mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is A flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has the role of cofactor. It has the role of prosthetic group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of FAD(3-). It is also related to or classified as vitamin B2, flavin adenine dinucleotide.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\[O-])/C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+]</smiles> is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A.
The molecule <smiles>[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O</smiles> is pyrroloquinoline semiquinone. It is also related to or classified as semiquinone . It is also related to or classified as pyrroloquinoline cofactor, tricarboxylic acid.
The molecule <smiles>CN1CCN(CCCN2C3=CC=CC=C3SC=4C=CC(=CC42)Cl)CC1.C(CS(O)(=O)=O)S(O)(=O)=O</smiles> is prochlorperazine Edisylate is the edisylate salt form of prochlorperazine, a derivative of phenothiazine with antipsychotic and antiemetic properties. Prochlorperazine edisylate blocks postsynaptic dopamine receptors in cortical and limbic areas of the brain, thereby preventing the excess of dopamine in the brain. This leads to a reduction in psychotic symptoms, including hallucinations and delusions. Prochlorperazine edisylate appears to exert its antiemetic activity by blocking the dopamine and histamine receptors in the chemical trigger zone (CTZ) in the brain, thereby relieving nausea and vomiting. It is also related to or classified as organic molecular entity.
The molecule <smiles>OCCCCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. Its functional parent is valerate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O</smiles> is A HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is linoleate. It is also related to or classified as HODE(1-).
The molecule <smiles>O=C1N(CN(CN(C=2N=CN(C21)C)C)C)C</smiles> is Camellimidazole D. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O</smiles> is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.
The molecule <smiles>C=1C=C(C=CC1CN2C=3C=CSC3C(CS2(=O)=O)=O)F</smiles> is 1-[(4-fluorophenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.
The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
The molecule <smiles>c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2</smiles> is triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate. Its functional parent is idramantone. It is also related to or classified as organic salt.
The molecule <smiles>OC(=O)[C@@H]1CCC(=O)N1</smiles> is an optically active form of 5-oxoproline having L-configuration. It has the role of algal metabolite. It is a conjugate acid of 5-oxo-L-prolinate. It is also related to or classified as 5-oxoproline . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>CC(=CC[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C(C)(C)O)C</smiles> is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.
The molecule <smiles>OC=1C(=C(CCCCCC/C=C\CCCCC)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-(8-tridecenyl)benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is riboflavin. It is a conjugate acid of roseoflavin(1-). It is also related to or classified as benzopteridine.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC(=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.
The molecule <smiles>C(C(=O)[C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid.
The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.
The molecule <smiles>CN1CC2=C(C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(=CC6=C2OCO6)O</smiles> is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N(C)C)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>S(OC=1C=C2CCC(OC2=C(C1C)C)(CCC(O)=O)C)(O)(=O)=O</smiles> is gamma-CEHC sulfate. Its functional parent is gamma-CEHC. It is also related to or classified as aryl sulfate.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
The molecule <smiles>C1=CC=C(C=C1)CC#N</smiles> is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
The molecule <smiles>CC1=CC=CC2=CC=CC=C12</smiles> is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite.
The molecule <smiles>O(C12C(O)(CC(O)(C(O)C1=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(O)=CC=C4)C5OC(C(O)CC5)C</smiles> is 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-arginine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. Its functional parent is riboflavin. It is a conjugate acid of 8-demethyl-8-(methylamino)riboflavin(1-). It is also related to or classified as tetrol, aromatic amine, benzopteridine, secondary amino compound.
The molecule <smiles>C1=CC(=C(C(=C1)O)CC(=O)O)O</smiles> is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.
The molecule <smiles>CCCCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCC[NH+]2CC[NH+](C)CC2)C(Cl)=C1O</smiles> is an organic cation obtained by protonation of the two tertiary amino groups of JTE-607 free base. It is a conjugate acid of JTE-607 free base. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)NC)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>[O-][N+](=O)c1cccc2ccccc12</smiles> is A mononitronaphthalene substituted by a nitro group at position 1. It has the role of mouse metabolite. It has the role of environmental contaminant. It is also related to or classified as mononitronaphthalene.
