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4'-hydroxyflavanone is a monohydroxyflavanone and a member of 4'-hydroxyflavanones. | C1=CC2=C(C=C1Cl)SNC2=O | 0 |
Praseodymium acetate is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt. | C1=CC=C(C=C1)C(=O)CBr | 0 |
3-methylbutyl heptanoate is a fatty acid ester. | CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2 | 0 |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether. | CC(C)CCOC(=O)C1=CC=CC=C1O | 0 |
Ximoprofen is a monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has a role as a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid and a ketoxime. It is functionally related to a hydratropic acid. | C1OC2=C(O1)C=C(C=C2)CCC=O | 0 |
Alpha-sulfophenylacetic acid is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It is functionally related to a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate. | CCC(CCCCCCCCCCCCCCC(=O)O)O | 0 |
4-propylbenzoic acid is an alkylbenzene. | C(C(C(C(C(C(CO)O)O)O)O)O)O | 0 |
3,4-Dichlorobenzamide is a dichlorobenzene. | C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O | 0 |
9-Eicosenoic acid is a long-chain fatty acid. | CCC(=O)OC1=C(OC=CC1=O)C | 0 |
3-hydroxylauric acid is a medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It is functionally related to a dodecanoic acid. It is a conjugate acid of a 3-hydroxylaurate. | CC1(CCC(CC1O)C(C)(CO)O)O | 0 |
Alloxanoic acid 4tms NIST is an imidazolidine-2,4-dione. | C1CC(C=C1)CCCCCCCCCCC(=O)O | 0 |
3,4-Dimethylbenzamide is a member of benzamides. | CC1=CC(=C(C(=C1C(=O)OC)O)C)O | 0 |
3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate. | COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O | 0 |
Tetracosane is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component. | C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O | 0 |
Diisopropylamine dichloroacetate is an organohalogen compound and a carboxylic acid. | CCCCOC(=O)C1=CC=CC=C1C(=O)O | 0 |
Glycyclamide is a sulfonamide. | CC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)N | 0 |
Meldonium is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has a role as a cardioprotective agent, a neuroprotective agent and an EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor. | CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC | 0 |
Pretilachlor is an anilide. | C1COP(=O)(NC1OO)N(CCCl)CCCl | 0 |
CAR(3:0(Me2)) is an O-acylcarnitine. | CCCCCCOC1=CC=C(C=C1)N | 0 |
Isoindolin-1-one is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam. | Cl[Ir-2](Cl)(Cl)(Cl)(Cl)Cl | 0 |
Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone. | CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C | 0 |
T1801 A is a member of hydroquinones. | C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O | 0 |
2-Amino-3-hydroxy-15-methyl-1-hexadecanesulfonic acid is an organosulfonic acid. | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O | 0 |
Hentriacontan-16-one is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane. | CC1=CCC(CC1)C(C)(C)O | 0 |
LY201116 is a member of benzamides. | C=C1C=NC2=CC=CC=C12 | 0 |
Troxipide is a member of benzamides. | C1=CC=C2C(=C1)C(=NN2)N | 0 |
2-imino-3-(indol-3-yl)propanoic acid is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate. | CC(C)(C)C1=CC=C(C=C1)CO | 0 |
Benzathine is a diamine. It is a conjugate base of a benzathine(1+). | CCOC(=O)C1=CC=C(C=C1)N | 0 |
Aminitrozole is an aromatic amide and a member of acetamides. | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 0 |
Aramite is an alkylbenzene. | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 | 0 |
Ecothiopate is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion. | C1=CC=C(C=C1)CN=C=S | 0 |
Alpha-Bisabolol is a sesquiterpenoid. | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 | 0 |
Convolvine is a methoxybenzoic acid. | C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N | 0 |
Phetharbital is a member of barbiturates. | COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 | 0 |
3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound. | CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC | 0 |
Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It is functionally related to an isophorone. | C[N+]1=CC=CC(=C1)OC(=O)N(C)C | 0 |
Probenazole is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It is functionally related to a saccharin. | C1=CC=C2C=C(C=CC2=C1)S | 0 |
4-Chloro-4'-biphenylol is a member of biphenyls and a member of monochlorobenzenes. | CC(CC1=CC=CC=C1)NCCC#N | 0 |
