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Cicloprolol is an aromatic ether. | C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl | 0 |
2-Methylpropyl phenylacetate is a member of benzenes. | C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O | 0 |
Chrysoidine free base is a member of azobenzenes. | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl | 0 |
Capillin is a ynone and an aromatic ketone. | CCOC1=CC=CC=C1C(=O)N | 0 |
Piperonol is a member of benzodioxoles. | C#CC1(CCCCC1)OC(=O)N | 0 |
Pethidine hydrochloride is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antispasmodic drug and an opioid analgesic. It contains a pethidine(1+). | CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O | 0 |
Borrerine is a harmala alkaloid. | C(C(=O)O)NC(=O)C(F)(F)F | 0 |
3-(1,1-Dimethylallyl)herniarin is a member of coumarins. | CNCC1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N | 0 |
(S)-menthone 8-thioacetate is a p-menthane monoterpenoid. | C1=CC2=C(C(=C1)O)[N+](=CC=C2)[O-] | 0 |
Linalyl phenylacetate is a monoterpenoid. | CC1=CC(=CC=C1)OC(=O)NC | 0 |
Thiamethoxam is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It is functionally related to a 2-chlorothiazole. | COC1=CC(=CC(=C1)C(=O)O)OC | 0 |
Egomaketone is an aromatic ketone. | COC1=CC=C(C=C1)C(=O)O | 0 |
5-pyridoxolactone is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It is functionally related to a 5-pyridoxic acid. | CC(=O)C1=CC=C(C=C1)OC | 0 |
2-chloro-3-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It is functionally related to an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate. | CN(C)C1=CC=C(C=C1)C=O | 0 |
Tebuthiuron is an organonitrogen heterocyclic compound and an organosulfur heterocyclic compound. | C1=CC=C2C(=C1)C3=CC=CC=C3S2=O | 0 |
N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine is a substituted aniline. | CCCCCCCCCC[N+](C)(C)CCCCCCCCCC | 0 |
Vanillic acid 4-sulfate is a member of benzoic acids. | C1=CC(=C[N+](=C1)[O-])C(=O)O | 0 |
Piperitenone is a p-menthadien-3-one. | C12=C(NC(=O)NC1=O)N=C(N2)Cl | 0 |
12-chloro-dodecanoic acid is a medium-chain fatty acid. | C1=C[N+](=CC=C1C(=O)O)[O-] | 0 |
(6-methoxy-2-naphthyl)acetic acid is a monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite and a xenobiotic metabolite. It is a monocarboxylic acid and a methoxynaphthalene. It is functionally related to a 2-naphthylacetic acid. | CC1=NC=C(N1CCO)[N+](=O)[O-] | 0 |
4',7-dihydroxyflavanone is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It is functionally related to a flavanone. | CC(C1=CC=C(C=C1)O)N | 0 |
N-(2-aminoethyl)-5-chloro-1-naphthalenesulfonamide is a sulfonic acid derivative and a member of naphthalenes. | CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O | 0 |
Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a ferroptosis inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones. | CC1(C2CCC1(C(=C)C2)C)C | 0 |
5-acetylamino-2-nitrobenzoic acid is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound. | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O | 0 |
CRESOPYRINE is a carboxylic ester, a member of benzoic acids and a member of salicylates. | CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC | 0 |
2-Hydroxy-2,6,6-trimethylcyclohexanone is a secondary alpha-hydroxy ketone. | CN1C2=CC=CC=C2C(=O)C3=C1OC=C3 | 0 |
Alpha-Cedrene epoxide is a cedrane sesquiterpenoid. | CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3C=C2 | 0 |
2-[(2-Furanylmethyl)thio]-6-methylpyrazine is an aryl sulfide. | CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O | 0 |
Tetrathiafulvalene is a member of the class of fulvalenes that is ethene substituted by 1,3-dithiol-2-ylidene groups at positions 1 and 2. It is an organosulfur heterocyclic compound and a member of fulvalenes. | CC(CC1=CNC2=C1C=C(C=C2)OC)N | 0 |
1,3,4,10-Tetrahydro-9(2H)-acridinone is a member of acridines. | C(C(CC(=O)O)O)C(=O)O | 0 |
4-Methoxyl-1-methyl-2-quinolone is a member of quinolines. | C1=CC(=C(C=C1CCN)O)O.Cl | 0 |
1,1,6-trimethyltetralin is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin. | CCCCOC(=O)CCC(=O)OCCCC | 0 |
4-pyridoxolactone is a furopyridine and a lactone. It is functionally related to a 4-pyridoxic acid. | C1=CC=C(C=C1)CCCN=C=S | 0 |
