description
stringlengths
21
773
canonical_smiles
stringlengths
19
42
labels
int64
0
1
Credazine is an aromatic ether.
CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
0
Rhodoquine is an aminoquinoline.
C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
0
Etebenecid is a sulfonamide.
COC1=CC(=C(C=C1)OC)CC=C
0
Zolimidine is a member of imidazoles.
CC(C)CCCC(C)CC[N+]1(CCCCC1)CC=C
0
11-hydroxymyristic acid is a hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 11. 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 an 11-hydroxymyristate.
CC(C)C1=CN=C(C=N1)OC
0
2-acetamidofluorene is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene.
CC1(C(=O)N(C(=O)O1)C)C
0
2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester is an alpha-amino acid ester.
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
0
Sodium silicate is an inorganic sodium salt having silicate as the counterion. It contains a silicate ion.
C1CCC2=C(SC=C2C1)C(=O)O
0
2-Phenylbutyrolactone is a gamma-lactone.
C1CN2CN3CN1CN(C2)S3(=O)=O
0
2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-4-thiazolidinecarboxylic acid is a member of methylpyridines, a hydroxypyridine and a member of thiazolidines.
C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
0
Luvangetin is a member of coumarins.
C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
0
Ropivacaine is the piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline.
CC(CCCCCCCCCC(=O)O)O
0
(2-benzhydryloxyethyl)diethyl-methylammonium iodide is a diarylmethane.
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl
0
Moprolol is a member of methoxybenzenes.
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
0
Atraton is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
CC1=CC(=C(C(=C1)C)N)C
0
Quinoline 1-oxide is a member of quinolines.
C1=C(C=C(C(=C1Cl)O)Cl)Cl
0
(1-hydroxycyclopentyl)phenylacetic acid is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group. It is a tertiary alcohol and a monocarboxylic acid.
CC1=C2C(=CC=C1)C3=CC=CC=C3S2
0
Vanadate(3-) is a vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trivalent inorganic anion and a vanadium oxoanion. It is a conjugate base of a hydrogenvanadate.
C12=C(NC(=O)N=C1NC(=O)N2)N
0
Ammonium tetrachloropalladate is a salt comprising separate ammonium cations and square planar [PdCl4](2-) anions. It contains a tetrachloropalladate(2-).
CC(C)COC(=O)C1=CC=CC=C1C(=O)O
0
2-Dechloroethylifosfamide is an organonitrogen heterocyclic compound and an organophosphorus compound.
CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F
0
4-(Ethoxymethyl)-2-methoxyphenol is a member of phenols and a member of methoxybenzenes.
CC1=CC(=O)OC2=C1C=CC(=C2)N
0
Ethyl 2,4-dioxohexanoate is a 3-acylpyruvic acid.
C1=CC(=CC(=C1)O)C2=C(C=CC(=C2)Cl)Cl
0
Thiacloprid is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It is functionally related to a 2-chloropyridine and a cyanamide.
CC(C)(C1=CC=CC=C1)NC(=O)N(C)C2=CC=CC=C2
0
3-(3,4-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is functionally related to a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate.
CC(C(=O)O)OC1=CC2=CC=CC=C2C=C1
0
ALBIZZIINE is an alpha-amino acid.
CCCCCCCCCCCCCCCCCCCCCCCCCO
0
Tetraphen-1-ol is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene.
C1=NNC(=N1)CC(C(=O)O)N
0
Azinphos-ethyl is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine.
CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C
0
2,3-dichloroaniline is a dichloroaniline.
CC(C)C1=CC=C(C=C1)C=O
0
N-(dodecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It is functionally related to a dodecanoic acid.
C1=CC(=CC=C1C(C(=O)O)O)O
0
1-methyladamantane is a polycyclic alkane and a member of adamantanes. It derives from a hydride of an adamantane.
COC1=C(C=CC(=C1)C=C)O
0
1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid is a naphthoic acid.
C(C(=O)O)(NC(=O)N)O
0
Dodecyl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It is functionally related to a dodecan-1-ol.
C1=CC=C(C(=C1)C(=O)O)O
0
Ethoheptazine is a member of azepanes.
CC1=C(C(=O)C(=CO1)O)O
0
Pyrimethamine is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has a role as an antimalarial, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antiprotozoal drug. It is an aminopyrimidine and a member of monochlorobenzenes.