2-amino-5-chlorophenol is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is a member of phenols, a primary amino compound and a member of monochlorobenzenes. | CCCCCCCCC(CCCCCCCCCCC(=O)O)O | 0 |
PAP is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It is functionally related to an aniline and a glycerol. | CN(C)S(=O)(=O)NC1=CC=CC=C1 | 0 |
3-methylhypoxanthine is a methylhypoxanthine that is hypoxanthine with the methyl group at position 3. | C1COC(=O)C2=CC=CC=C21 | 0 |
LSM-3520 is a member of pyrazoles and a ring assembly. | CC1CCC23C1CC(C2(C)C)CCC3C | 0 |
2,6-diamino-7-hydroxy-azelaic acid is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid. | CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1 | 0 |
Methfuroxam is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide. | CCCCCCOC1=CC=C(C=C1)O | 0 |
Mecarphon is a dicarboximide. | C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2 | 0 |
Rubiadin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite. | C1CCC(CC1)N=C=NC2CCCCC2 | 0 |
3-hydroxyquinuclidine-3-carbonitrile is a member of quinuclidines. | CCCCCCCCC(=O)CCCCCCCC | 0 |
Tridihexethyl is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug. | CCCCCCCCC1C(O1)CCCCCCCC(=O)O | 0 |
Monomethyl phthalate is a methyl ester and a phthalic acid monoester. | C1=CC(=CC=C1CC(=O)O)Cl | 0 |
4-bromobenzoate is a bromobenzoate that is the conjugate base of 4-bromobenzoic acid; major microspecies at pH 7.3. It is functionally related to a benzoate. | C[N+](C)(C)CC(C1=CC(=C(C=C1)O)O)O | 0 |
4,5,6-trimethyl-3-pentadecylcatechol is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen. | [C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ni] | 0 |
2-hexyl-5-pentylresorcinol is a dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and pentyl respectively. | CCCCCCCCCCCCCCCCCC(=O)OCCCC | 0 |
4-acetamidotoluene is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It is functionally related to a p-toluidine. | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-] | 0 |
P-Tolyl isobutyrate is a benzoate ester and a member of phenols. | CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC | 0 |
4-methoxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene. | CN1C(=C)C(=O)N2C3=CC=CC=C3C=C2C1=O | 0 |
5,6-dihydroxyindole-2-carboxylic acid is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome. | CCC(=O)OCCC1=CC=CC=C1 | 0 |
N-phosphotaurocyamine is the N-phospho derivative of taurocyamine. It is functionally related to a taurocyamine. It is a conjugate acid of a N-phosphonatotaurocyamine(2-). | CC(=O)OCCCC1=CC=CC=C1 | 0 |
Diethyl malate is a malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has a role as a metabolite. | C1C(O1)COC2=CC=CC=C2 | 0 |
Trisodium phosphate is a sodium phosphate. | CC(=O)CC1=CC=C(C=C1)OC | 0 |
Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol. | CCC(=O)OCC1=CC=CC=C1 | 0 |
1,2-dihydrostilbene is a diphenylethane that is the 1,2-dihydro derivative of stilbene. | CCCCCCCCCCCCCC(=O)OCC | 0 |
Bis(2-ethylhexyl) adipate is a diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has a role as a plasticiser. It is a diester, a carboxylic ester and a member of dicarboxylic acids and O-substituted derivatives. It is functionally related to a 2-ethylhexan-1-ol and an adipic acid. | CCCCCCCCCCCCCC(=O)OC | 0 |
3-(4-methoxyphenoxy)propanoic acid is an aromatic ether and a carboxylic acid. | CCCCCC(=CC1=CC=CC=C1)C=O | 0 |
O-methyltyrosine is a tyrosine derivative that is tyrosine in which the hydroxy group at position 4 of the phenyl ring is substituted by a methoxy group. It is a tyrosine derivative and a monomethoxybenzene. It is functionally related to a tyrosine. | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O | 0 |
Nicorandil is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It is functionally related to a nicotinamide. | CCOCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N | 0 |
2-phenylethanaminium is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine. | C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] | 0 |
5,7,3'-Trihydroxyflavanone is a member of flavanones. | CCC(C)C1=CC=C(C=C1)O | 0 |
5-(Hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is an oxacycle. | COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC | 0 |
2,2'-(3-methylcyclohexane-1,1-diyl)diacetic acid is a dicarboxylic acid. | CC(C)C1CCC2(C1C3C2CCC3=C)C | 0 |
Tetratriacontane is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite. | C(C(COP(=O)(O)O)O)OP(=O)(O)O | 0 |
Selenate is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate. | COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O | 0 |
Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite, a geroprotector and a mutagen. It is a purine alkaloid and a trimethylxanthine. | [O-]P(=O)([O-])[O-] | 0 |
Camphor is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone. | C1C(C(C(CC1(C(=O)O)O)O)O)O | 0 |
Carbamazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has a role as an anticonvulsant, an EC 3.5.1.98 (histone deacetylase) inhibitor, a mitogen, a glutamate transporter activator, an antimanic drug, an analgesic, a non-narcotic analgesic, an environmental contaminant, a xenobiotic, a drug allergen and a sodium channel blocker. It is a dibenzoazepine and a member of ureas. | COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O | 0 |
Carbazochrome is a member of indoles. It is functionally related to a semicarbazide. | C1=CC(=C(N=C1)C(=O)O)C(=O)O | 0 |
1-palmitoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate. It is functionally related to a dihydroxyacetone. It is a conjugate acid of a 1-palmitoylglycerone 3-phosphate(2-). | CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC | 0 |
Anacardic acid is a hydroxybenzoic acid that is salicylic acid substituted by a pentadecyl group at position 6. It is a major component of cashew nut shell liquid and exhibits an extensive range of bioactivities. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer, a neuroprotective agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent, an antibacterial agent, an anti-inflammatory agent and a plant metabolite. It is a hydroxybenzoic acid and a hydroxy monocarboxylic acid. It is functionally related to a salicylic acid. | CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C | 0 |
TOAC is a piperidinemonocarboxylic acid and a member of aminoxyls. | CCCCNC1=C2CCCCC2=NC3=CC=CC=C31 | 0 |
Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a geroprotector. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene. | C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-] | 0 |
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]acetamide is a member of indoles, a trifluoroacetamide and a secondary carboxamide. | COC1=C(C(=O)NC2=CC=CC=C21)OC | 0 |
2-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes. | CC1=CC=C(C=C1)[N+](=O)[O-] | 0 |
Cyclo(D-Phe-L-Pro) is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid. | C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br | 0 |
2-(2-phenylethyl)chromone is a member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a member of benzenes. It is functionally related to a chromone. | CCN1C(=O)C=C(N(C1=O)CC=C)N | 0 |
Trioxsalen is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug. | C1=C(C(C(C1N2C=NC3=C(N=CN=C32)N)O)O)CO | 0 |
Tripelennamine is an aromatic amine. | C1=CC(=C(C=C1N)[N+](=O)[O-])F | 0 |
Triton X-100 is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant. | C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F | 0 |
Tropicamide is a member of acetamides. | C1=CC(=C(C(=C1)F)O)O | 0 |
Lapachol is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae. It has a role as a plant metabolite, an antineoplastic agent, an antibacterial agent and an anti-inflammatory agent. It is a hydroxy-1,4-naphthoquinone and an olefinic compound. | [O-]S(=O)S(=O)(=O)[O-] | 0 |
Beta-lapachone is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones. | COC1=CC(=NC(=C1)C2=CC=CC=N2)C=NO | 0 |
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid is an aromatic amine. | CC(=O)NCCS(=O)(=O)O | 0 |
N-acetylamphetamine is a member of amphetamines. | C(CC(=O)O)C(CC(=O)C(=O)O)O | 0 |
Chlorfenprop-methyl is a member of monochlorobenzenes. | C[N+]1(CCCC1C(=O)[O-])C | 0 |
Trimethyl(phenylimino)phosphorane is a member of benzenes. | C[N+]1(CCCC1C(=O)O)C | 0 |
8-Hydroxycarvotanacetone is a p-menthane monoterpenoid. | C(CC(=O)C(=O)O)CN=C(N)N | 0 |
3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid. | CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1 | 0 |
Tryptophan is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion. | C1=C(C=C(C(=C1O)O)Cl)Cl | 0 |
Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium. | C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl | 0 |
Tyrosine is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It is functionally related to a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-). | CN(C=O)C(=O)CSP(=S)(OC)OC | 0 |
4-Morpholinobenzonitrile is a member of morpholines. | CCCC(=O)OCCC1=CC=CC=C1 | 0 |
Stepronin is a N-acyl-amino acid. | CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2 | 0 |
Subsets and Splits