description
stringlengths 21
773
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
---|---|---|
Triacontane is a straight-chain alkane with 30 carbon atoms. It has a role as an animal metabolite. | C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O | 0 |
Palmityl acetate is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It is functionally related to a hexadecan-1-ol. | C[Si](C)(C)N[Si](C)(C)C | 0 |
2-(1-methyl-3-indolyl)ethanamine is a member of tryptamines. | CCCCCCCCCCCCCCC(=O)O | 0 |
Terodiline is a diarylmethane. | C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N | 0 |
4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid is a dioxo monocarboxylic acid that is benzene in which the hydrogens at position 1, 2 and 3 are replaced by 3-carboxy-3-oxopropanoyl, amino and hydroxy groups, respectively. It is a by-product of tryptophan metabolism. It has a role as a rat metabolite. It is a dioxo monocarboxylic acid, a substituted aniline and a member of phenols. It is a conjugate acid of a 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate. | CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl | 0 |
Quinupramine is a dibenzooxazepine. | CC1=CC(=CC=C1)C(=O)C2=CC(=C(C=C2)OC)C | 0 |
Ammelide is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. | CC(=O)C1=CC(=C(C=C1)OC)OC | 0 |
Dibenzothiophene is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent. | C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O | 0 |
Cinchocaine is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether. | C1=CC(=C(N=C1)C(=O)O)O | 0 |
Methyl arachidate is a fatty acid methyl ester. | C1CNC2=CC(=C(C=C21)O)O | 0 |
7-isopropyl-4-methyloxepan-2-one is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively. | C1=CC=C2C(=C1)N(C3=C(S2=O)C=CC(=C3)Cl)CCCN | 0 |
Isoamyl p-anisate is a methoxybenzoic acid. | CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl | 0 |
Protocatechiuc acid 4-O-sulfate is an aryl sulfate. | CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl | 0 |
Hexyldecanoic acid is a medium-chain fatty acid. | CC1(CCC(CC1)C(C)(C)O)O | 0 |
Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate. | C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O | 0 |
Decyl octanoate is a carboxylic ester. | CC1=CC(=C(C=C1)NC2=NC=CS2)O.Cl | 0 |
3-Hydroxy-alpha-methyl-DL-tyrosine is a monocarboxylic acid and a member of benzenes. | CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 | 0 |
3,6,8-Trimethylallantoin is an imidazolidine-2,4-dione. | COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC | 0 |
3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an organooxygen compound. | C(=O)(C(=O)C(=O)O)C(=O)O | 0 |
Clazolimine is a member of imidazolidines. | C1=CC=C2C(=C1)C=CC3=C2C(=CC=C3)O | 0 |
Ethyl pentadecanoate is a fatty acid ester. | CCCCCCCCCCCCCCC(C(=O)O)Br | 0 |
Biphenyl-2-ol is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl. | C1=CN=CC2=C1C=CN=C2 | 0 |
Anthrone is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol. | C1=CN=CC2=C1C=NC=C2 | 0 |
1,3,11-Tridecatriene-5,7,9-triyne is an enyne. | CN(CCC1CCCCC1)CCC2CCCCC2 | 0 |
Tuberin is a member of methoxybenzenes. | CC(C)C12CCC(=C)C1C2 | 0 |
5-hydroxyimidazole-4-acetic acid is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of a 5-hydroxyimidazole-4-acetate. | CCCCCCCCOC(=O)C1=CC=C(C=C1)O | 0 |
2,6-Dimethyl-7-octene-2,6-diol is a tertiary alcohol. | CC1(CC(C(N1[O])(C)C)C#N)C | 0 |
Diosphenol is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol. | COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2 | 0 |
Methoxamine hydrochloride is a dimethoxybenzene. | CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C | 0 |
Methoxamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist. | CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl | 0 |
N-methyltryptamine is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It is functionally related to a tryptamine. It is a conjugate base of a N-methyltryptaminium. | CC(C1OCCO1)C2=CC=CC=C2 | 0 |
N,N-dimethyltryptamine is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It is functionally related to a tryptamine. It is a conjugate base of a N,N-dimethyltryptaminium. | COC1=CC(=CC(=C1O)OC)C(=O)CO | 0 |
1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid. | C1=CC=C(C=C1)OCCC(=O)O | 0 |
2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene. | CCCOC1=CC=C(C=C1)C#N | 0 |