C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O
0
Diphosphate(2-) is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).
CCCCC1=CN=C(C=C1)C(=O)O
0
2-methyl-4-chlorophenoxybutyric acid is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.
CCOC(=O)CC1=CC=CC=C1
0
4-Ethyl-o-xylene is a member of toluenes.
C1C(O1)COC2=CC(=CC=C2)OCC3CO3
0
P-Ethylacetophenone is an aromatic ketone.
CC(=O)CC(=O)NC1=CC=C(C=C1)Cl
0
2-Phenylpropyl acetate is a member of benzenes.
CC(CCN1CCOCC1)OC(=O)C2(CCOCC2)C3=CC=CC=C3
0
N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine is an aminopyridine.
CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C
0
Ganoine is an arenecarbaldehyde.
C1=CC(=CC=C1N)[As](=O)(O)O
0
8-Hydroxy-2,3,4-trichlorodibenzofuran is a member of dibenzofurans.
CC(C)(C)C1CCC(=O)CC1
0
2-thiophenecarboxylic acid (4-acetamidophenyl) ester is a member of phenols and a benzoate ester.
CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N
0
2-[(4-methoxyphenyl)formamido]acetic acid is a N-acylglycine. It is functionally related to a N-benzoylglycine.
C1CSC2=NC(=CN21)C3=CC=C(C=C3)Cl
0
Octamylamine is a secondary amino compound.
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=CC=CC=C35
0
Chrysen-1-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 1 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.
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C
0
2-Methyl-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole is a member of pyrroles.
C(CC(=O)O)C(C(=O)O)N=C(N)N
0
Tyloxapol is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.
CC(C)NP(=O)(NC(C)C)F
0
1-(2-hydroxy-1-methylethyl)-2,2-dimethylpropyl 2-methylpropanoate is a carboxylic ester.
COC1=CC(=CC(=C1OC)OC)CCN
0
Benzo[c]phenanthren-3-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite.
CC(C)NCC(C1=CC(=CC(=C1)O)O)O
0
3-O-Methyl-a-methyldopamine is a member of amphetamines.
CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC
0
Alloclamide hydrochloride is a carbonyl compound and an organohalogen compound.
COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC
0
2,6-Pipecoloxylidide is an amino acid amide.
C[Si](C)(C)O[Si](C)(C)C
0
Pimprinethine is a member of indoles.
CCOC(=O)CCCCCCCCC(=O)OCC
0
Cis-p-Menthane-1,7,8-triol is a p-menthane monoterpenoid.
CCCCCCCCCCCCCCCC(=O)OCCCC
0
3-amino-5-hydroxybenzoic acid is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate.
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
0
Calcium titanate is a calcium salt with the formula CaTiO3, generally obtained in the form of the mineral perovskite.
CCCCCCCCCCCCCC(=O)OC(C)C
0
2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine is a diarylmethane.
C1C(N=C(S1)N)C(=O)O
0
(+)-Alantolactone is a sesquiterpene lactone.
CC(=O)NC1=CC(=C(C=C1)Cl)Cl
0
4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile is an imidazopyridine.
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl
0
LSM-1636 is a member of carbazoles.
C[N+](C)(C)CCP(=O)(O)O
0
Tinazoline is a member of indoles.
CS(=O)C1=CC=C(C=C1)O
0
2-(Methylthio)-1,3-benzothiazol-6-amine is a member of benzothiazoles.
CC(=C)C1CCC2(C(C1)O2)C
0
4'-(salicylideneamino)acetanilide is an anilide and a member of acetamides.
C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]
0
Noralfentanil is an anilide.
CCN(CC)CCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2
0
Ethylenediamine-N,N'-di-a-butyric acid is an alpha-amino acid.
C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N
0
4-Hydroxyphenobarbital is a member of barbiturates.
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
0
4'-(4-fluorophenyl)acetanilide is a biphenyl that is 1,1'-biphenyl substituted by a fluoro group at position 4 and a acetylamino group at position 4'. It induces neoplastic lesions in rats. It has a role as a carcinogenic agent. It is a member of biphenyls, a member of monofluorobenzenes, a N-acetylarylamine and a secondary carboxamide.
CCCOC(=O)CN1C=C(C(=O)C(=C1)I)I
0
Isoxathion is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It is functionally related to a 5-phenylisoxazol-3-ol.
