mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a glycine.
The molecule <smiles>CC1=C(C=CC=C1N=C=O)N=C=O</smiles> is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
The molecule <smiles>[O-][N+]([O-])=O.OCC[NH+](CCO)CCO</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has the role of protic solvent. It is also related to or classified as organoammonium salt, ionic liquid.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)O)O)CO)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronic acid]; major species at pH 7.3. It is a carbohydrate acid derivative anion and a polyanionic polymer. It derives from a hyaluronate.
The molecule <smiles>C1=CC(=CC(=C1)O)[N+](=O)[O-]</smiles> is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group.
The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has the role of antioxidant. It has the role of metabolite. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of Hsp90 inhibitor. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CC(=CCC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)C</smiles> is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a geranyl diphosphate.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.C/C(=C/C(=O)C)/O.[Ir]</smiles> is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity.
The molecule <smiles>OC(C1CCCC1)C</smiles> is A secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as cyclopentanes.
The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)NO</smiles> is a N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is a N-substituted amine and an aminobiphenyl. It derives from a biphenyl-4-amine.
The molecule <smiles>CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has the role of herbicide. It has the role of cellulose synthesis inhibitor.  It is also related to or classified as isoxazoles . It is also related to or classified as benzamides.
The molecule <smiles>[1HH]</smiles> is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It contains a proton.
The molecule <smiles>CC(C)C/C(/C(=O)O)=N\O</smiles> is A monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). Its functional parent is isocaproic acid. It is also related to or classified as ketoxime . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)F</smiles> is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound.
The molecule <smiles>CC(C)CCC(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has the role of human metabolite. It is a conjugate acid of isocaproate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O</smiles> is a cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. It is a cyclohexadienediol and an organochlorine compound. It derives from a (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol and a 4'-chlorobiphenyl-2,3-diol.
The molecule <smiles>C(C(=O)C(=O)O)Br</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
The molecule <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1</smiles> is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is also related to or classified as arenesulfonate oxoanion, diamino-1,3,5-triazine.
The molecule <smiles>COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC</smiles> is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]</smiles> is the anhydrous form of the tripotassium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has the role of antibacterial drug. It is a conjugate acid of nafcillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene. It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
The molecule <smiles>[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C\C[C@@H](C)C[C@@H](C)C(\O)=C\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O</smiles> is A very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has the role of calcium ionophore. It has the role of metabolite.  It is also related to or classified as very long-chain fatty acid . It is also related to or classified as enol . It is also related to or classified as polyunsaturated fatty acid, cyclic ether.
The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.
The molecule <smiles>CCC(C)CO</smiles> is A primary alcohol that is  isopentane substituted by a hydroxy group at position 1. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as alkyl alcohol.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (16R)-16-hydroxymargaric acid. It is a conjugate acid of an ascr#30(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C27, very long straight-chain, saturated fatty acid. It has a role as a plant metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptacosanoate.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O</smiles> is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. Its functional parent is N-acetyl-beta-D-muramic acid. It is a conjugate acid of 1,6-anhydro-N-acetyl-beta-muramate. It is also related to or classified as anhydrohexose derivative.
The molecule <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1</smiles> is A diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a conjugate acid of 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine. It is also related to or classified as arenesulfonic acid, diamino-1,3,5-triazine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is a conjugate base of a (9Z,12Z)-3-oxolinoleoyl-CoA.
The molecule <smiles>C1C=CC2C1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8. It is an organic heterotricyclic compound, a member of pyridines, an organofluorine compound and a secondary amino compound.
The molecule <smiles>CCC(C)C</smiles> is an alkane that is butane substituted by a methyl group at position 2. It has the role of refrigerant. It is also related to or classified as alkane .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O</smiles> is a cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and a member of catechols. It derives from a trans-4-coumaric acid.
The molecule <smiles>C[C@](CO)(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is a tautomer of a 2-methyl-L-serine.
The molecule <smiles>Cl[As](Cl)Cl</smiles> is A arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has the role of genotoxin. It is also related to or classified as arsenic molecular entity, pnictogen halide.
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@@H](/C(=C/CC1)/C)O)OC(=O)C3=C)C</smiles> is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
The molecule <smiles>C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O</smiles> is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It derives from a daidzein.
The molecule <smiles>C=1(C(=C(N=C(C1C#N)N)SCC(=O)N)C#N)C2=CC=C(C=C2)OCC3CC3</smiles> is A member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has the role of adenosine A2B receptor agonist. It has the role of anti-inflammatory agent. It has the role of cardioprotective agent.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as cyanopyridine, aromatic ether, aryl sulfide, aminopyridine, cyclopropanes.
The molecule <smiles>CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC</smiles> is an organophosphate insecticide and a dialkyl aryl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.
The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.
The molecule <smiles>[O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O</smiles> is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)OC</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a tiglic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid group. Major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as leukotriene anion.
The molecule <smiles>C1=CNC=CC1=O</smiles> is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.
The molecule <smiles>CCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3 It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate base of a propanoyl-AMP.
The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has a role as a food acidity regulator. It contains a fumarate(2-).
The molecule <smiles>Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1</smiles> is A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has the role of estrogen receptor agonist. It is also related to or classified as nitrile . It is also related to or classified as phenols .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Ikarisoside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has a role as a plant metabolite, an inhibitor, a hallucinogen and a oneirogen. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and an aromatic ether. It derives from an ibogamine. It is a conjugate base of an ibogaine(1+).
The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of 9,11,15-octadecatrienoate. It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)[O-])O</smiles> is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin.
The molecule <smiles>[H][Sn](C)(C)C</smiles> is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has the role of neurotoxin. It is also related to or classified as organotin compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group. It is a member of phenols, a monohydroxybenzoic acid and a methoxybenzoic acid. It derives from a 3-nonaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoate.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.
The molecule <smiles>OS(=O)(=O)c1ccccc1\N=N\c1ccccc1S(O)(=O)=O</smiles> is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a conjugate acid of 2,2'-disulfonatoazobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as arenesulfonic acid.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C</smiles> is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It derives from a naphthalene-1,3,5-trisulfonic acid.
The molecule <smiles>C(C(CO)(O)C)C</smiles> is A  glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It is also related to or classified as glycol .
The molecule <smiles>CCCCNS(=O)(=O)c1ccccc1</smiles> is A sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has the role of neurotoxin. It has the role of plant metabolite. It is also related to or classified as sulfonamide .
The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC</smiles> is A C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. Its functional parent is octadeca-9,11-dienoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, epoxy fatty acid.