mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> is Operculinoside C. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> is an idazoxan that has R configuration. It is also related to or classified as idazoxan .
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N</smiles> is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C</smiles> is Operculinoside B. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)[O-]</smiles> is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C</smiles> is Operculinoside A. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>OC(C([O-])=O)C([O-])=O</smiles> is hydroxymalonate(2-). Its functional parent is malonate(2-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as hydroxymalonate.
The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.
The molecule <smiles>CC(C)CCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.
The molecule <smiles>[H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C</smiles> is Leubethanol. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).
The molecule <smiles>CCN(CC)CC(=O)NC1=C(C=CC=C1C)C</smiles> is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A   proanthocyanidin isolated from the bark of Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12</smiles> is dapiprazole. It has the role of antipsychotic agent. It has the role of alpha-adrenergic antagonist. It has the role of miotic. It has the role of ophthalmology drug. It is also related to or classified as pyridines, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino sugar, amino trisaccharide.
The molecule <smiles>[N-]=O</smiles> is an inorganic anion resulting from the addition of an electron to nitric oxide. It is also related to or classified as nitrogen oxide, monovalent inorganic anion.
The molecule <smiles>CC(C)(C=C)[C@]12C=C(C(=O)N\\3[C@@]1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC</smiles> is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin  found in Cinnamomum cassia and Parameria laevigata. It has the role of cyclooxygenase 2 inhibitor. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of precorrin-8X(7-). It is also related to or classified as precorrin.
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](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.
The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O</smiles> is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin found in Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>O\C(=C/C=C/CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCCCCCCCC/C=C\\CCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2=O)C)O)O)O)O</smiles> is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has the role of cyclooxygenase 2 inhibitor. It has the role of plant metabolite. It is also related to or classified as proanthocyanidin.
The molecule <smiles>C=1C(=CC=C(C1)N(C)C)C2N(C(=O)CS2)C3=CC=CC(=N3)C</smiles> is 2-(4-Dimethylaminophenyl)-3-(6-methyl-2-pyridyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)CC(=O)[O-])Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid.
The molecule <smiles>CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O</smiles> is Paecilocin D. It has the role of metabolite. It is also related to or classified as indanones.
The molecule <smiles>[H+].OC(CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. Its functional parent is glutarate(1-). It is a conjugate acid of 2-hydroxyglutarate(2-). It is also related to or classified as 2-hydroxyglutarate, dicarboxylic acid monoanion.
The molecule <smiles>CCC(C)C(=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 short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is 2-methylbutyric acid. It is a conjugate acid of 2-methylbutanoyl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>C(=C(/C(=O)[O-])\\Cl)\\C(=O)C(C(=O)[O-])Cl</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid.
The molecule <smiles>CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12</smiles> is Paecilocin C, (rel)-. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)NC(=O)C)O)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.
The molecule <smiles>CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12</smiles> is Paecilocin B, (rel)-. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\C1=N\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of precorrin-3B(7-). It is a conjugate acid of precorrin-3B(6-). It is also related to or classified as precorrin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)NC(=O)C)O)O</smiles> is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12</smiles> is Paecilocin A. It has the role of metabolite. It is also related to or classified as isobenzofuranone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O</smiles> is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)[O-])[NH3+])NC=O</smiles> is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine.
The molecule <smiles>CC(=O)\C=C\c1cccc2C(=O)OCCc12</smiles> is Swerilactone O. It has the role of metabolite. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[H][C@]12N=C(\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of precorrin-6Y(6-). It is also related to or classified as precorrin.
The molecule <smiles>CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1</smiles> is M3. It has the role of metabolite. It has the role of antifouling biocide. It is also related to or classified as diamine .
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)OP(=O)(O)O</smiles> is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-).
The molecule <smiles>CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12</smiles> is Swerilactone N. It has the role of metabolite. It is also related to or classified as 2-benzopyran.
The molecule <smiles>OC(=O)C\C=C\CC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is a conjugate acid of 2-oxohept-4-ene-1,7-dioate. It is also related to or classified as dicarboxylic fatty acid, oxo dicarboxylic acid, olefinic compound.
The molecule <smiles>O1C2=C(OC(C=3NCCN3)C1)C=CC=C2</smiles> is A benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has the role of alpha-adrenergic antagonist. It is also related to or classified as imidazolines, benzodioxine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(NCCCCCCCCN)O)O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is a nucleoside triphosphate analogue and a GTP.
The molecule <smiles>C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O</smiles> is Swerilactone M. It has the role of metabolite. It is also related to or classified as 2-benzopyran.
The molecule <smiles>O([C@H]1O[C@H]([C@H](O)[C@H]1O)[C@H](O)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O)CO</smiles> is an alpha-D-Galf-(1->2)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactofuranose. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Galf-(1->2)-D-Galp .
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-mannuronate in which the anomeric centre of the mannuronate fragment has alpha-configuration. It is a conjugate base of a GDP-alpha-D-mannuronic acid.
The molecule <smiles>C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O</smiles> is Swerilactone L, (rel)-. It has the role of metabolite. It is also related to or classified as pyranopyranone.
The molecule <smiles>C=1C(C2SCC(=O)N2C3=CC=CC(=N3)C)=CC=C(C1)C4=CC=CN=C4</smiles> is 3-(6-Methylpyridin-2-yl)-2-(4-pyridin-3-ylphenyl)-1,3-thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as phenylpyridine.
The molecule <smiles>OC(=O)CCC(=C)C(O)=O</smiles> is A dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. Its functional parent is glutaric acid. It is a conjugate acid of 2-methylideneglutarate(2-). It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C</smiles> is an indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide. It has a role as a serotonergic antagonist. It is an indolyl carboxylate ester, a member of piperidines and a sulfonamide.
The molecule <smiles>COc1ccc(\C=C\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> is 3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite. It is also related to or classified as methoxybenzenes.
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)O)O)NC(=O)C)O)O</smiles> is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has a role as an epitope.
The molecule <smiles>COc1ccc(\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC</smiles> is 3-(3,4-dimethoxyphenyl)-4-[(Z)-3,4-dimethoxystyryl]cyclohex-1-ene. It has the role of metabolite. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C(O)=O)C(=C)C(O)=O</smiles> is A  dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. Its functional parent is succinic acid. It is a conjugate acid of 2-methylene-3-methylsuccinate(2-). It is also related to or classified as dicarboxylic acid, olefinic compound.
The molecule <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> is flunisolide. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of anti-asthmatic drug. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid, cyclic ketal.
The molecule <smiles>C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.
The molecule <smiles>CN(C)CCN(C)C</smiles> is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has a role as a chelator and a catalyst.
The molecule <smiles>C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O</smiles> is viridaphin A1 glucoside. It has the role of metabolite. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C\C(=C/C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is fumarate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC.O</smiles> is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>OP(O)=O</smiles> is A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has the role of fungicide. It is a conjugate acid of phosphonate(1-). It is also related to or classified as phosphonic acids, phosphorus oxoacid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.