mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid which is an intermediate in the production of vitamin D3 in human skin. It has the role of human metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as seco-cholestane, D3 vitamins, hydroxy seco-steroid.
The molecule <smiles>COc1cc(C=C)cc2c1c1cc(OC)c3c(O)ccc(C4O[C@H](C)[C@H](OC(C)=O)[C@@H]([C@H]4O)N(C)C)c3c1oc2=O</smiles> is A C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite.  It is also related to or classified as tertiary amine . It is also related to or classified as phenols .  It is also related to or classified as acetate ester . It is also related to or classified as naphthoisochromene . It is also related to or classified as C-glycosyl compound, aromatic ether, olefinic compound.
The molecule <smiles>O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1</smiles> is A homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as ketone .  It is also related to or classified as epoxide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O</smiles> is A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of anti-inflammatory agent. It has the role of marine metabolite. It is also related to or classified as organic sulfide .  It is also related to or classified as lactone .      It is also related to or classified as acetate ester .  It is also related to or classified as hemiaminal . It is also related to or classified as isoquinoline alkaloid, polyphenol, azaspiro compound, bridged compound, oxaspiro compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has the role of xenobiotic metabolite. Its functional parent is trans-resveratrol.  It is also related to or classified as stilbenol . It is also related to or classified as organic sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has the role of fungal xenobiotic metabolite. It has the role of bacterial metabolite. Its functional parent is tetradecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has the role of bacterial metabolite. Its functional parent is nonan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>[Ga+3]</smiles> is A monoatomic trication derived from gallium.  It is also related to or classified as monoatomic trication . It is also related to or classified as gallium cation, gallium molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has the role of bacterial metabolite. Its functional parent is decan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of stearyl alcohol. It has the role of cosmetic. It has the role of coral metabolite. Its functional parent is octadecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC</smiles> is A wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. Its functional parent is hexadecan-1-ol. Its functional parent is heptadecanoic acid. It is also related to or classified as wax ester .
The molecule <smiles>[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O</smiles> is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has the role of nephrotoxic agent. It has the role of poison. It has the role of hepatic steatosis inducing agent. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. Its functional parent is tridecanoic acid. It is a conjugate acid of tridecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. Its functional parent is icosan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has the role of bacterial metabolite. Its functional parent is octan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A.  Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>OCCOC(=O)CCCCC(O)=O</smiles> is A dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of  adipic acid. It has the role of human urinary metabolite. Its functional parent is ethylene glycol. Its functional parent is adipic acid. It is also related to or classified as hydroxy monocarboxylic acid, dicarboxylic acid monoester.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> is A wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. Its functional parent is hexadecan-1-ol. Its functional parent is elaidic acid. It is also related to or classified as wax ester .
The molecule <smiles>CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN</smiles> is A member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has the role of antiinfective agent. It is also related to or classified as homodetic cyclic peptide, aromatic ether, echinocandin.
The molecule <smiles>C\C(\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A hydroxyretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-hydroxyretinoic acid with beta-glucuronic acid. It is also related to or classified as hydroxyretinoic glucuronide.
The molecule <smiles>OC(=O)CC(=O)OCc1ccccc1</smiles> is A dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has the role of human urinary metabolite. Its functional parent is benzyl alcohol. Its functional parent is malonic acid. It is also related to or classified as dicarboxylic acid monoester, benzyl ester.
The molecule <smiles>CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C9-acylcarnitine in which the acyl group specified is 2,6-dimethylheptanoyl. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. It is also related to or classified as C9-acylcarnitine . It is also related to or classified as carboxylic ester . It is also related to or classified as ammonium betaine.
The molecule <smiles>CCCCCCCCCCCCCCC(C([O-])=O)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 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxypalmitoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-) .
The molecule <smiles>CC(=O)Nc1cc(C)ccc1OC(C)=O</smiles> is an  acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has the role of human urinary metabolite. It is also related to or classified as phenyl acetates . It is also related to or classified as acetamides, toluenes.
The molecule <smiles>CCCCCCCCCCCCCCC(C(O)=O)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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of 2-carboxypalmitoyl-CoA(5-). It is also related to or classified as 2-carboxyacyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>CCCCCCCCCCCCC(C(O)=O)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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of 2-carboxymyristoyl-CoA(5-). It is also related to or classified as 2-carboxyacyl-CoA .
The molecule <smiles>CCCCCCCCCCC(C([O-])=O)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 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-) .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has the role of human metabolite. It has the role of human urinary metabolite. Its functional parent is linoleic acid. It is also related to or classified as O-octadecadienoyl-L-carnitine .
The molecule <smiles>CCCCCCCCCCCCC(C([O-])=O)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 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-) .
The molecule <smiles>COC(=O)\C=C\c1cc(O)ccc1O</smiles> is A cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has the role of geroprotector. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of plant metabolite. It has the role of human urinary metabolite. It is also related to or classified as hydroquinones . It is also related to or classified as methyl ester . It is also related to or classified as cinnamate ester.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>Oc1ccc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has the role of plant metabolite. It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC</smiles> is A wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. Its functional parent is hexadecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as dodecanoate ester .
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has the role of human urinary metabolite. Its functional parent is L-aspartic acid. Its functional parent is L-phenylalanine. Its functional parent is L-tyrosine. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having 3-hydroxyoctanoyl as the acyl substituent. It has the role of human urinary metabolite. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>OC(=O)CCCCCOCC(O)=O</smiles> is A dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has the role of human urinary metabolite. It is also related to or classified as ether . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCC(C(O)=O)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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of 2-carboxylauroyl-CoA(5-). It is also related to or classified as 2-carboxyacyl-CoA .
The molecule <smiles>CCC1(C(=O)NCNC1=O)c1ccccc1</smiles> is A pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an  anticonvulsant for treatment of various types of seizures. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as pyrimidone.
The molecule <smiles>C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1</smiles> is A member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has the role of xenobiotic. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist. It is also related to or classified as aromatic amine, tertiary amino compound, imidazolines.
The molecule <smiles>Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist. It is also related to or classified as pyridines, N-alkylpyrrolidine, olefinic compound.
The molecule <smiles>C=1(C(C(=CC(C1)=O)OC)=O)CCCCC</smiles> is A 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has the role of antifeedant. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of allergen. It has the role of hapten. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sialodiaosylceramide that is an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on nitrogen is (15Z)-tetracos-15-enoyl. It is also related to or classified as alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide . It is also related to or classified as sialodiosylceramide.
The molecule <smiles>O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of alpha-D-ribose 5-triphosphate(4-). It is also related to or classified as D-ribose 5-triphosphate.
The molecule <smiles>Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\c1ccccn1</smiles> is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has the role of H1-receptor antagonist. It is a conjugate acid of triprolidine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COCC(=O)NCCC(=O)N1CCCC1</smiles> is A monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has the role of human urinary metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrroles.
The molecule <smiles>CC12CCC(C(CCC(O)=O)C1CCC2=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A glucosiduronic acid derivative of 4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid. It is also related to or classified as glucosiduronic acid, dicarboxylic acid.
The molecule <smiles>NCCC[C@@H](N)CC(O)=O</smiles> is A diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. Its functional parent is hexanoic acid. It is also related to or classified as beta-amino acid, diamino acid.