description
stringlengths 21
773
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Tinoridine is a thienopyridine. | CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N | 1 |
2,3-diphenylpyrazine is a member of pyrazines. | C1=CC=C(C=C1)C2=NC=CN=C2C3=CC=CC=C3 | 1 |
P-Hydroxyprimidone is a member of phenols. | CCC1(C(=O)NCNC1=O)C2=CC=C(C=C2)O | 1 |
Benzododecinium chloride is the organic chloride salt of benzododecinium. It has antiseptic and disinfectant properties, and used as a preservative in eye drop formulations. It has a role as an antiseptic drug, a disinfectant, an antifouling biocide and a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a benzododecinium. | CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] | 1 |
Phenylmethylglycidic ester is a carboxylic acid and an epoxide. | CCOC(=O)C1C(O1)(C)C2=CC=CC=C2 | 1 |
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester is an alkylbenzene. | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC | 1 |
3,5,5-trimethyl-hexanoic acid is a medium-chain fatty acid. | CC(CC(=O)O)CC(C)(C)C | 1 |
Chrysazin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite. | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O | 1 |
P-Hydroxydiisopropylbenzene is a monoterpenoid. | CC(C)C1=CC=C(C=C1)C(C)(C)O | 1 |
N-acetyl-leucine is a leucine derivative and a N-acetyl-amino acid. | CC(C)CC(C(=O)O)NC(=O)C | 1 |
Phenoxyacetic acid is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It is functionally related to a glycolic acid. It is a conjugate acid of a phenoxyacetate. | C1=CC=C(C=C1)OCC(=O)O | 1 |
1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane is a bisphenol. It is functionally related to a 1,1,1-trichloro-2,2-diphenylethane. | C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O | 1 |
Brassicanal A is a member of indoles. | CSC1=C(C2=CC=CC=C2N1)C=O | 1 |
2-amino-5-chlorobenzoic acid is a member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by amino and chloro groups, respectively. It is an aminobenzoic acid, a member of monochlorobenzenes and a chlorobenzoic acid. | C1=CC(=C(C=C1Cl)C(=O)O)N | 1 |
2,6-di-tert-butyl-4-methylphenol is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant, a food additive, a ferroptosis inhibitor and a geroprotector. It is functionally related to a phenol. | CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 1 |
P-aminophenylarsonous acid is an aminophenylarsonous acid. | C1=CC(=CC=C1N)[As](O)O | 1 |
Metizoline is a member of 1-benzothiophenes. | CC1=C(C2=CC=CC=C2S1)CC3=NCCN3 | 1 |
1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione is a member of triazines. | C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C | 1 |
2-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It is functionally related to a phenol. | C1=CC=C(C(=C1)O)S(=O)(=O)O | 1 |
Octacosan-1-ol is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane. | CCCCCCCCCCCCCCCCCCCCCCCCCCCCO | 1 |
Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate. | C(C(CC(=O)O)C(=O)O)C(=O)O | 1 |
Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite. | C1=CC=C2C(=C1)C=CC(=O)O2 | 1 |
Precocene III is a member of chromenes. It has a role as a member of precocenes. | CCOC1=C(C=C2C=CC(OC2=C1)(C)C)OC | 1 |
Methyl 2,5-dichlorobenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a dichlorobenzene. It is functionally related to a 2,5-dichlorobenzoic acid. | COC(=O)C1=C(C=CC(=C1)Cl)Cl | 1 |
Schinifoline is a member of quinolines. | CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C | 1 |
Bupranolol is an aromatic ether. | CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O | 1 |
2-phenylacetamide is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It is functionally related to a phenylacetic acid. | C1=CC=C(C=C1)CC(=O)N | 1 |
Suplatast tosilate is an anilide. | CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O | 1 |
4,6-dinitro-o-cresol is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It is functionally related to an o-cresol and a 2,4-dinitrophenol. | CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] | 1 |
