description stringlengths 21 773 | canonical_smiles stringlengths 19 42 | labels int64 0 1 |
|---|---|---|
4-Methylene-2-oxoglutarate is an oxo carboxylic acid. | CCOC1=C(C=CC(=C1)C(CO)O)O | 0 |
N-methyl-4-pyridone-3-carboxamide is a member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has a role as a mouse metabolite. It is a pyridinecarboxamide, a member of methylpyridines and a member of 4-pyridones. | C1=CC=C(C(=C1)C(=O)O)NC=O | 0 |
Phomalone is an aromatic ketone. | COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 | 0 |
Chlorproethazine is a member of phenothiazines. | C(CC(C(=O)O)N)C(CN)O | 0 |
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide is a member of acetamides. | CC1=CC(=C(C=C1)NC=O)C | 0 |
3-(1-piperidinyl)-1-(4-propan-2-yloxyphenyl)-1-propanone is an aromatic ketone. | COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O | 0 |
Dichlorophenarsine is a substituted aniline. | CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O | 0 |
Naphthalene-1-sulfonic acid is a naphthalenesulfonic acid. | COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N | 0 |
5-Oxooctadecanoic acid is a long-chain fatty acid. | CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14 | 0 |
1-Hexacosene is a hydrocarbon. | C1=CC=C(C=C1)S(=O)C2=CC=CC=C2 | 0 |
4,5-Dimethyl-2-(1-methylethyl)oxazole is an oxazole. | CCOP(=O)(N=C1SCCS1)OCC | 0 |
Cincreasin is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is a benzoxazole and an organobromine compound. | C1CCCCCC(=O)NCCCCC1 | 0 |
Chlorbetamide is a dichlorobenzene. | C1=C(C=C(C=C1O)O)C(C(=O)O)N | 0 |
1,3-diphenylguanidine is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has a role as an allergen. | CN(C)CCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl | 0 |
10-hydroxymyristic acid is a hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 10. It is a hydroxy fatty acid and a long-chain fatty acid. It is functionally related to a tetradecanoic acid. It is a conjugate acid of a 10-hydroxymyristate. | C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-] | 0 |
Carbamazepine-10,11-epoxide is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It is functionally related to a carbamazepine. | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 | 0 |
2-[(2-ethoxyphenoxy)methyl]morpholine is an aromatic ether. | CCCC(C)(COC(=O)N)COC(=O)NC(C)C | 0 |
Xanthurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate. | CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F | 0 |
Metolachlor morpholinone is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl 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 and a delta-lactam. | CC1=CC2C(=C(CCCC2(C)C)C)CC1 | 0 |
Methidathion is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a 5-methoxy-1,3,4-thiadiazol-2(3H)-one. | C1CC(=NC1)C2=CN=CC=C2 | 0 |
Propionylcholine is an acylcholine. | CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 | 0 |
Benomyl is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. | CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C.Cl | 0 |
Tert-butyldimethylsilyl chloride is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. | COC1=CC(=CC(=C1)N)OC | 0 |
Paraoxon-methyl is a C-nitro compound. | CC1=CCC(CC1)(C(C)C)O | 0 |
6-chlorotryptophan is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound. | CC(=O)OC1=CC=C(C=C1)C(=O)O | 0 |
Acetylcholine chloride is the chloride salt of acetylcholine, and a parasympatomimetic drug. It contains an acetylcholine. | CC(CC(=O)O)(C(=O)O)O | 0 |
9H-xanthene is a xanthene. It is a tautomer of a 3H-xanthene and a 4aH-xanthene. | C1=NC2=C(N1)C(=O)NC(=O)N2 | 0 |
Thianthrene is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes. | C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O | 0 |
4-Nitrobiphenyl is a member of biphenyls. | CC(=C)CCOP(=O)(O)OP(=O)(O)O | 0 |
2-acetylnaphthalene is a naphthyl ketone that is naphthalene substituted at position 2 by an acetyl group. | C(C(C(C(=O)O)O)C(=O)O)C(=O)O | 0 |
2-demethylmenaquinone is a naphthoquinone and a member of p-quinones. It has a role as an Escherichia coli metabolite. | C1CC2C(CC1N2)C3=CN=C(C=C3)Cl | 0 |
Tetrathionic acid is a sulfur oxoacid. It is a conjugate acid of a tetrathionate(1-). | C(CC(C(=O)O)N)CP(=O)(O)O | 0 |
