecanoic acid is a medium-chain fatty acid. | COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 | 0 |
2-(4-Morpholinyl)benzothiazole is a member of benzothiazoles. | C1=CC=C(C=C1)N=NC2=CC=CC=C2 | 0 |
Ditalimfos is a member of isoindoles and a phthalimide fungicide. | CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C | 0 |
(benzyloxy)acetic acid is a monocarboxylic acid that is benzyl alcohol in which the hydroxy group is replaced by a carboxymethoxy group. It is a monocarboxylic acid, an ether and a member of benzenes. It is functionally related to a benzyl alcohol and a glycolic acid. | C1=CC2=C(C(=C1)O)N=C(C=C2)C(=O)O | 0 |
2-phenylethynesulfonamide is a member of benzenes. | CCCC(CC1=CC=CC=C1)O | 0 |
Mono-isopropyl-disopyramide is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid. | CCC(C)CCCCCCCCCCC(=O)OC | 0 |
Monopentyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It is functionally related to a pentan-1-ol. | C1=CC(=C(C=C1N)N)[N+](=O)[O-] | 0 |
2-chloro-1,4-phenylenediamine sulfate is an arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid. It has a role as a dye. It contains a 2-chloro-1,4-phenylenediaminium. | CC(C)CCCCCCCCCCCCC(=O)OC | 0 |
Nifuroxime is a C-nitro compound, a member of furans and an aldoxime. | C1=CC(=C(C=C1N)N)Cl | 0 |
6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline is a member of isoquinolines. | CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-] | 0 |
Benzyl sulfate is a member of benzenes. | C1=CC2=C(C=CN2)C=C1C(=O)O | 0 |
Aristolindiquinone is a hydroxy-1,4-naphthoquinone. | CSCCC(C(=O)NC(CC(=O)N)C(=O)O)N | 0 |
Razoxane is a N-alkylpiperazine. | C1=CC=C2C(=C1)C(=CN2)N | 0 |
Cyclohexyl 3-methylbutanoate is a fatty acid ester. | COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2 | 0 |
2-[(3-carboxy-1-oxopropyl)amino]benzoic acid is an amidobenzoic acid. | CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(C=C1)Cl | 0 |
Methyl 3,4-dihydroxybenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid. | C1=CC=C2C(=C1)C=CC(=C2O)N=NC(=O)N | 0 |
Furfuryl isovalerate is a fatty acid ester. | CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 | 0 |
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione is an oxopurine. | CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O | 0 |
3-(11-dibenzo[1,2-a:1',2'-e][7]annulenylidene)-N-methyl-1-propanamine is an organic tricyclic compound. | CN(C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O | 0 |
Acesulfame is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound. | CC1(C(CCC(O1)(C)C=C)O)C | 0 |
4-Ethylresorcinol is a member of resorcinols. | C1=CC2=C(C=CC(=C2)C(=O)O)C=C1C(=O)O | 0 |