description stringlengths 21 773 | canonical_smiles stringlengths 19 42 | labels int64 0 1 |
|---|---|---|
Chlormerodrin is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a... | C1=C(C=C(C(=C1Cl)N)Cl)N | 0 |
5-iodouracil is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It is functionally related to a uracil. | C1=CC=C(C=C1)SSC2=CC=CC=C2 | 0 |
2-phenylpiperidine-2-acetamide is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid. | COCCNC(=O)CSP(=S)(OC)OC | 0 |
Dichlofluanid is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in th... | CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3 | 0 |
Tetracene-5,12-dione is a tetracenequinone. | CC1=NC=C(C(=C1O)C(=O)O)CO | 0 |
Benzyl acetate is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester. | C1=CC=C2C(=C1)C(=CC(=O)C2=O)O | 0 |
Cetylpyridinium bromide is a pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has a role as a surfactant, an antiseptic drug and an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a pyridinium salt and a bromide salt. | C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O | 0 |
Veratrylglycerol beta-guaiacyl ether is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It is functionally related to a veratryl glycerol. | F[Fe-3](F)(F)(F)(F)F | 0 |
2,3-didehydrophenylalanine zwitterion is an amino acid zwitterion that is the alpha,beta-didehydro derivative of phenylalanine. Major microspecies at pH 7.3. | CCOC(=O)CC1=CNC2=CC=CC=C21 | 0 |
3-Fluoro-1-(4-hydroxyphenyl)-1-propanone is a member of acetophenones. | CCOC(=O)CCCCC(=O)OCC | 0 |
4-aminobenzenesulfonic acid is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate. | COC1=CC=CC(=C1)[N+](=O)[O-] | 0 |
3-Hydroxy-beta-lapachone is an organooxygen compound and an organic heterotricyclic compound. | COC(=O)CCCCCCCCCCC1CCC2C1O2 | 0 |
4-Methoxy-1H-indole-3-carbaldehyde is a member of indoles. | CC(=O)CCCCCCCCCCC1CCC=C1 | 0 |
5-Methoxy-DL-tryptophan is a member of tryptamines. It is functionally related to a serotonin. | C1CC(OC1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F | 0 |
Salicylhydroxamic acid is a hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has a role as an antibacterial drug, a trypanocidal drug, an EC 3.5.1.5 (urease) inhibitor and an EC 1.11.2.2 (myeloperoxidase) inhibitor. It is a member of phenols and a hydroxamic acid. | C1CC(=NC1)C2=NC=CC3=C2NC4=C3C=C(C=C4)Br | 0 |
1-iodo-3-nitrobenzene is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound. | C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 | 0 |
Precocene II is a member of chromenes. It has a role as a member of precocenes. | CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O | 0 |
4-Methylbiphenyl is a member of biphenyls. | C(CC(=O)O)C(C(=O)NC(CC(=O)O)C(=O)O)N | 0 |
Octadecan-1-amine is an 18-carbon primary aliphatic amine. It has a role as a film-forming compound. | C1CC2CC(=O)CC(C1)N2 | 0 |
Octabenzone is a member of benzophenones. | COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC | 0 |
N-Nitrosodiphenylamine is a member of phenylhydrazines. | CC(C)CC(=O)N(C)CC(=O)O | 0 |
3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to an acetic acid. | CC(C)CCCCCCCCCCCCC(=O)O | 0 |
N-(2,6-diethylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genoto... | C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl | 0 |
3-(methylaminomethyl)indole is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid. | C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0 |
4-Methoxybenzyl acetate is a carboxylic ester. It is functionally related to a benzyl alcohol. | CCCCCCCCCCCCCCCC(=O)OCC(CO)O | 0 |
N,N,N-Trimethyllysine is an alpha-amino acid. | CCCCCCCCCCCCCCCCCC(=O)OCCCCCC | 0 |
2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid is an alanine derivative, a member of indolones and an oxo monocarboxylic acid. | CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3 | 0 |
2,2,4,6,6-pentamethylheptane is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4. | CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O | 0 |
4-amino-N-(4-methoxyphenyl)-2-(methylthio)-5-thiazolecarboxamide is an aromatic amide. | CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 | 0 |
5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene is an acetylenic compound, an acetate ester and a member of 2,2'-bithiophenes. | C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O | 0 |
Zileuton is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chroni... | CCCOC(=O)C1=CC=CC=C1C(=O)OCCC | 0 |