The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is the dianion of 1D-myo-inositol 3-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as myo-inositol phosphate(2-), inositol phosphate oxoanion.
The molecule <smiles>C1CCC(CC1)(C(=O)O)N</smiles> is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid.
The molecule <smiles>C(COCC(COCCO)(COCCO)COCCO)O</smiles> is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.
The molecule <smiles>CCCCN=C=O</smiles> is an isocyanate having a butyl group attached to the nitrogen. It has the role of allergen. It is also related to or classified as isocyanates.
The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)[O-])O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.
The molecule <smiles>CNC(=NC)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. Its functional parent is riboflavin. It is a conjugate acid of 8-amino-8-demethylriboflavin(1-). It is also related to or classified as tetrol, aromatic amine, benzopteridine, primary amino compound.
The molecule <smiles>CC(=O)CCCC(O)=O</smiles> is A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has the role of bacterial xenobiotic metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of 5-oxohexanoate.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as 5-oxo monocarboxylic acid, straight-chain fatty acid, oxo fatty acid.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the furanose form of D-ribose 5-phosphate. Its functional parent is D-ribofuranose. It is a conjugate acid of D-ribofuranose 5-phosphate(2-). It is also related to or classified as D-ribose 5-phosphate.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@@H](C)O</smiles> is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)N</smiles> is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.
The molecule <smiles>C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O</smiles> is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.
The molecule <smiles>IC(I)=CC(OCC)=O</smiles> is Ethyl 3,3-diiodoacrylate. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate.
The molecule <smiles>CN(C)C1=CC=C(C=C1)CC(\N=C/2\C=C(C3CCC3)NN2)=O</smiles> is CP681301. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(=O)O</smiles> is a carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. It is a carbohydrate acid derivative and a monocarboxylic acid. It derives from a D-galactonic acid. It is a conjugate acid of a N-acetyl-D-galactosaminate.
The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(O)C=CC3=O)C)CC(C)C</smiles> is (3E,9E)-5,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C=1(NC=C(C1C)C=C)/C=C/2\N=C(\C=C/3\C(=C(\C(=C\C4=NC(C=C)C(=C4C=C)C)\N3)C)CCC(O)=O)C(=C2C)CCC(O)=O</smiles> is A linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is also related to or classified as linear tetrapyrrole, dicarboxylic acid.
The molecule <smiles>[H]C(=O)CCCC([O-])=O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. Its functional parent is valerate. It is also related to or classified as oxopentanoates .   It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as 5-oxo monocarboxylic acid anion, aldehydic acid anion.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)/C(=C\\C=C\\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O</smiles> is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)C(O)=O</smiles> is Soyasapogenol E base + O-Hex-HexA. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)[O-].[K+]</smiles> is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antimicrobial agent. It contains a clavulanate.
The molecule <smiles>OC12NC(=O)NC1=NC(=O)NC2=O</smiles> is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of 5-hydroxyisouric acid anion. It is also related to or classified as oxopurine.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N.
The molecule <smiles>CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin estolate. It has the role of enzyme inhibitor. It is also related to or classified as aminoglycoside sulfate salt, erythromycin derivative.
The molecule <smiles>C=1(NC=C(C1C)C=C)/C=C/2\[NH+]=C(\C=C/3\C(=C(\C(=C\C4=[NH+]C(C=C)C(=C4C=C)C)\N3)C)CCC([O-])=O)C(=C2C)CCC([O-])=O</smiles> is an  iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is also related to or classified as iminium betaine.
The molecule <smiles>CCCCCC(O)C=C</smiles> is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi. It has the role of insect attractant. It has the role of volatile oil component. It has the role of antimicrobial agent. It has the role of fungal metabolite. It is also related to or classified as medium-chain fatty alcohol, alkenyl alcohol.
The molecule <smiles>C1=CC(=CC2=[N+](C3=C(C=CC(=C3)N)C=C21)CCCC(=O)O)N</smiles> is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-).
The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C(OCCN2CC[NH+](C)CC2)C(Cl)=C1[O-]</smiles> is A zwitterion formed from JTE-607 by transfer of a proton from the hydroxy to the methylated amino group. Major species at pH 7.3. It is also related to or classified as zwitterion .