2-bromodecanoic acid is a bromo fatty acid that is decanoic acid carrying a single bromo substituent at position 2. It is a bromo fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a 2-bromocarboxylic acid. | CCCCCC(CCCCCCCCCCCCCC(=O)O)O | 0 |
Antazoline is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines. | COC(=O)C1=C(C=CC(=C1)O)O | 0 |
Sotalol is a sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of ethanolamines, a secondary amino compound, a secondary alcohol and a sulfonamide. It is a conjugate base of a sotalol(1+). | C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl | 0 |
Methyl henicosanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It is functionally related to a henicosanoic acid. | C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O | 0 |
3-(Carboxymethyl)-3-hydroxypentanedioic acid is a carbonyl compound. | C1CCC(=CC1)C(=O)NCC(=O)O | 0 |
Guaiacol sulfate is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate and a monomethoxybenzene. It is functionally related to a catechol. It is a conjugate acid of a guaiacol sulfate(1-). | C1=CC=C(C=C1)C(=O)NCCCCN=C(N)N | 0 |
3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid. | C1=C(NC(=O)NC1=O)C(=O)O | 0 |
4,6,8-trimethyl-1-nonene is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene. | CC(C(=O)O)SCC1=CC=CC=C1 | 0 |
3-amino-2-(4-chlorophenyl)-2-hydroxy-1-propanesulfonic acid is an organochlorine compound. | C(COP(=O)(O)O)C(C(=O)O)N | 0 |
2-methylserotonin is a member of tryptamines. It has a role as a serotonergic agonist. It is functionally related to a serotonin. | C(COC(=O)CCC(=O)O)C(C(=O)O)N | 0 |
2-aminoethoxydiphenylborane is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound. | C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O | 0 |
3,4-Methylenedioxyamphetamine is a member of benzodioxoles. | C(C(=O)C(=O)O)C(=O)O | 0 |
Pentifylline is an oxopurine. | C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O | 0 |
2-(hydroxymethyl)anthraquinone is an anthraquinone. It has a role as a metabolite. | C1=CC=C(C=C1)C(CC(=O)O)N | 0 |
3-(2-chloro-10-phenothiazinyl)-N-methyl-1-propanamine is a member of phenothiazines. | COC1=CC=CC=C1OC(=O)CC2=CC=CC=C2 | 0 |
2-aminophenyl hydrogen sulfate is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It is functionally related to a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate. | COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N | 0 |
(+)-O-Methylarmepavine is a member of isoquinolines. | C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Triazolopropionic acid is a ring assembly and a member of triazoles. | CC(C)OP(=O)(O)OC(C)C | 0 |
Methyltetrahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. | CN1C2=CC=CC=C2N=C1N | 0 |
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative. | COC1=CC=CC(=C1)C=CC(=O)O | 0 |
Demeton-S is an organothiophosphorus compound. | CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 | 0 |
Desmedipham is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is functionally related to a phenylcarbamic acid. | CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O | 0 |
3-Chloro-4-fluorophenol is a halophenol and an organofluorine compound. | C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O | 0 |
2-Hydroxydecanedioic acid is a carbonyl compound. | CNC1(CCCC(C1=O)O)C2=CC=CC=C2Cl | 0 |
Anthralin is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It is functionally related to an anthrone. It is a tautomer of an anthracene-1,8,9-triol. | C1COP(=O)(N(C1O)CCCl)NCCCl | 0 |
Antipyrine is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant. | CC(OC1=CC=C(C=C1)O)(P(=O)(O)O)P(=O)(O)O | 0 |
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It is functionally related to a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-). | CN(C)C(=O)NC1=CC=C(C=C1)Cl | 0 |
Trimellitic anhydride is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It is functionally related to a phthalic anhydride and a trimellitic acid. | C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31 | 0 |
Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It is functionally related to a mandelic acid and a 3,3,5-trimethylcyclohexanol. | C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)NC=O | 0 |
Cyclobenzaprine is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene. | COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC | 0 |