Prinomide is an anilide. | C1CCN(C1)CC#CCN2CCCC2 | 0 |
3,3,4,4-tetramethyl-2-pentanone is a methylketone that is pentan-2-one substituted by methyl groups at positions 3, 3, 4 and 4. | CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 | 0 |
Benzonitrile oxide is a nitrile oxide. It is functionally related to a benzonitrile. | C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O | 0 |
Chlorothalonil is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an ar... | C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N | 0 |
17-OCTADECEN-14-YN-1-OL is a long-chain fatty alcohol. | CC1=CC2=C(C=C1)C=C(C=C2)C | 0 |
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone... | C1=CC=C2C=C(C=CC2=C1)[N+](=O)[O-] | 0 |
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol is a member of 1-benzofurans. | CC1=NN(C(=O)C1)C2=CC=CC=C2 | 0 |
Guaiazulene is a sesquiterpene. It derives from a hydride of a guaiane. | C1=CC(=C(C(=C1)C(=O)O)O)C=O | 0 |
Vanadyl sulfate is a vanadium coordination entity and a metal sulfate. | C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl | 0 |
4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as... | C1=CC(=CC=C1C(=N)N)N.Cl.Cl | 0 |
Octhilinone is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European ... | CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O | 0 |
4-Ketocyclophosphamide is a nitrogen mustard. | COC1=CC2=C(C=C1)C=CC(=O)O2 | 0 |
Dimepiperate is a monothiocarbamic ester and a piperidinecarboxylate ester. | C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl | 0 |
2-heptyl-nonanoic acid is a medium-chain fatty acid. | CCCCOC(=O)C1=CC(=O)CC(O1)(C)C | 0 |
2,2':3',2''-terthiophene is a terthiophene. | CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1 | 0 |
Diheptyl phthalate is the diheptyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester. | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F | 0 |
Sulfotep is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a dithiodiphosphoric acid. | CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O | 0 |
1-ethyl-2-benzo[cd]indolone is a member of isoindoles. | CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl | 0 |
4(R),8-dimethyl-trans-2-nonenoyl-CoA is an oxo carboxylic acid. | COC(=O)C(CC1=CC=C(C=C1)O)N | 0 |
2-(2-oxolanylmethyl)benzo[de]isoquinoline-1,3-dione is a member of isoquinolines. | CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O | 0 |
Ethyl 5-oxotetrahydro-2-furancarboxylate is a gamma-lactone. | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I | 0 |
N-acetylnorvaline is a N-acyl-amino acid. | C1=CC=C2C(=C1)C(=CN2)CCC(=O)O | 0 |
N1-(2-furylmethyl)-2-cyanoacetamide is a heteroarene. | CC(C)NNC(=O)C1=CC=NC=C1 | 0 |
5-formyluracil is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldeh... | CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C | 0 |
N-methylcorydaldine is a quinolone. It has a role as a metabolite. | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C | 0 |
Pildralazine is a tertiary amino compound and a dialkylarylamine. | CC(C)C1(C(=O)NC(=O)NC1=O)CC=C | 0 |
3-Phenylpropyl hexanoate is a fatty acid ester. | CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | 0 |
10,13-Dimethyl-11-docosyne-10,13-diol is a ynone. | CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N | 0 |
Ascosalitoxin is a monoterpenoid. | C1=CC(=C(C=C1Cl)Cl)C(=O)O | 0 |
1-(1-oxo-2-phenylethyl)-4-piperidinecarboxylic acid is a member of acetamides. | CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O | 0 |
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate is an oxacycle. | C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2 | 0 |
Linalyl propionate is a monoterpenoid. | CCCCCCCCCCCCCCCCCCC(C)O | 0 |
Quinoline-4,8-diol is a dihydroxyquinoline. It has a role as a mouse metabolite and a human metabolite. | C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O | 0 |
Benz[a]anthracene 5,6-oxide is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heteropentacyclic compound. It derives from a hydride of a tetraphene. | CCOC1=CC=C(C=C1)C(C)(C)CO | 0 |
Solvent yellow 56 is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline. | CN1C(=O)C(=C(C=N1)Cl)Cl | 0 |
P-azobenzenesulfonic acid is azobenzene carrying a single sulfonate substituent at the para-position. It is an arenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a p-azobenzenesulfonate. | C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O | 0 |
4-(octyloxy)benzoic acid is a member of benzoic acids. | C=CC(=O)OC1=C(C=C(C2=C1N=CC=C2)Cl)Br | 0 |
