BASF-AI/PubChemSMILESCanonDescPC · Datasets at Hugging Face

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

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