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PROXYL is a member of aminoxyls and a member of pyrrolidines. It has a role as a radical scavenger. | COC1=C(C=CC2=C1OC3=C(C(=C(C=C23)O)OC)OC)O | 0 |
2-[(4-hydroxyphenyl)methyl]propanedinitrile is a member of phenols. | CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O | 0 |
5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine is a member of indanes. | C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl | 0 |
Valethamate is an alkylbenzene. | C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl | 0 |
Mivotilate is an aromatic amide, an isopropyl ester and a secondary carboxamide. | C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O | 0 |
1,2-epoxy-1,2-dihydrophenanthrene is a phenanthrene oxide. | CC1=C(NC=C1C(=O)O)C(=O)O | 0 |
Fenoxypropazine is an aromatic ether. | C1=C(C=C(C=C1O)O)C(=O)O | 0 |
2,4,6-Trimethoxybenzophenone is a member of benzophenones. | C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5 | 0 |
Resorcinol monoacetate is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It is functionally related to a resorcinol. | CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1 | 0 |
N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester is a carbamate ester and an organonitrogen compound. | CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C | 0 |
Cadalene is a sesquiterpene. | CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O | 0 |
Ninhydrin is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate. | C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O | 0 |
6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine is a dichlorobenzene. | CC(C)C(=O)NCCC1=CC=CC=C1 | 0 |
3-isobutyl-1-methyl-9H-xanthine is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine. | C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O | 0 |
10-(3-aminopropyl)-8-chlorophenothiazine-2,3-diol is a member of phenothiazines. | CCNCC(C1=CC(=CC=C1)OC(=O)C(C)(C)C)O | 0 |
5-Acetyl-2,4-dimethyloxazole is an oxazole. | CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O | 0 |
2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans. | CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl | 0 |
6-n-Pentyl-alpha-pyrone is a member of 2-pyranones. It has a role as a metabolite. | CC(=C)CN1C(=CC(=O)N(C1=O)C)N | 0 |
N-dodecanoylglycine is an N-acylglycine with an acyl group that is lauroyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It is functionally related to a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate. | CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO | 0 |
Mefenacet is a member of benzothiazoles and a tertiary carboxamide. It has a role as an antimitotic and a herbicide. | CC(=O)NCCCCNCCCNC(=O)C | 0 |
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium is a pyridinium salt and an aminopyrimidine. | C1C2=C(C=CC(=C2)N)OCO1 | 0 |
Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane. | C1COC(=O)C2=C1C=CN=C2 | 0 |
4,4'-sulfonyldiphenol is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It is functionally related to a diphenyl sulfone. | CC(C)C(C(=O)O)NC(=O)C(CCCCN)N | 0 |
2-methyl-3-(phenylthio)pyrazine is an aryl sulfide. | C1=COC(=C1)[N+](=O)[O-] | 0 |
5-Hexyldihydro-5-methyl-2(3H)-furanone is a gamma-lactone. | CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-] | 0 |
Promoxolane is a ketal. | C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl | 0 |
1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane. | C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N | 0 |
3,5,5-Trimethyl-3-cyclohexen-1-one is a member of cyclohexenones. | CC1=CC(=C(C=C1)C)C(=O)O | 0 |
Naphthazarin is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent, an apoptosis inducer and a geroprotector. | CC1=C2C(=CC=C1)C=CC=N2 | 0 |
Anthracene-1,8,9-triol is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin. | CC1=CC2=CC=CC=C2N=C1 | 0 |
