mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC=3C4=C(C=CC=C4)N(C3)CC=C(C)C)CCC2</smiles> is N-prenyl-cyclo-L-tryptophyl-L-proline. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O</smiles> is A 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. Its functional parent is pyruvic acid. It is also related to or classified as phenols . It is also related to or classified as aromatic primary alcohol . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2cc(O)c3C[C@H](O)[C@H](Oc3c12)c1cc(O)c(OC)c(O)c1</smiles> is 4',3''-di-O-methylapocynin-B. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O</smiles> is a flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside.
The molecule <smiles>[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]</smiles> is hetisan. It is also related to or classified as diterpene alkaloid, terpene alkaloid fundamental parent.
The molecule <smiles>C1C(C1N)C2=CC=CC=C2</smiles> is a member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.
The molecule <smiles>[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O</smiles> is 2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid. Its functional parent is 2-butenoic acid. It is also related to or classified as 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COc1cc(ccc1O)[C@H]1CC(=O)Oc2c3C[C@H](O)[C@H](Oc3cc(O)c12)c1cc(O)c(OC)c(O)c1</smiles> is 4',3''-di-O-methylapocynin-D. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2</smiles> is lycorenan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate.
The molecule <smiles>[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O</smiles> is 2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid. Its functional parent is 2-butenoic acid. It is also related to or classified as 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O</smiles> is 4'-O-methylepigallocatechin-3-O-ferulate. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.
The molecule <smiles>C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.
The molecule <smiles>Cc1cccc(\C=C\C(=O)C(O)=O)c1O</smiles> is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CCC2=CNC3=CC=CC=C32</smiles> is 3-(1H-indol-3-yl)propanoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O</smiles> is Epigallocatechin-3-O-ferulate. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>C[C@@H]1CCN2[C@@]13C[C@H]4[C@@](C2)(C[C@]5(C4(C)C)CC(=O)N(C5=O)C)N(C3=O)C</smiles> is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an azaspiro compound and a dicarboximide.
The molecule <smiles>OC(=O)C(=O)\C=C\c1cccc(C(O)=O)c1O</smiles> is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. Its functional parent is pyruvic acid. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>CN1C2C(NC1=O)N(CCN2S(=O)(=O)C)S(=O)(=O)C</smiles> is 3-methyl-4,7-bis(methylsulfonyl)-3a,5,6,7a-tetrahydro-1H-imidazo[4,5-b]pyrazin-2-one. It is also related to or classified as sulfonamide . It is also related to or classified as imidazopyrazine . It is also related to or classified as ureas.
The molecule <smiles>COc1ccc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is 4'-O-methylepicatechin-3-O-gallate. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>C1=CC(=CC=C1CO)O</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.
The molecule <smiles>[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2</smiles> is lythranidine. It is also related to or classified as piperidine alkaloid, piperidine alkaloid fundamental parent.
The molecule <smiles>C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-nitro compound.
The molecule <smiles>O(C(=O)CC(CC(CCCCCCC)C)C)C</smiles> is formyl 3,5-dimethyl-dodecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is 4'-O-methylepigallocatechin-3-O-gallate. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1</smiles> is nupharidine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E2(1-).
The molecule <smiles>O=C1N(C(=O)N[C@@]1(CC)C2=CC=C(O)C=C2)C</smiles> is 4'-hydroxymephenytoin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has the role of metabolite. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is gallic acid. Its functional parent is (-)-epicatechin. It is also related to or classified as catechin . It is also related to or classified as polyphenol, gallate ester.
The molecule <smiles>CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC</smiles> is A member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is also related to or classified as coumarins, aromatic ether, pyrrolidines, tertiary amino compound.
The molecule <smiles>OC(=O)[C@H]1CCSCC(=N1)C(O)=O</smiles> is A 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid that has R-configuration. It is cyclic sulfur-containing imino acid detected in bovine brain extracts. It has the role of reactive oxygen species generator. It has the role of mammalian metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is a conjugate acid of (R)-cystathionine ketimine(2-). It is also related to or classified as 1-thia-4-azacyclohepta-3-ene-3,5-dicarboxylic acid . It is also related to or classified as sulfur-containing amino acid.
The molecule <smiles>OP([O-])[O-]</smiles> is a divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a phosphite ion and a divalent inorganic anion. It is a conjugate base of a dihydrogenphosphite. It is a conjugate acid of a phosphite(3-).
The molecule <smiles>OC(=O)C(CCCCCCCCCC)=C</smiles> is 2-methylene dodecanoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> is 3'-O-methylepicatechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>C/C=C/C=C/C=C\\CC/C=C/C=C/C(=O)NCC(C)C</smiles> is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
The molecule <smiles>[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\C=C/CO2)c1</smiles> is lythran. It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>CSCCCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)C(=C(C)C)C</smiles> is Benzyl 2,3-dimethyl-2-butenoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O</smiles> is 4'-O-methylepigallocatechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is 5,10-methylenetetrahydrofolate(2-). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as tetrahydrofolate.