Caffeine monohydrate is a hydrate. It contains a caffeine. | CCCC(CCC)C(=O)NCC(=O)O | 0 |
P-chloromercuribenzenesulfonic acid is an arylmercury compound and an arenesulfonic acid. It is a conjugate acid of a p-chloromercuribenzenesulfonate. | CN(CC1CCCCC1)C2=CC=CC=C2 | 0 |
3-nitrophenol is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group. | COC1=C(C=C2C=NC=CC2=C1)OC | 0 |
Strontium dichloride hexahydrate is a strontium salt and a hydrate. It contains a strontium dichloride. | C(CCCCCN=C(N)N)CCCCN=C(N)N | 0 |
5-(4-hydroxybutyl)hydantoin is an imidazolidine-2,4-dione substituted by a 4-hydroxybutyl group at position 5. It is an imidazolidine-2,4-dione and a primary alcohol. | C1=CC=C(C(=C1)C(=O)O)C(F)(F)F | 0 |
N-Acetylaminooctanoic acid is a N-acyl-amino acid. | C(C1=C(C(=C(C(=C1F)F)F)F)F)O | 0 |
Enallylpropymal is a member of barbiturates. | C1=CC(=CC(=C1)C(F)(F)F)C(=O)O | 0 |
S-Phenylmercapturic acid is a N-acyl-amino acid. | C1=CC(=CC=C1C(F)(F)F)N | 0 |
N-acetyl-o-fluoro-dl-phenylalanine is a phenylalanine derivative. | CC1=CC=C(C=C1)COC(=O)C | 0 |
1H-pyrrolo[2,3-b]pyridine is a pyrrolopyridine. | CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC | 0 |
4-(Diethylamino)salicylaldehyde is a hydroxybenzaldehyde. | C1=CC=C(C=C1)NC(=O)OCCOC2=CC=CC=C2 | 0 |
5-phenylisoxazol-3-ol is a member of isoxazoles and a heteroaryl hydroxy compound. | CC(C=C)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O | 0 |
4,6,8-trimethylazulene is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene. | CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O | 0 |
1-methylguanine is a methylguanine. | CC1=NC=C(N1CC(=O)O)[N+](=O)[O-] | 0 |
Nicotinamide N-oxide is a member of pyridines. | C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+] | 0 |
2,6-dichloro-4'-biphenylol is a member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has a role as a metabolite. It is a member of hydroxybiphenyls and a dichlorobenzene. It is functionally related to a biphenyl-4-ol. | C1CC2=NC3=CC=CC=C3CN2C1 | 0 |
Benz[j]aceanthrylene is a member of phenanthrenes. | CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C | 0 |
4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It is functionally related to a salicylic acid. | CCCCCCCCCCCCCCCC1=CC=CO1 | 0 |
3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is a monocarboxylic acid and a member of benzenes. | CN(C)C(=O)NC1CC2CC1C3C2CCC3 | 0 |
2-Amino-2-norbornanecarboxylic acid is a monoterpenoid. | C1=CN(C=C1)CC2=CC=CO2 | 0 |
N-hydroxy-4-acetylaminobiphenyl is a hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents. It is functionally related to a biphenyl-4-amine. | COP(=S)(OC)SC(CC(=O)O)C(=O)O | 0 |
Mono-(2-ethylhexyl) terephthalate is a phthalate ester. | C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O | 0 |
Chrysene is an ortho-fused polycyclic arene found commonly in the coal tar. It has a role as a plant metabolite. | C(CCCCCO)CCCCC(=O)O | 0 |
2,4,5-trimethoxybenzaldehyde is a carbonyl compound. | C1=CC2=C(C=C1F)SC(=N2)N | 0 |
N-[3-(1-azepanyl)propyl]-2-cyclohexyl-2-phenylacetamide is a member of acetamides. | CC1=C(C=CC(=C1O)O)Cl | 0 |
2-(4-Methylphenyl)-1,3-dioxan-5-ol is a member of toluenes. | C1=CC=C(C(=C1)C2=CC=CC=C2S(=O)O)O | 0 |
2-(oxaloamino)benzoic acid is an (oxaloamino)benzoic acid. It is functionally related to an anthranilic acid. | COC1=CC(=C(C(=C1)O)N)C(=O)O | 0 |
2'-methyl-Propiophenone is an aromatic ketone. | COC1=CC=CC=C1OCCOCCOCCN2CCCCC2 | 0 |
1-(1-methylethenyl)-3-(1-methylethyl)-benzene is an olefinic compound. | C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O | 0 |
2-(3,4,5-trimethoxyphenyl)acetic acid is a member of methoxybenzenes. | CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | 0 |
Phenyl butyrate is a member of phenols and a benzoate ester. | CC1=CC2=C(C=C1)N=CC=C2 | 0 |
5-methoxyindole-2-carboxylic acid is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether. | CC1=NC2=CC=CC=C2C=C1 | 0 |
Isovanillin is a member of the class of benzaldehydes that is 4-methoxybenzaldehyde substituted by a hydroxy group at position 3. It is an inhibitor of aldehyde oxidase. It has a role as an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a plant metabolite, an antidiarrhoeal drug, an antifungal agent, a HIV protease inhibitor and an animal metabolite. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes. | C1=NC(=C2C(=N1)N(C=N2)CCC(=O)O)N | 0 |