Batilol is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent. | CCCCCCCCCCCCCCCCCCOCC(CO)O | 1 |
Pentachlorophenol is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It is functionally related to a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate. | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O | 1 |
Cotinine methonium ion is a member of pyrrolidines and a member of pyridines. | CN1C(CCC1=O)C2=C[N+](=CC=C2)C | 1 |
1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine is a diarylmethane. | C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 1 |
N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide is a member of acetamides. | CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl | 1 |
2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is a hydroxyflavan. | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O | 1 |
Butoctamide is a fatty amide. | CCCCC(CC)CNC(=O)CC(C)O | 1 |
1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles. | CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl | 1 |
Salamidacetic acid is a monocarboxylic acid. | C1=CC=C(C(=C1)C(=O)N)OCC(=O)O | 1 |
4-acetylaminofluorene is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes. | CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2 | 1 |
N-Methyldioctylamine is a tertiary amino compound. | CCCCCCCCN(C)CCCCCCCC | 1 |
Homocamfin is a monoterpenoid. | CC1=CC(=O)CC(C1)C(C)C | 1 |
3,5-dibromo-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It is functionally related to a pyruvic acid and a 2,6-dibromophenol. | C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O | 1 |
Repandiol is an epoxide. | C(C1C(O1)C#CC#CC2C(O2)CO)O | 1 |
Acetyleugenol is a member of phenols and a benzoate ester. | CC(=O)OC1=C(C=C(C=C1)CC=C)OC | 1 |
5-phenyldodecane is an alkylbenzene comprising dodecane substituted at position 5 by a phenyl group. | CCCCCCCC(CCCC)C1=CC=CC=C1 | 1 |
2-Propenyl cyclohexanebutanoate is a fatty acid ester. | C=CCOC(=O)CCCC1CCCCC1 | 1 |
Tert-butyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It is functionally related to a benzoic acid. | CC(C)(C)OC(=O)C1=CC=CC=C1 | 1 |
Isobutyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid. | CC(C)COC(=O)C1=CC=CC=C1O | 1 |
Bauerine B is a member of beta-carbolines. | CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl | 1 |
9,10-dihydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one is a member of coumarins. | CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C | 1 |
Oxagrelate is a member of phthalazines. | CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C | 1 |
Arsenobetaine is an organic salt. | C[As+](C)(C)CC(=O)[O-] | 1 |
Pyrrolnitrin is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an alkaloid. | C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl | 1 |
3-(4-Hydroxyphenyl)prop-2-enal is a member of cinnamaldehydes. | C1=CC(=CC=C1C=CC=O)O | 1 |
Propofol is a phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has a role as an intravenous anaesthetic, a sedative, a radical scavenger, an antiemetic and an anticonvulsant. | CC(C)C1=C(C(=CC=C1)C(C)C)O | 1 |
Acetal R is a member of benzenes. | CCCOC(C)OCCC1=CC=CC=C1 | 1 |
2,2':5',3''-terthiophene is a terthiophene. | C1=CSC(=C1)C2=CC=C(S2)C3=CSC=C3 | 1 |
5-oxo-2,5-dihydro-2-furylacetic acid is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate. | C1=CC(=O)OC1CC(=O)O | 1 |
5-Nitro-2-propoxyaniline is a C-nitro compound and an aromatic ether. | CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N | 1 |
Menthofuran is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid. | CC1CCC2=C(C1)OC=C2C | 1 |
4-amino-5-aminomethyl-2-methylpyrimidine is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine. | CC1=NC=C(C(=N1)N)CN | 1 |
3',5'-Dihydroxyacetophenone is an aromatic ketone. | CC(=O)C1=CC(=CC(=C1)O)O | 1 |
Nonadecan-10-ol is a secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It is a nonadecanol and a secondary fatty alcohol. | CCCCCCCCCC(CCCCCCCCC)O | 1 |
Uracil-6-ylacetic acid is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It is functionally related to a uracil and an acetic acid. | C1=C(NC(=O)NC1=O)CC(=O)O | 1 |
