mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C=CC=C(C1)CCC2=CC=C(C=C2)COC3=C(C=CC=C3)CCN(CCCCC(O)=O)CC4=CC=C(C=C4)C(O)=O</smiles> is A benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of soluble guanylate cyclase activator. It is also related to or classified as benzoic acids, aromatic ether, dicarboxylic acid, tertiary amino compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Isobetanin. Its functional parent is betanidin.  It is also related to or classified as glycoside . It is also related to or classified as betalain.
The molecule <smiles>Oc1c(ccc2ccccc12)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is 2-naphthoate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. It is a N-acyl-L-alpha-amino acid, a glycine derivative and a non-proteinogenic amino acid derivative. It derives from a L-alpha-phenylglycine. It is a conjugate acid of a N-acetyl-L-alpha-phenylglycinate.
The molecule <smiles>CC1=CC(=O)OC(=C1C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-])C</smiles> is 2,4-dimethyl-6-oxo-3-pyrancarboxylic acid (3-nitrophenyl)methyl ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin A4(1-).
The molecule <smiles>N=1C(=NC(=C(C1N)NC(=O)OC)N)C=2C3=C(N(N2)CC=4C(=CC=CC4)F)N=CC(=C3)F</smiles> is A pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator which is used for treatment of chronic heart failure. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of soluble guanylate cyclase activator.  It is also related to or classified as organofluorine compound . It is also related to or classified as carbamate ester, aminopyrimidine, pyrazolopyridine.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14496. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1</smiles> is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It is also related to or classified as piperidines, quaternary ammonium salt.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has a role as a mammalian metabolite. It derives from a L-glutamic acid, a L-alanine and a glycine.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has the role of epitope. It is also related to or classified as oligosaccharide .
The molecule <smiles>OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1</smiles> is an organic 3-carboxyphenyl phosphonate monoester. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It is also related to or classified as aryl phosphonate.
The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 2'-MANT-GDP.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O</smiles> is carindacillin. It is a conjugate acid of carindacillin(1-). It is also related to or classified as penicillin .
The molecule <smiles>C=1(C(=CN=C(N1)C=2C=C(N(N2)CC=3C(=CC=CC3)F)C=4C=CON4)F)NCC(O)(C(F)(F)F)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of anti-inflammatory agent. It has the role of soluble guanylate cyclase activator.  It is also related to or classified as tertiary alcohol .   It is also related to or classified as isoxazoles . It is also related to or classified as monofluorobenzenes . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, aminopyrimidine, secondary amino compound.
The molecule <smiles>O=C1CCCC2=CC3=C(CC4(C3)CC3=C(C4)C=C4C(=O)CCCC4=C3)C=C12</smiles> is A spiro compound that consists of two units of 1,2,3,6,7,8-hexahydro-5H-cyclopenta[b]naphthalen-5-one fused together at position 2. It is an inhibitor of Hepatitis C virus E2 protein that exhibits inhibitory activity against hepatitis C virus infections. It has the role of antiviral agent.    It is also related to or classified as diketone . It is also related to or classified as spiro compound, carbopolycyclic compound, cyclic ketone.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C(/C=C/C=C\\C(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T2.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. It derives from an ethanol and a CTP.
The molecule <smiles>C(N1N=C(C2=C1C=CC=C2)C=3OC(=CC3)CO)C=4C=CC=CC4</smiles> is A member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of platelet aggregation inhibitor. It has the role of apoptosis inducer. It has the role of soluble guanylate cyclase activator.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as furans, indazoles.
The molecule <smiles>[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C</smiles> is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antiglaucoma drug. It has the role of miotic. It is also related to or classified as iodide salt, quaternary ammonium salt.
The molecule <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> is (-)-xylaridine C. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]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]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids and a monocarboxylic acid.
The molecule <smiles>Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45</smiles> is the hydrochloride salt of myrophine. It has the role of opioid analgesic. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.
The molecule <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1</smiles> is A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has the role of metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide . It is also related to or classified as hexaketide.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is  alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Its functional parent is alizarin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monohydroxyanthraquinone, monosaccharide derivative.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O</smiles> is an androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 19-oxo steroid, an androstanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from an androst-4-ene-3,17-dione.
The molecule <smiles>C1CCC2=C(CC1)SC3=C2C(=O)N(C(=O)N3CC(=O)N)CC4=CC=CO4</smiles> is 2-[3-(2-furanylmethyl)-2,4-dioxo-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O</smiles> is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.
The molecule <smiles>C1(C(OC(C(C1O)O)CO)OC(CCCCCCCC(O)=O)=O)O</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has the role of plant metabolite. Its functional parent is nonanedioic acid. It is also related to or classified as glycoside . It is also related to or classified as organic hydroxy compound, dicarboxylic acid monoester.
The molecule <smiles>NC(=O)c1cccc(Cl)c1</smiles> is m-Chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O</smiles> is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-).
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide.
The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C(=CC=C(/C=C/C(=O)O)C2)OC)O</smiles> is feruloylglycoside. Its functional parent is trans-ferulic acid. It is also related to or classified as glycoside . It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-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)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)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>C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N</smiles> is a 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has a role as an antineoplastic agent and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
The molecule <smiles>C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1</smiles> is A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has the role of metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as macrolide . It is also related to or classified as hexaketide.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a decanoate ester.
The molecule <smiles>C=12C=CC=C(C1C=CC=C2N(C)C)S(NCCCCCN)(=O)=O</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has the role of protective agent. It has the role of fluorochrome. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. Its functional parent is cadaverine. It is also related to or classified as sulfonamide . It is also related to or classified as aminonaphthalene, primary amino compound, tertiary amino compound.
The molecule <smiles>C1(C(O)C(CO)OC(C1O)OC=2C=C(C=CC2O)\C=C\C(=O)NCCCCN)O</smiles> is N-caffeoylputrescine glycoside. Its functional parent is N-caffeoylputrescine. It is also related to or classified as glycoside .
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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[(1-methyl-4-imidazolyl)sulfonyl]-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](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 3beta-sterol and a diol. It derives from a zymosterol. It derives from a hydride of a lanostane.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CCC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)[C@H](OC)CC([C@@H]6C5)=O)C3=O)=O</smiles> is 7'-demethoxyrostratin C.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O</smiles> is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. Its functional parent is laminarabiose. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>CC(C=C(c1cccs1)c1cccs1)N(C)C</smiles> is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has the role of opioid analgesic.  It is also related to or classified as tertiary amine . It is also related to or classified as thiophenes.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(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)C)C</smiles> is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has a role as a human metabolite. It is a 3beta-sterol and a steroid aldehyde. It derives from a zymosterol. It derives from a hydride of a lanostane.
The molecule <smiles>CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO</smiles> is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone.
The molecule <smiles>Clc1cccc(c1)N1CCNCC1</smiles> is A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has the role of xenobiotic. It has the role of serotonergic agonist. It has the role of drug metabolite. It has the role of environmental contaminant. It is also related to or classified as N-arylpiperazine, monochlorobenzenes.
The molecule <smiles>C[NH+](C)CC1=CNC2=CC=CC=C21</smiles> is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gramine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-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]benzamide. 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)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9S)-8-[(3-fluorophenyl)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>COC1=CC(=CC2=C1OC(C2COC(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)C5=CC=CC=C5</smiles> is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans.
The molecule <smiles>CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN</smiles> is dapoxyl (2-aminoethyl)sulfonamide. It has the role of fluorochrome. It is also related to or classified as sulfonamide . It is also related to or classified as 1,3-oxazoles.