The molecule <smiles>[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1</smiles> is ormosanine. It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>CC1=CC(=CC(=C1O)O)Cl</smiles> is a chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is a chlorocatechol, a member of monochlorobenzenes and a methylcatechol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 2-hydroxy-1-phenanthryl beta-D-glucopyranoside. Its functional parent is phenanthrene-1,2-diol. It is also related to or classified as phenanthryl beta-D-glucopyranoside.
The molecule <smiles>COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O</smiles> is 4'-O-methylgallocatechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-alpha-D-galactosamine.
The molecule <smiles>[H]O[Te]([O-])([O-])([O-])(O[H])O[H]</smiles> is orthotellurate(3-). It is a conjugate acid of orthotellurate(4-). It is also related to or classified as orthotellurate ion.
The molecule <smiles>CCCC(=O)OCC(CO)OC(=O)CCC</smiles> is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin.
The molecule <smiles>COc1ccc(cc1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> is 5'-Demethoxydeoxypodophyllotoxin. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@H]1C(C)=C)O2)OC(C)=O</smiles> is Cimiracemoside K. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a dihydroxyflavone and a dimethoxyflavone. It derives from an isoorientin.
The molecule <smiles>CC1=CC(=C(C=C1)C)C(=O)O</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.
The molecule <smiles>OC(=O)\C=C\C=C/CCCCC</smiles> is trans, cis-stillingic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> is 25-O-anhydrocimigenol 3-O-beta-D-xylopyranoside. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2</smiles> is spirosolane. It is also related to or classified as alkaloid . It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, steroid alkaloid fundamental parent.
The molecule <smiles>C[C@H](/C=C(\\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C</smiles> is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid.
The molecule <smiles>CC(C(=O)NC1CCCCC1)OC(=O)C2=C(C(=NS2)C(=O)NC3CCCCC3)N</smiles> is 4-amino-3-[(cyclohexylamino)-oxomethyl]-5-isothiazolecarboxylic acid [1-(cyclohexylamino)-1-oxopropan-2-yl] ester. It is also related to or classified as thiazoles, aromatic amide.
The molecule <smiles>OC(=O)/C=C\C=C/CCCCC</smiles> is cis, cis-stillingic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2</smiles> is 25-O-anhydrocimigenol 3-O-alpha-L-arabinopyranoside. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H]O[Te]([O-])([O-])([O-])([O-])O[H]</smiles> is orthotellurate(4-). It is a conjugate acid of orthotellurate(5-). It is also related to or classified as orthotellurate ion.
The molecule <smiles>CCC[C@H](C(=O)O)N</smiles> is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.
The molecule <smiles>[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A member of the class of  adenosines that is 5'-dehydro derivative of adenosine. It is also related to or classified as adenosines.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2</smiles> is 25-O-acetylcimigenol 3-O-alpha-L-arabinopyranoside. It has the role of metabolite.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>Oc1cc(Cl)c(Cl)cc1Cl</smiles> is A trichlorophenol carrying chloro groups at positions 2, 4 and 5. It is also related to or classified as trichlorophenol.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).
The molecule <smiles>[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]</smiles> is orthotellurate(2-). It is a conjugate acid of orthotellurate(3-). It is also related to or classified as orthotellurate ion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O</smiles> is Cimiracemoside D. It has the role of metabolite.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O</smiles> is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose.
The molecule <smiles>OC(=O)c1ccccc1F</smiles> is A 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a conjugate acid of 2-fluorobenzoate.  It is also related to or classified as 2-halobenzoic acid . It is also related to or classified as fluorobenzoic acid.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2</smiles> is Cimigenol 3-O-beta-D-xylopyranoside. It has the role of metabolite.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC</smiles> is 2-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as isopropyl ester . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O</smiles> is 2,3-dihydroxy-DDT. It has the role of mouse metabolite. Its functional parent is DDT. It is also related to or classified as chlorocatechol, monochlorobenzenes.
The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.
The molecule <smiles>CC(C)(O)CCC1=CC=CC=C1</smiles> is A tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group. It has the role of flavouring agent. It has the role of fragrance.  It is also related to or classified as tertiary alcohol . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O</smiles> is 3-(3-oxo-2-benzo[f][1]benzopyranyl)-1-phenyl-4-pyrazolecarboxaldehyde. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C</smiles> is Cimiracemoside F. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C</smiles> is 4,6-dimethyl-3-[3-(1-naphthalenyl)-1-oxoprop-2-enyl]-1H-pyridin-2-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is also related to or classified as oligosaccharide .