anonymous041/ChEBI-Augmented huggingface dataset:
The molecule Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 is A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has the role of metabolite . It has the role of mycotoxin . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as benzochromenone .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)C)O is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.
The molecule CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1 CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1 is an S-glycosyl compound that is 1-thio-beta-L-xylopyranose in which the anomeric hydroxy group is replaced by a 4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl group and the thiol is replaced by a methylsulfanediyl group. It is an inhibitor of SGLT1 and SGLT2 that is approved to reduce the risk of cardiovascular death, hospitalization for heart failure, and urgent heart failure visit in adults with heart failure or type 2 diabetes mellitus, chronic kidney disease, and other cardiovascular risk. It has the role of sodium-glucose transport protein subtype 1 inhibitor . It has the role of hypoglycemic agent . It has the role of antihypertensive agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor . It has the role of cardioprotective agent . It is also related to or classified as C-glycosyl compound , S-glycosyl compound , aromatic ether , monochlorobenzenes .
The molecule [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 [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 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 C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2 C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2 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 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 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 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 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 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 C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O 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 C(CCCC(=O)O)CCC(=O)O 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 [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O 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 C1CC1(N)P(=O)([O-])[O-] 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 NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1 NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1 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 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 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 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 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 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 O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3 O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3 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 CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-] 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 C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl 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 CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1 CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1 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 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 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 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 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 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 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 OC(=O)CCC(N)C OC(=O)CCC(N)C 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 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 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 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 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 is Gladiatoside C2. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule 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 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 CC(C)=CCC\C(C)=C\CNC(=O)C1CC1 CC(C)=CCC\C(C)=C\CNC(=O)C1CC1 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 [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] [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] 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 COC(=O)/C=C\\C(=O)OC 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 O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C is Gibberellin A113. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule OC(=O)CC[C@@H](N)C OC(=O)CC[C@@H](N)C 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 C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O 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 CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O 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 CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3 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 O(CCC)C(=O)C=1OC=CC1 O(CCC)C(=O)C=1OC=CC1 is Propyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .
The molecule [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] [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] 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 CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O 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 C1=CC=C2C=C(C=CC2=C1)C(=O)O 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 CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O 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 CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O 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 [O-]C(=O)Cc1ccccc1 [O-]C(=O)Cc1ccccc1 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 C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O 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 C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)[O-])[NH3+] 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 NC(Cc1ccccc1)C([O-])=O NC(Cc1ccccc1)C([O-])=O 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 C(=O)(N)NS(=O)(=O)NC(=O)N 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 [He++] [He++] 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 OC(CCCCCCCCC(OC)=O)CCCC OC(CCCCCCCCC(OC)=O)CCCC is 10-Hydroxymyristic acid methyl ester. It is also related to or classified as aliphatic alcohol  .
The molecule [Pb+4] [Pb+4] 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 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 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 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 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 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 [H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C [H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C is eudesmane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .
The molecule C1=CC=C2C(=C1)C(=CN2)C([C@@H](C(=O)O)N)O 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 OP(O)(F)=O OP(O)(F)=O is fluorophosphoric acid. It is also related to or classified as fluorine molecular entity , phosphoric acid derivative .
The molecule 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 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 [H+].C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl 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 Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O 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 [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 [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 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 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 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 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 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.