C1C2CC3CC1CC(C2)(C3)N4C=CN=C4
0
4-amino-2,6-dinitrotoluene is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a fungal xenobiotic metabolite and a marine metabolite.
C1CN2CCC1C(=O)C2(CO)CO
0
Acetamidoeugenol is a member of methoxybenzenes.
CN1C2=C(CCNCC2)C3=CC=CC=C31
0
4-methylquinoline is a methylquinoline carrying a methyl substituent at position 4. It has a role as a mutagen.
C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O
0
Chromone is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.
CC1=CC2=CC=CC=C2NC1=O
0
2,5,8-Trimethyl-1-Naphthol is a member of naphthols.
C(CC(CBr)(C#N)Br)C#N
0
Terbumeton is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.
CC1=CC=CC=C1OC(=O)C(C)C
0
PD-146176 is an organic heterotetracyclic compound that is 1H-indole which is ortho-fused to a 2H-1-benzothiopyran group at positions 2-3. It is an inhibitor of 15-lipoxygenase that limits atherosclerotic lesion development in rabbits. It has a role as a ferroptosis inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor and an antiatherogenic agent. It is an organic heterotetracyclic compound, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound.
COC1=C(C=CC(=C1)CC(CO)O)O
0
(2-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a human metabolite and a mouse metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It is functionally related to an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C
0
2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
[SH-].[SH-].[Fe].[Fe+2]
0
2-aminopurine is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.
CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)C
0
12-Oxo-9-octadecynoic acid is a long-chain fatty acid.
C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
0
3-Methyl-3-phenylazetidine is a member of azetidines, a ring assembly and a member of benzenes.
CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
0
Octyl decanoate is a carboxylic ester.
COC1=C(C=CC(=C1)CC(C(=O)O)N)O
0
Versicolin is a benzenetriol.
CN(C)C(=N)N=C(N)N.Cl
0
Phosphorus pentachloride is a phosphorus halide.
CN(C)CCOC(=O)CCC1CCCCC1
0
Thallium sulfate is a metal sulfate in which the counterion is thallium and the ratio of thallium to sulfate is 2:1. It is a rodenticide used to control rats, squirrels, mice, moles, prairie dogs, ants and cockroaches. It is no longer registered for pesticide use in the United States. It has a role as a rodenticide and an insecticide. It is a thallium molecular entity and a metal sulfate. It contains a thallium(1+) and a sulfate.
C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N
0
Naled is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is a dialkyl phosphate, an organophosphate insecticide, an organochlorine compound and an organobromine compound.
COC1=CC=C(C=C1)CCCO
0
Docosan-1-ol is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It is a non-prescription medicine approved by the FDA to shorten healing time of cold sores. It has a role as a plant metabolite and an antiviral drug. It is a long-chain primary fatty alcohol and a docosanol.
CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=C1OC)O
0
2-Propenyl phenylacetate is a member of benzenes.
C12=C(NC(=O)N1)NC(=O)NC2=O
0
3-Methoxyphenylacetic acid is a monocarboxylic acid.
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
0
Ammonium bicarbonate is an organooxygen compound.
COC1=C(C=CC(=C1)C=O)O
0
Nisoxetine is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)N
0
3-Hydroxy-2-acetamidofluorene is a member of fluorenes.
C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
0
Nb-Acetyl-Nb-methyltryptamine is a member of indoles.
CCCCCCCCCCC1CCC(=O)O1
0
2,2-Dimethyl-N-(4-pyridinyl)propanamide is a dihydropyridine.
CCCCCCCCCCCCC1CCC(=O)O1
0
Bornane-2,6-dione is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane.
CCC(=O)CCCCCCCCCCCCCCC(=O)O
0
1-phenyl-1H-1,2,4-triazol-3-ol is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
CCOC(=O)C1=CC=CC=C1
0
10,11-dihydroxy stearic acid is a long-chain fatty acid.
C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
0
Dibromol is an organosulfur compound and a sulfonic acid derivative.
C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
0
4,6-diamino-5-formamidopyrimidine is a member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is an aminopyrimidine and a formamidopyrimidine.
CCOC(=O)CC(=O)C1=CC=CC=C1
0
Alpha-aminosuberic acid is an alpha-amino acid that is octanedioic acid substituted by an amino group at position 2.
CNCC(C1=CC=C(C=C1)O)O
0