mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)O</smiles> is A member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has the role of mammalian metabolite. It is a conjugate acid of prostaglandin A3(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as prostaglandins A .
The molecule <smiles>C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2</smiles> is an azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as cyclic ether, pyrazolopyrimidine, azamacrocycle.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO</smiles> is Matteucinol 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O</smiles> is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O</smiles> is A benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum as well as being one of the two most important compounds belonging to the group of Altenaria mycotoxins. It has the role of mycotoxin. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is alternariol. It is also related to or classified as aromatic ether, benzochromenone.
The molecule <smiles>C(CCCC(=O)O)CCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate.
The molecule <smiles>[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1CC1(N)P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(2-). It is a conjugate base of a 1-aminocyclopropylphosphonate(1-).
The molecule <smiles>NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1</smiles> is an aminopiperidine that is piperidine substituted by 7H-pyrrolo[2,3-d]pyrimidin-4-yl, amino, and [(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]aminocarbonyl groups at positions 1, 4, and 4, respectively. It is a pan-AKT kinase inhibitor used in combination with fulvestrant for the treatment of adult patients with hormone receptor (HR)-positive, human epidermal growth factor receptor 2 (HER2)-negative, locally advanced or metastatic breast cancer with one or more PIK3CA/AKT1/PTEN-alterations. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol . It is also related to or classified as pyrrolopyrimidine, aminopiperidine, piperidinecarboxamide, monochlorobenzenes.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species 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 nucleotide-sugar oxoanion.
The molecule <smiles>C[C@H](CCC=C1CC1)[C@H]2CC[C@@H]3[C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C</smiles> is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3</smiles> is 5,6-Dihydroxy-4'-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a methyl aklanonate.
The molecule <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group  at position 3 of the isochromene ring with a 4-carboxybutyl group. It has the role of hapten. Its functional parent is ochratoxin A. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound .   It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as isochromanes, diastereoisomeric mixture.
The molecule <smiles>CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1</smiles> is an imidazopyrazole that is 1,6-dihydroimidazo[4,5-c]pyrazole substituted by 4-methylbenzyl and 4-{4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}phenyl groups at positions 1 and 5, respectively. It is a novel inhibitor of the Hedgehog signaling pathway. It has the role of Hedgehog signaling pathway inhibitor. It is also related to or classified as tertiary carboxamide . It is also related to or classified as imidazopyrazole, indoles, toluenes, N-acylpiperazine, N-arylpiperazine.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)NC(=O)C)CO)O)O</smiles> is a branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC(=O)CCC(N)C</smiles> is 4-amino-pentanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)C=2C(OC)=CC=CC2)[C@@H]1OC=3C=C4OC(=C(O)C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)C</smiles> is Gladiatoside C2. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CNC(=O)C1CC1</smiles> is an N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide in which the double bond at position 2 adopts an E-configuration. It has the role of flavouring agent. It is also related to or classified as N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide .
The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as organic anion.
The molecule <smiles>COC(=O)/C=C\\C(=O)OC</smiles> is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol.
The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A113. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>OC(=O)CC[C@@H](N)C</smiles> is 4S-aminopentanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It derives from a 2-naphthol.
The molecule <smiles>CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O</smiles> is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively.  It is also related to or classified as beta-lactam . It is also related to or classified as guanidines, azetidinecarboxylic acid, N-carbamoylpiperazine.
The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3</smiles> is a dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
The molecule <smiles>O(CCC)C(=O)C=1OC=CC1</smiles> is Propyl 2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has the role of bacterial metabolite. It is a conjugate acid of nocamycin E(2-).    It is also related to or classified as enol . It is also related to or classified as tetramic acids, monocarboxylic acid, organic heterotricyclic compound, spiroketal, gamma-lactam, olefinic compound.
The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O</smiles> is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate base of a tetradecyl sulfate.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C(=O)O</smiles> is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate.
The molecule <smiles>CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-amine in which the amino hydrogens are replaced by 3-[(1R)-1-carboxypropoxy]benzyl and 3-(4-methoxyphenoxy)propyl groups. It is a selective peroxisome proliferator-activated receptor (PPAR)-alpha agonist that is used for the treatment of hyperlipidaemia. It has the role of antilipemic drug. It has the role of hepatoprotective agent. It has the role of PPARalpha agonist. It is also related to or classified as monocarboxylic acid, aromatic amine, tertiary amino compound, 1,3-benzoxazoles, methoxybenzenes.
The molecule <smiles>[O-]C(=O)Cc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is a tautomer of a (2S,3S)-beta-methylphenylalanine.
The molecule <smiles>NC(Cc1ccccc1)C([O-])=O</smiles> is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion, aromatic amino-acid anion.
The molecule <smiles>C(=O)(N)NS(=O)(=O)NC(=O)N</smiles> is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor.
The molecule <smiles>[He++]</smiles> is helium(2+). It is also related to or classified as monoatomic dication . It is also related to or classified as monoatomic helium.
The molecule <smiles>OC(CCCCCCCCC(OC)=O)CCCC</smiles> is 10-Hydroxymyristic acid methyl ester. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>[Pb+4]</smiles> is lead(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as lead cation.
The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C=C4OC(=C(O[C@@H]5OC[C@@](O)([C@H]5O)CO)C(=O)C4=C(O)C3)C6=CC=C(O)C=C6)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C</smiles> is Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C</smiles> is eudesmane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C([C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-tryptophan.
The molecule <smiles>OP(O)(F)=O</smiles> is fluorophosphoric acid. It is also related to or classified as fluorine molecular entity, phosphoric acid derivative.
The molecule <smiles>CCCCCC/C=C\\C=C\\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 (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA.
The molecule <smiles>[H+].C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of a (R)-isoconazole. It is an enantiomer of a (S)-isoconazole(1+).
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is A nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is also related to or classified as nucleoside 3'-phosphate(2-) .
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-alpha-D-glucose. It is a conjugate acid of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.
The molecule <smiles>CCCCC(C)/C=C(\\C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide.
The molecule <smiles>CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N.Cl</smiles> is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It contains a (2R,3S)-EHNA(1+).
The molecule <smiles>N=C=O</smiles> is A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a conjugate acid of cyanate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>NCCCCNCCCN</smiles> is A triamine that is the 1,5,10-triaza derivative of decane. It has the role of autophagy inducer. It has the role of geroprotector. It has the role of fundamental metabolite. It is also related to or classified as triamine . It is also related to or classified as polyazaalkane.
The molecule <smiles>CCCCCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has the role of surfactant. Its functional parent is octanoic acid. It is a conjugate acid of 2-oxooctanoate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]P([O-])(F)=O</smiles> is fluoridophosphate. It is also related to or classified as fluorine molecular entity, phosphoric acid derivative.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.N.N.N.[Pt]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of dGMP and one molecule of ammonia.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE.
The molecule <smiles>Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has the role of antiseptic drug. It has the role of fixative. It has the role of explosive. Its functional parent is phenol. Its functional parent is 1,3,5-trinitrobenzene. It is a conjugate acid of picrate anion. It is also related to or classified as C-nitro compound.