2-Butyl-4-methylphenol is a hydroxytoluene. | CCCCC1=C(C=CC(=C1)C)O | 1 |
3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group. | CC(=O)C1=CC2=CC=CC=C2OC1=O | 1 |
Maprotiline hydrochloride is a member of anthracenes. | CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.Cl | 1 |
Sulfachloropyridazine is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound. | C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl | 1 |
Diphosphate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-). | OP(=O)(O)OP(=O)(O)[O-] | 1 |
N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide is a member of benzamides. | CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC | 1 |
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol is a member of oxolanes. | CC1CCC2(O1)C(CCCC2(C)O)(C)C | 1 |
5-hydroxykynurenamine is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a hydroxykynurenamine and a primary amino compound. It is a conjugate base of a 5-hydroxykynurenaminium(1+). | C1=CC(=C(C=C1O)C(=O)CCN)N | 1 |
N'-(3-hydroxyphenyl)-N,N-dimethylformamidine is a member of phenols and a member of formamidines. It is functionally related to a formamidine. | CN(C)C=NC1=CC(=CC=C1)O | 1 |
Laureth-5 is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a hydroxypolyether, a pentaethylene glycol and a primary alcohol. | CCCCCCCCCCCCOCCOCCOCCOCCOCCO | 1 |
N-trimethylsilylimidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound. | C[Si](C)(C)N1C=CN=C1 | 1 |
Methyl 3-amino-4-methylthiophene-2-carboxylate is a thiophenecarboxylic acid. | CC1=CSC(=C1N)C(=O)OC | 1 |
3,6-Dibromocarbazole is a member of biphenyls and a member of bromobenzenes. | C1=CC2=C(C=C1Br)C3=C(N2)C=CC(=C3)Br | 1 |
3,4-dimethoxyphenylethylamine is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine. | COC1=C(C=C(C=C1)CCN)OC | 1 |
Nicametate is an aromatic carboxylic acid and a member of pyridines. | CCN(CC)CCOC(=O)C1=CN=CC=C1 | 1 |
5-fluoroanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It is functionally related to an anthranilic acid. | C1=CC(=C(C=C1F)C(=O)O)N | 1 |
Chromone-3-carboxylic acid is a member of chromones. | C1=CC=C2C(=C1)C(=O)C(=CO2)C(=O)O | 1 |
Trichloroacetate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It is functionally related to an acetate. It is a conjugate base of a trichloroacetic acid. | C(=O)(C(Cl)(Cl)Cl)[O-] | 1 |
4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester is a pyrazolopyridine. | CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC | 1 |
Convoline is a methoxybenzoic acid. | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3O)OC | 1 |
Murrayanine is a member of carbazoles. It has a role as a metabolite. | COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O | 1 |
Prothoate is an organic thiophosphate. | CCOP(=S)(OCC)SCC(=O)NC(C)C | 1 |
1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is a secondary alcohol, an aromatic alcohol and an olefinic compound. | C=CCC(C1=CC=CC=C1)O | 1 |
3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is an oxo steroid. | CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O | 1 |
Cetamolol is an aromatic ether. | CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O | 1 |
Aristolactam AII is an alkaloid. | COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O | 1 |
2-(4-chlorphenoxy)-ethanol is an aromatic ether. | C1=CC(=CC=C1OCCO)Cl | 1 |
Triamiphos is a member of benzenes. | CN(C)P(=O)(N1C(=NC(=N1)C2=CC=CC=C2)N)N(C)C | 1 |
2-Oxoticlopidine is a member of piperidines. | C1CN(CC2=CC(=O)SC21)CC3=CC=CC=C3Cl | 1 |
Adrenalone is an aromatic ketone. | CNCC(=O)C1=CC(=C(C=C1)O)O | 1 |
Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester. | CCOC(=O)C1=CN=C(NC1=O)N | 1 |
Pimprinine is a member of indoles. | CC1=NC=C(O1)C2=CNC3=CC=CC=C32 | 1 |
Sphondin is a furanocoumarin. | COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2 | 1 |
4-Methylphenyl 3-methylbutanoate is a member of phenols and a benzoate ester. | CC1=CC=C(C=C1)OC(=O)CC(C)C | 1 |
Peperinic acid is a member of benzofurans. | CC1CCC2=C(C(=O)OC2(C1)O)C | 1 |
Dubamine is a member of quinolines. | C1OC2=C(O1)C=C(C=C2)C3=NC4=CC=CC=C4C=C3 | 1 |