Chlorthion is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a chloro group at position 3 and a nitro group at position 4. It is a potent cholinesterase inhibitor and used as an insecticide for the control of a wide range of insects. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is a C-nitro compound, an organic thiophosphate, a member of monochlorobenzenes and an organothiophosphate insecticide. | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3 | 0 |
Chlorazanil is a diamino-1,3,5-triazine. | CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O | 0 |
3,8-dimethyldeca-4,6-diyne-3,8-diol is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol. | CNCCC1=CNC2=C1C=C(C=C2)OC | 0 |
2-Acetyl-6-methylpyridine is an aromatic ketone. | CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O | 0 |
Nonaoxidotrimolybdenum is a molybdenum oxide. | C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl | 0 |
Dodecyl octanoate is a carboxylic ester. | CC1CC(=O)NC2=CC=CC=C2N1 | 0 |
7-methyl-3-nitroimidazo[1,2-a]pyridine is an imidazopyridine. | C1(C(OC(=O)O1)Cl)Cl | 0 |
1,1,1-trichloro-2,2-diphenylethane is an organochlorine compound. It derives from a hydride of a diphenylmethane. | C1CC2=CC(=O)CCC2CC1C3=CC=C(C=C3)O | 0 |
Clopidol is a chloropyridine. | C1=CC(=C(C=C1O)O)CC(C(=O)O)N | 0 |
3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position. | C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43 | 0 |
Koenoline is a member of carbazoles. | CC(C)OP(=O)(C)OC(C)C | 0 |
Murrayafoline A is a member of carbazoles. | CC1(C(=O)NC(=O)O1)C | 0 |
Isoplumbagin is a naphthoquinone. | CNC(=O)CSP(=S)(OC)OC | 0 |
[5-[5-[5-(hydroxymethyl)-2-thiophenyl]-2-furanyl]-2-thiophenyl]methanol is a member of thiophenes. | CC1=NC=C(N1C)[N+](=O)[O-] | 0 |
Cyclo(Tyr-Pro) is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid. | CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2 | 0 |
1-Methoxy-1H-indole-3-carboxaldehyde is a member of indoles. | CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 | 0 |
Phenobutiodil is a monocarboxylic acid. | CC(=O)NCCC1=CC=C(C=C1)O | 0 |
Docosanedioic acid is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane. | C1=CC=C2C(=C1)NC=N2 | 0 |
11-Aminoundecanoic acid is a medium-chain fatty acid. | C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O | 0 |
2,2',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene. | C1=CC=C(C=C1)CC(C(=O)O)O | 0 |
5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a member of benzimidazoles. | CCCCCCCCC(=O)OC(C)C | 0 |
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene is an acetal. | C1=CC=C2C(=C1)NC3=CC=CC=C3S2 | 0 |
4-(Methylthio)canthin-6-one is an organic heterotetracyclic compound and an alkaloid. | C1=CC(=CC=C1C2=CC=C(C=C2)O)O | 0 |
Mabuterol is a member of (trifluoromethyl)benzenes. | CC(=O)NCCC1=CC(=C(C=C1)OC)OC | 0 |
Mafenide is an aromatic amine. | CCCCCCCCC(=O)OCCCCCC | 0 |
Peroxydisulfate is a sulfur oxoanion and a sulfur oxide. It is a conjugate base of a peroxydisulfuric acid. | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O | 0 |
P-Tolyl phenylacetate is a benzoate ester and a member of phenols. | C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O | 0 |
Epoxyanethole is a member of methoxybenzenes. | CCCCCCCCCCCCCCC(C(=O)O)O | 0 |
6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione is a quinoxaline derivative. | CN(CCOP(=O)(O)O)C(=N)N | 0 |
4-Hydroxy-3-nitrosobenzamide is a member of benzamides. | CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C | 0 |
Tecostanine is a member of piperidines. | C[N+]1(CCN(CC1)C2=CC=CC=C2)C | 0 |
Benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester is a 1,3,2-dioxaborolane. | C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1 | 0 |
2,3,5-trihydroxytoluene is a trihydroxytoluene. | C(C(C(=O)O)NCC(=O)O)O | 0 |
4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol is a member of catechols. | CCCCCCCC(=O)OCCCCCC | 0 |
N-(4-aminobutyl)-2-naphthalenesulfonamide is a sulfonic acid derivative and a member of naphthalenes. | CCCCCCCCNC(=O)C1=CC(=C(C=C1)O)OC | 0 |
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+). | CC1=CC=C(C=C1)C(C)CCC(=O)O | 0 |
Corynecin I is a C-nitro compound. | CCN(CC)C(C)CC(=O)NC1=CC=CC=C1 | 0 |