Apocynol is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively. It is a member of phenols, a member of methoxybenzenes and a member of benzyl alcohols. | C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.Cl | 0 |
Butyrylcholine is an acylcholine. | CCCCCCCCCCCCCCSCC(=O)O | 0 |
4-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is para to the carboxy group. | C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O | 0 |
2,4-Dimethoxyacetophenone is an aromatic ketone. | C1=CC=C(C(=C1)C(=O)NO)N | 0 |
2',4'-Dimethoxypropiophenone is an aromatic ketone. | COC1=C(C(=C(C=C1)C(=O)O)O)OC | 0 |
3-(imidazol-5-yl)pyruvic acid is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(imid... | C1=CC=C2C(=C1)C=CC=C2OCC(=O)O | 0 |
1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole. | COC1=CC=CC2=C1NC(=CC2=O)C(=O)O | 0 |
1-C-(indol-3-yl)glycerol 3-phosphate is a member of sn-glycerol 3-phosphates. It is functionally related to a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-). | CN1C2=C(C(=O)N=C1N)NC=N2 | 0 |
Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse m... | CCCCCCCC[Si](OCC)(OCC)OCC | 0 |
Indole-3-acetate is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an indole-3-acetic acid. | CC(=O)C1=CC2=C(C=C1)OCCO2 | 0 |
2-Hydroxyfluorene is a member of fluorenes. | C(COP(=O)(O)OCC(CO)O)N | 0 |
6-methylthiopurine is a thiopurine that is 9H-purine substituted by a methylsulfanyl group at position 6. | CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C | 0 |
Methyl anthranilate is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It is functionally related to an anthranilic acid. | CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C.Cl | 0 |
1-naphthylamine is a naphthylamine that is naphthalene substituted by an amino group at position 1. It has a role as a human xenobiotic metabolite. | C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CN3 | 0 |
Amphenidone is a substituted aniline. | CN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O | 0 |
9-aminoacridine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+). | CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1N)C | 0 |
Amprotropine is a monocarboxylic acid. | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O | 0 |
Benzil is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone. | CC1=NC2=CC=CC=C2N=C1 | 0 |
4-chlorobenzophenone is a member of benzophenones. | CCC(C)NC1=NC(=NC(=N1)NCC)Cl | 0 |
Syringaldehyde is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a hydroxybenzaldehyde and a dime... | CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC | 0 |
5-Sulfo-1,3-benzenedicarboxylic acid is a sulfobenzoic acid. | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC | 0 |
5-Isopropyl-2-methylphenol acetate is a monoterpenoid. | CCCCCCCC(C(=O)O)C(=O)O | 0 |
3,4,5-Trimethoxytoluene is a member of methoxybenzenes. | CC(C)(C)C1CCC(CC1)C(=O)O | 0 |
Dihydrocapsaicin is a capsaicinoid. | C1C(C(=O)NO1)N=CC2=CC=C(C=C2)C=NC3CONC3=O | 0 |
4-nitrobenzoic acid is a nitrobenzoic acid having the nitro group at the 4-position. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate. | C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O | 0 |
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate is a carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester. It is a carbamate ester, a secondary alcohol and an aromatic ether. | C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN | 0 |
Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is functionally related to a glutaric acid. | COC(=O)CSC1=CC=CC=C1C(=O)OC | 0 |
Tetradecanedioic acid is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of a tetradecanedioate(2-).... | C1CSCCN1C2=C(C(=CC=C2)Cl)C#N | 0 |
7-methoxy-5-methyl-2-phenyl-1-benzopyran-4-one is an ether and a member of flavonoids. | CN1C=NC2=C1C(=O)N(C(=O)N2)C | 0 |
Methoxsalen is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction ... | C1=CC=C(C=C1)OC2=CC=C(C=C2)O | 0 |
Nonadecane is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component. | C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O | 0 |
3-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by a methoxy group at position 3. It has a role as a flavouring agent and a human urinary metabolite. It is functionally related to a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-methoxybenzoate. | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)O | 0 |
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