mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a 2-oxo monocarboxylic acid and a member of 1-benzothiophenes. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
The molecule <smiles>CCCC[C@@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate .
The molecule <smiles>C(C(=O)C(=O)[O-])OP(=O)([O-])[O-]</smiles> is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-37741. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCC=C(C)C)C1=CC=C(C)CC1</smiles> is A sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as alicyclic compound.
The molecule <smiles>O=C1OC[C@@H](N1)CCCCNC(=O)C2=CN=CC=C2</smiles> is Myxochelin O. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is (3E)-phycocyanobilin. It is a conjugate acid of (3E)-phycocyanobilin(2-). It is also related to or classified as (2R)-phycocyanobilin .
The molecule <smiles>CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has the role of oxytocic. It has the role of anti-ulcer drug. It has the role of abortifacient. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate .
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)O)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.
The molecule <smiles>C\C=C/C=C(\O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-37746. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(NN=C1)C</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4.
The molecule <smiles>[H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an oleic acid.
The molecule <smiles>COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.
The molecule <smiles>CCCCC(C)(O)C\C=C\C1C(O)CC(=O)C1CCCCCCC(=O)OC</smiles> is A beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ketone, beta-hydroxy ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is 1-[(3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone.
The molecule <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate that has 1E,2Z geometry. It is also related to or classified as 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. It has the role of vasoconstrictor agent. It is a conjugate acid of P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-). It is also related to or classified as diadenosyl hexaphosphate.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CSCCC(C(=O)[O-])N</smiles> is a sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a methionine.
The molecule <smiles>O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has the role of antimalarial. It is also related to or classified as [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol .
The molecule <smiles>N[C@H](CCC(O)=O)C(N)=O</smiles> is an isoglutamine that has D-configuration. It is also related to or classified as isoglutamine . It is also related to or classified as D-glutamic acid derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoylglycerone 3-phosphate.
The molecule <smiles>N[C@@H](CCC(O)=O)C(N)=O</smiles> is an isoglutamine that has L-configuration. It is also related to or classified as isoglutamine . It is also related to or classified as L-glutamic acid derivative.
The molecule <smiles>O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> is A hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has the role of nutraceutical. It is also related to or classified as hydrate.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)CC(=O)N)O)C(=O)[O-])O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)[NH3+])Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CO)CO)O)O</smiles> is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative.
The molecule <smiles>O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has the role of antimalarial. It is also related to or classified as [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[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)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
The molecule <smiles>OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the alpha anomer of D-fructofuranuronic acid. Its functional parent is alpha-D-fructofuranose. It is a conjugate acid of alpha-D-fructuronate. It is also related to or classified as D-fructofuranuronic acid .
The molecule <smiles>C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom.  It is also related to or classified as primary alcohol . It is also related to or classified as octahydronaphthalenes, labdane diterpenoid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has the role of human metabolite. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2N1)C3=CC=C(C=C3)OC4=CC=C(C=C4)OC(F)(F)F</smiles> is a member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has a role as an antiparasitic agent. It is a quinolone, an aromatic ether and an organofluorine compound.
The molecule <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide composed of L-leucine and L-arginine joined by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-arginine.
The molecule <smiles>OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4.   It is also related to or classified as secondary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, quinolines.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])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[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. Its functional parent is pseudaminate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> is cyclopentyl-[(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O</smiles> is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent.
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\[N+](=C/C=C5C[C@H](NC(=C\5)C(O)=O)C(O)=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> is Lampranthin II. 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>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)O</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). It is a N-acylhexadecasphinganine and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2</smiles> is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an isoquinoline alkaloid fundamental parent, an aporphine alkaloid and a tertiary amino compound.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> is an organic sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=CC(=C4)C(=O)O)C(=O)OCC.[Cl-]</smiles> is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G.
The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1</smiles> is A stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. Its functional parent is trans-resveratrol. It is also related to or classified as stilbenol .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the two D-GlcNAc residues distal to the reducing end and at the reducing end are also linked (1->3) and (1->6) respectively alpha-L-fucosyl residues. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=CC(=C(C=C32)OC)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. Its functional parent is TRIBOA. It is also related to or classified as beta-D-glucoside . It is also related to or classified as cyclic hydroxamic acid, benzoxazine.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the straight-chain keto form of D-fructuronic acid. Its functional parent is keto-D-fructose. It is a conjugate acid of keto-D-fructuronate. It is also related to or classified as D-fructuronic acid.