Cyclocreatine is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid. | COC1=CC(=C(C=C1)O)C=O | 0 |
4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione is a member of piperidones. | C1CN1C2=CC(=O)C(=CC2=O)N3CC3 | 0 |
4-Ethyl-2-methylphenol is a hydroxytoluene. | CC(=O)OCCOCCOC(=O)C | 0 |
Glycerol 1,2-diacetate is a 1,2-diglyceride. | CC(=O)NC1=C(NC(=O)N(C1=O)C)NC=O | 0 |
5-(hydroxymethyl)benzene-1,3-diol is a member of resorcinols. | CC(=O)NC(CCSC)C(=O)O | 0 |
3-Methyluridine is a pyrimidine nucleoside. | C1(C(C(C2C(C1O)O2)O)O)O | 0 |
Chimaphylin is a member of 1,4-naphthoquinones. | C1=CC2=C3C(=C1)C4=CC=CC5=C4C3=C(C=C2)C=C5 | 0 |
8-methyl-octadecanoic acid is a long-chain fatty acid. | C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC=C54 | 0 |
Carboxytolbutamide is a sulfonamide. | C1C=CC2=CC=CC3=C2C1=CC=C3 | 0 |
Tebutam is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. | C1C2=C(C3=CC=CC=C31)C4=CC=CC=C4C=C2 | 0 |
Dithionic acid is a sulfur oxoacid. It is a conjugate acid of a dithionate(1-). | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O | 0 |
7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is a diterpenoid. | CC(=O)NC1(CCCC1)C(=O)O | 0 |
Ipronidazole is a C-nitro compound and a member of imidazoles. | CCCCCCCCCCOC(=O)CCC | 0 |
1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene is a diarylmethane. | CCCCNS(=O)(=O)C1=CC=CC=C1 | 0 |
1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol is an organic amino compound and a member of benzenes. | CC(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C | 0 |
Fosthietan is a phosphoric ester. | CC(=O)CCC1=CC=C(C=C1)OC(=O)C | 0 |
Benserazide hydrochloride is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+). | COC1=CC2=C(C=C1)NC=C2C=O | 0 |
4-n-Pentylphenol is a member of phenols. | C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O | 0 |
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a secondary alcohol. | CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO | 0 |
Barium sulfate is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt, a metal sulfate and an inorganic barium salt. | C1=CC(=C(C=C1CC=O)O)O | 0 |
Monoethylglycinexylidide is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite. | CCCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O | 0 |
Sudan Brown RR is a member of azobenzenes. | C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO | 0 |
Beta-(methylenecyclopropyl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It is functionally related to a pyruvic acid. | CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 | 0 |
N-gamma-Acetyl-N-2-Formyl-5-Methoxykynurenamine is an aromatic ketone. | C1=C(C=C(C(=C1Br)O)Br)O | 0 |
SB 200646 is a member of indoles. | C1C(OCC(O1)C[Hg]I)C[Hg]I | 0 |
7-(diethylamino)-1-benzopyran-2-one is a member of coumarins. | C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 | 0 |
Acetaldehyde diisoamyl acetal is an acetal. | CC(=O)NCCC1=CC(=C(C=C1)O)O | 0 |
6-hydroxypseudooxynicotine is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It is functionally related to a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+). | C1=CC=C2C(=C1)N=CS2 | 0 |
N-acetylisatin is an indoledione consisting of isatin carrying an N-acetyl substituent. It is functionally related to an isatin. | CC1(C(NC(=O)NC1=O)O)O | 0 |
Chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 is a member of pyrazoles and a ring assembly. | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C | 0 |
2-bromo-N-[2-(1H-indol-3-yl)ethyl]acetamide is a member of indoles. | CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC | 0 |
Dimethazan is an oxopurine. | C1=CC=C(C=C1)CCCCCC2=C3C(=CC=C2)NC(=O)C3=O | 0 |
Icosanoic acid is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. 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 an icosanoate. | C1CC2=NC3=CC=CC=C3C(=O)N2C1 | 0 |
Pentacosanoic acid is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate. | CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2 | 0 |
Hexyl dodecanoate is a fatty acid ester. | CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NO | 0 |
Irgarol 1051 is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It is functionally related to a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine. | C1C(N(CS1)N=O)C(=O)O | 0 |