1-chloro-2,2-bis(4'-chlorophenyl)ethylene is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene. | CC1=CC=CC=C1COC(=O)C | 0 |
Flurecol is a member of fluorenes. | CC1=C(C=CC(=C1)OC(=O)NC)N(C)C | 0 |
Normethadone is a diarylmethane. | CCCCCCCC(=O)OCCC(C)C | 0 |
5-propyl-2-pyridinecarboxylic acid is a pyrimidinecarboxylic acid. | C1=CC=NC(=C1)C(CCN)C2=CC=C(C=C2)Cl | 0 |
2-hydroxydibenzofuran is a member of dibenzofurans. | CCC(=O)OC(C)(C)C1CCC(=CC1)C | 0 |
Cyanofenphos is a nitrile and a member of benzenes. | C1C2=CC=CC=C2C(C1=O)C=O | 0 |
N-cyclooctylurea is a member of ureas. | CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N | 0 |
2-(2,4-dichlorophenoxy)-N-(3-pyridinyl)acetamide is a dichlorobenzene. | CC(=O)NC1=C(C=CC(=C1)[As]2SCC(S2)CO)O | 0 |
2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone. | C1=CC=C(C=C1)N(CCO)CCO | 0 |
2,6-dinitrotoluene is a dinitrotoluene carrying nitro substituents at positions 2 and 6. It has a role as a genotoxin. | COC1=CC(=CC(=C1O)OC)CO | 0 |
Ibudilast is a pyrazolopyridine. | C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN | 0 |
Ibuprofen piconol is an organic molecular entity. | C1=CC2=C(C=C1F)C=C(N2)C(=O)O | 0 |
Monomethyl phenylphosphonate is a member of benzenes. | CC1=CC(=C2COC(=O)C2=C1OC)CO | 0 |
Eugenin is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It is functionally related to a chromone. | C1=CC(C(C=C1)C(=O)O)C(=O)O | 0 |
4-Isopropyl-3-cyclohexene-1-carboxylic acid is a p-menthane monoterpenoid. | CC(C)C1CCC(CC1)(C)O | 0 |
N-Nitrosoguvacoline is a citraconoyl group. | C1=C(OC(=C1)C(=O)O)CO | 0 |
6-aminonaphthalene-2-sulfonic acid is an aminonaphthalenesulfonic acid. | C1OC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4C3=O | 0 |
(3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene. | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O | 0 |
2-Methoxynaphthalene is a member of naphthalenes. | CCC(C)COC(=O)C=C(C)C | 0 |
2-Oxo-4-phenylbutyric acid is a member of benzenes. | C1=CC=C(C=C1)CC2=CC=CC=C2 | 0 |
Acitazanolast is a member of tetrazoles. | COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O | 0 |
Aclatonium is an acylcholine. | CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4 | 0 |
3,6-diamino-10-methylacridinium is the cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10. | CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO | 0 |
N1-(2-methyl-4-nitrophenyl)acetamide is a member of acetamides and an anilide. | CC1=CC=CC=C1OC(=O)C | 0 |
Hexaethylene glycol monophosphate is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It is functionally related to a hexaethylene glycol. | CC1CCCCN1CCCOC(=O)C2=CC=CC=C2 | 0 |
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide is a member of coumarins. | CN(C)CCCC1C2=CC=CC=C2NC3=C1C=C(C=C3)Cl | 0 |
3-Amino-6H-dibenzo[b,d]pyran-6-one is a member of coumarins. | C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O | 0 |
5-(alpha-Phenylethyl)semioxamazide is an amino acid amide. | CCOC1=CC=CC2=CC=CC=C21 | 0 |
2-Methylquinolin-8-ol is a hydroxyquinoline. | C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N | 0 |
Dimethoxane is a member of dioxanes. | C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F | 0 |
4-nitrophenyl acetate is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a C-nitro compound. It is functionally related to a 4-nitrophenol. | C#CCC1(CCCCC1)OC(=O)N | 0 |
Benzestrol is a phenylpropanoid. | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N | 0 |
Brompheniramine is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound. | CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3 | 0 |
Phensuximide is a member of pyrrolidines. | CCCCOC1=C(C=CC(=C1)CC2CNC(=O)N2)OC | 0 |
1-hydroxy-2-naphthoic acid is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a naphthoic acid, a member of naphthols and a hydroxy monocarboxylic acid. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate. | COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3 | 0 |