N-acetylprocainamide is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides. | CCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O | 0 |
N-cyclohexyl-N'-(4-iodophenyl)urea is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas. | CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O | 0 |
N-Methyl-DL-glutamic acid is a glutamic acid derivative. | C1OC2=C(O1)C=C(C=C2)O | 0 |
XMC is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is functionally related to a methylcarbamic acid and a 3,5-xylenol. | CC(=O)NC(CC1=CC=CC=C1)C(=O)O | 0 |
2,2-bis(4-chlorophenyl)ethanol is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It is functionally related to a 4,4'-dichlorodiphenylmethane. | CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O | 0 |
Oil Orange SS is a member of azobenzenes. | CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C | 0 |
Sulfasomizole is a member of benzenes and a sulfonamide. | CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N | 0 |
(1S)-(-)-Camphanic acid is a delta-lactone. | CC(=O)NC1=CC=C(C=C1)CC(=O)O | 0 |
2,5-Diethyl-3-methylpyrazine is a member of pyrazines. | CCCC[N+](CCCC)(CCCC)CCCC | 0 |
Cetalkonium chloride is an aromatic amine. | CC(=O)NC1=CC=C(C=C1)O | 0 |
Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It is functionally related to a gallic acid. It is a conjugate acid of a syringate. | C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl | 0 |
Tris(2-ethylhexyl) phosphate is a trialkyl phosphate. | C1=CC2=C(C=CC=N2)N=C1 | 0 |
Beta-Terpinyl acetate is a p-menthane monoterpenoid. | CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3 | 0 |
N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine is a member of naphthalenes. | CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C | 0 |
6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol is a member of isoquinolines. | C1CCN(C1)CCOC2=CC=C(C=C2)Br | 0 |
Fenbufen is a member of biphenyls and a 4-oxo monocarboxylic acid. It has a role as a non-steroidal anti-inflammatory drug. | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O | 0 |
Cyanophos is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is functionally related to a 4-cyanophenol. | CC(C)CCCC(C)CCCC(C)CCCC(=O)C | 0 |
Indole-3-acetamide is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It is functionally related to an acetamide. | CCCCCCCCC(=O)C(=O)O | 0 |
2-formylphenylformamide is a member of benzaldehydes. | CC(C)CC(C(=O)O)NC(=O)C(C)N | 0 |
Endralazine is a member of benzamides. | COC1=CC2=C(C=CC(=O)O2)C(=C1)OC | 0 |
Chrysen-2-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen. | C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2 | 0 |
3-amino-7-(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'. | CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O | 0 |
Tuberculostearic acid is a methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10. It is a methyl-branched fatty acid and a long-chain fatty acid. It is functionally related to an octadecanoic acid. | C[N+](C)(C)CCCC(=O)O | 0 |
3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester is a tropane alkaloid. | CCC1C(C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O | 0 |
Ibuprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger, a drug allergen and a geroprotector. It is functionally related to a propionic acid. It is a conjugate acid of an ibuprofen(1-). | CC1(CCCC2(C3C1C(C2=C)CC3)C)C | 0 |
Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It is functionally related to a glycinamide. | C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=CC(=C3)O | 0 |
1-Amino-2-methylanthraquinone is an anthraquinone. | C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl | 0 |
N-nicotinoylglycine is an N-acylglycine having nicotinoyl as the acyl substituent. It has a role as a human urinary metabolite. | CCCCCCCCCCCCCCCCCCOC(=O)C | 0 |
2,6-di-tert-butylpyridine is a member of pyridines. | C1=C(OC(=C1)C=O)C=O | 0 |
Isobornyl propionate is a monoterpenoid. | CC(=O)N(CCCP(=O)(O)O)O | 0 |
Fumigatin is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It is functionally related to a 2,3-dihydroxy-5-methyl-1,4-benzoquinone. | C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O | 0 |
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