mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is A mannofuranose that has L configuration. It is also related to or classified as mannofuranose .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N</smiles> is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC=O</smiles> is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals.
The molecule <smiles>Oc1ccc(cc1O)C(=O)CCl</smiles> is 2-chloro-3',4'-dihydroxyacetophenone. It is also related to or classified as acetophenones, alpha-chloroketone, aromatic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a branched amino heptasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked (1->4), (1->2), (1->6), (1->4) and (1->4), with an alpha-D-mannose linked (1->3) to the beta-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12</smiles> is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It is also related to or classified as quinolines.
The molecule <smiles>C1=CC=C(C=C1)N=C=S</smiles> is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two beta-D-galactose units joined via a (1->3)-linkage. It has the role of epitope. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C(C(C(C(=O)O)O)C(=O)O)[P+](=O)O</smiles> is a 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It is a conjugate acid of a phosphinomethylisomalate(3-).
The molecule <smiles>[Na+].C(/C=C/C([O-])=O)([O-])=O.[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 the role of food acidity regulator. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is an enone, a secondary alcohol and an enol ether.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-tryptophan, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-tryptophan and a L-aspartic acid.
The molecule <smiles>CC1=NC(=CC=C1)C#CC2=CC=CC=C2</smiles> is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene.
The molecule <smiles>[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O</smiles> is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a conjugate acid of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-). It is also related to or classified as N-glycosyl compound . It is also related to or classified as ribose monophosphate, pyrimidone, aminopyrimidine, formamidopyrimidine.
The molecule <smiles>Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> is A ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. Its functional parent is flaviolin. It is a conjugate acid of 3,3'-biflaviolin 2,2'-diolate. It is also related to or classified as ring assembly.
The molecule <smiles>COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O</smiles> is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols.
The molecule <smiles>[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor.  It is also related to or classified as secondary alcohol .  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid, sesquiterpene lactone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3S2)OC)OC)SC)CCN(C)C</smiles> is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has the role of diagnostic agent. Its functional parent is beta-D-galactose. Its functional parent is D-xylopyranose. It is also related to or classified as glycosylxylose.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F</smiles> is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+).
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCN)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O3)CO)O)NC(C)=O)O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]9O[C@@H]([C@@H]([C@@H]([C@H]9O)O[C@]%10(O[C@@]([C@@H]([C@H](C%10)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)[C@H](O8)CO)O)NC(C)=O)O</smiles> is A decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. Its functional parent is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp. It is also related to or classified as glycoside . It is also related to or classified as decasaccharide derivative.
The molecule <smiles>C[N+](C)(C)CC(=O)O</smiles> is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC</smiles> is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C</smiles> is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It derives from a dimethylcarbamic acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12401. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(C1(N(C(=O)C2(SC)CC=3C(N2C1=O)C(OC(=O)C)C=CC3)C)CO)C</smiles> is 6-acetylbis(methylthio)gliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(C(=O)O)O)O</smiles> is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate acid of a glycerate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COP(=O)(C(C(Cl)(Cl)Cl)O)OC</smiles> is a phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a phosphonic ester and an organochlorine compound.
The molecule <smiles>[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 3-oxoicosanoic acid. It is a conjugate acid of a 3-oxoicosanoyl-CoA(4-).
The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C</smiles> is 4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)C)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a butyrate ester, a cyclic ether, a secondary alcohol and an organic heterotricyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=N)=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 hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCCN)N</smiles> is an L-lysine derivative that is the amide obtained by formal condensation of the carboxy group of L-lysine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-lysine derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6S,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O</smiles> is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-L-fucopyranoside. Its functional parent is D-galactopyranose.  It is also related to or classified as beta-L-fucoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)O)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</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a petunidin.
The molecule <smiles>CC(=O)CBr</smiles> is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has the role of lachrymator. Its functional parent is acetone. It is also related to or classified as alpha-bromoketone.
The molecule <smiles>CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N</smiles> is A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has the role of anxiolytic drug. It has the role of central nervous system depressant. It has the role of anticonvulsant. It has the role of sedative. It is also related to or classified as nitrile . It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)O)O)CO</smiles> is a cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of a valienol 1-phosphate(2-).
The molecule <smiles>C=1C=C(C=CC1OS(=O)(=O)O)CCCCC(O)=O</smiles> is 5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate. It is also related to or classified as aryl sulfate, fatty acid derivative.