Mycenon is a member of orthoquinones and a member of benzoquinones. | CC1(C2=CC=CC=C2NC1=O)O | 0 |
Spermic acid 1 is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid. | CCCCCCCCCCCCCN1CC(OC(C1)C)C | 0 |
Cinnamalacetone is a member of styrenes. | CC1=C(C(=CC=C1)C)N(COCC(C)C)C(=O)CCl | 0 |
Cyclooctaselenium is an elemental selenium and a homomonocyclic compound. | C1C(OC(O1)CC2=CC=CC=C2)CO | 0 |
3-methyl-1,3-benzoxazole-2-thione is a benzoxazole. | CC1=C(C(=O)ON1)N=NC2=CC=CC=C2Cl | 0 |
6-acetamido-2-oxohexanoic acid is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It is functionally related to a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate. | CC1=CC(=C(C=C1C)C=O)C | 0 |
Cinnamaverine is a stilbenoid. | CC1=CC(=C(C=C1)C)C=O | 0 |
2,6-diisopropylnaphthalene is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical. | C1CCC(CC1)C2=C(C=C3C(CCC3=C2)C(=O)O)Cl | 0 |
Piperophos is a N-acylpiperidine. | CC(C)C1=CC=C(C=C1)NC(=O)N(C)C | 0 |
3,5,5-Trimethyl-2-cyclopenten-1-one is a cyclic ketone. | CCCC(=O)CNC(=O)OC1=CC(=CC(=C1)C(C)C)C | 0 |
1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone is a stilbenoid. | C1=C(C(=NC(=N1)Cl)N)F | 0 |
2-Chloronicotinic acid is an aromatic carboxylic acid and a member of pyridines. | [O-]S(=O)(=O)[O-].[Co+2] | 0 |
Demeton-O is an organic thiophosphate. | CC(=CCCC(C)(C=C)OC=O)C | 0 |
Fenchlorphos is an organic thiophosphate. | CC(C)COC(=O)C1=CC=CC=C1 | 0 |
Thionazin is an organic thiophosphate. | CCOP(=O)(OCC)OP(=O)(OCC)OCC | 0 |
Diodone is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound. | C[N+](C)(C)CCOP(=O)(O)O.[Cl-] | 0 |
Beta-hexachlorocyclohexane is the beta-isomer of hexachlorocyclohexane. It has a role as a persistent organic pollutant. It is an organochlorine pesticide and a hexachlorocyclohexane. | CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N | 0 |
Glyceraldehyde 3-phosphate is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It is functionally related to a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-). | CCC1=C(C=C(C=C1)C)C | 0 |
Aldono-1,5-lactone is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is an aldonolactone and a delta-lactone. | CCNC1=NC(=NC(=N1)SC)NC(C)(C)C | 0 |
Glutamine is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate. | C1C(OC(O1)C2=CC=CC=C2)CO | 0 |
2-Amino-2-Deoxy-Hexose is a hexose. | C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O | 0 |
L-Glutathione (reduced) is an oligopeptide. | C1CC(=O)NN=C1C2=CC=C(C=C2)Cl | 0 |
Camphorsulfonic acid is a sulfonic acid containing the camphorsulfonate anion. It is functionally related to a camphor. It is a conjugate acid of a camphorsulfonate anion. | CC(=O)C1=CC(=C(C(=C1)OC)OC)OC | 0 |
Piperonyl butoxide is a member of benzodioxoles. It has a role as a pesticide synergist. | CC(C)(C)C1=CC(=NO1)NC(=O)N(C)C | 0 |
3-(p-nitrophenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It is functionally related to a 3-phenylpropionic acid. | C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O | 0 |
Clopirac is a member of pyrroles. | C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
2,4-diamino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has a role as a xenobiotic metabolite. | C1=CC=C2C(=C1)C(=O)NC2=O | 0 |
Butazopyridine is an aminopyridine. | C1C=CCC2C1C(=O)OC2=O | 0 |
Triacetonamine is a member of piperidones. | CC(C)C(C1=CC=CC=C1)C(CC[N+]2(CCCCC2)C)O | 0 |
Diphenylcarbazide is a member of phenylhydrazines. | C(CCCCCCCC(=O)O)CCCCCCC(=O)O | 0 |
Benzidine is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline. | C1CC(C(C1CCCCCCCCCCC(=O)O)O)O | 0 |
DL-m-Tyrosine is a phenylalanine derivative. | COC1=CC(=CC(=C1)O)O | 0 |
5,5-Dimethyl-1,3-thiazolane-4-carboxylic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid. | C1=CC(=C(C(=C1)Cl)N)Cl | 0 |
Spiroxamine is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal. | C1=CC(=C(C(=C1)Br)O)Br | 0 |
2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide. | CC(C(C)C(=O)O)C(=O)O | 0 |
Subsets and Splits