Loroglossol is a member of phenanthrenes. | C(=O)([O-])[O-].[Mg+2] | 0 |
Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It is functionally related to a propynoic acid. | CCN(CC)C(=S)SCC(=C)Cl | 0 |
Decimemide is a dimethoxybenzene. | C1=CC=C2C(=C1)C=CS2 | 0 |
5-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite. | CC1=CC(=O)OC2=C1C=CC3=C2C=C(O3)C | 0 |
Triethylene glycol diglycidyl ether is an epoxide. | C=CCOC(=O)C1=CC=CO1 | 0 |
2-Amino-4-methylbenzoic acid is an aminobenzoic acid. | C(C(C(=O)O)S)C(=O)O | 0 |
2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid is a carbonyl compound. | CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 0 |
Manganate is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate. | CCC(C)CCCCCCCCCCCCC(=O)O | 0 |
Dehydroascorbic acid is a tetrahydrofuranone. It has a role as a mouse metabolite. It is functionally related to an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-). | CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C | 0 |
Dopa is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid. | C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O | 0 |
Sulfathiazole is a 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It is functionally related to a sulfanilamide. | CC(C)O.CC(=O)CC(CC(=O)O)(C(=O)O)O | 0 |
Sulfisoxazole is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It is functionally related to a sulfanilamide. | CCCCCCCC1CC(OC1=O)C | 0 |
3-Oxovalproic acid is an oxo carboxylic acid. | CC(=O)C(C1=CC=CC=C1)O | 0 |
3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine is a member of pyrrolidines and a member of pyridines. | CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCCC(=O)O | 0 |
VR nerve agent is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound. | C1=CC(=O)C(=N)C(=C1)C(=O)O | 0 |
Alvameline is a dihydropyridine. | COP(=O)(O)OCCN=C(N)NP(=O)(O)O | 0 |
5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. It is functionally related to a uracil. | C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl | 0 |
4-quinolone is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol. | C1=CC=C2C(=C1)NC(=N2)CCC(=O)O | 0 |
4,4'-Dihydroxybenzophenone is a member of benzophenones. | C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O | 0 |
Pentacosane is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite. | CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O | 0 |
Biphenyl-2,2',3,3'-tetraol is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls. | C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)O)Cl | 0 |
N1,N1,4-trimethylbenzene-1-sulfonamide is a sulfonamide. | C(C(CO)([N+](=O)[O-])Br)O | 0 |
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole is a benzodioxine. | C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1 | 0 |
Trimethylphenylammonium hydroxide is a quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a hydroxide and a trimethylphenylammonium. | C(C(CS(=O)(=O)O)S)S | 0 |
Trietazine is a member of 1,3,5-triazines. | CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl | 0 |
Heptaethylene glycol is a poly(ethylene glycol). | CC1COC(O1)(C)CCC=C(C)C | 0 |
3,4-Dihydro-2(1H)-quinolinone is a member of quinolines. | CCOC1=CC=C(C=C1)NC(=O)CN | 0 |
O-Methylcorypalline is a member of isoquinolines. | C1=CC(=CC=C1COCCl)COCCl | 0 |
Aniracetam is a member of pyrrolidin-2-ones and a N-acylpyrrolidine. | CCCCCC(=CC1=CC=CC=C1)C(OC)OC | 0 |
Anisindione is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane. | CC1=CC=C(C=C1)OC(=O)C | 0 |
Clomipramine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+). | C1=CC=C(C(=C1)N)S(=O)(=O)N | 0 |
1-dodecylguanidine is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+). | CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 0 |
Docosanoic acid is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate. | C1=CC=C2C(=C1)C=NN=C2NN | 0 |
Icosane is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite. | C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | 0 |
Subsets and Splits