mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)C(=O)[C@H](O)[C@H](O1)C([O-])=O</smiles> is A nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC(C)=CCc1ccc2OC3C(COc4c(C)cc(O)c(C(=O)c2c1O)c34)C(C)(C)O</smiles> is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits  inhibitory activity against hepatitis C protease. It has the role of hepatitis C protease inhibitor. It has the role of Aspergillus metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO</smiles> is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as organic radical anion.
The molecule <smiles>C[Se+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has a role as a mouse metabolite. It is a member of adenosines, a member of selenomethionines and an organic cation. It is a tautomer of a L-adenosylselenomethionine zwitterion.
The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as oxo monocarboxylic acid, bridged compound, cyclic ether, cyclic ketone, organic heteroheptacyclic compound.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(O)ccc(CC=C(C)C)c3OC(O)c12</smiles> is A  dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of Aspergillus metabolite.  It is also related to or classified as lactol . It is also related to or classified as polyphenol, dibenzooxepine, cyclic ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC=C(N3)C4=CNC5=C4C=CC(=C5)Br</smiles> is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.
The molecule <smiles>CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)/C=C/C=C/C=C/C(CC)O)O)O)O)O</smiles> is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.
The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1=C2)c(O)c-1c(OC(C)(C)c2ccc(C)cc-12)c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as oxo monocarboxylic acid, bridged compound, cyclic ether, cyclic ketone, organic heteroheptacyclic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCN)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO</smiles> is Ganodermanontriol. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)CCO</smiles> is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4.
The molecule <smiles>CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O</smiles> is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It is a member of benzamides, a member of phenols, an aryl sulfide, a secondary alcohol, a tertiary amino compound and an organic heterobicyclic compound. It is a conjugate base of a nelfinavir(1+).
The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1C2C=C(C)CCC2C(C)(C)Oc1c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as oxo monocarboxylic acid, bridged compound, cyclic ether, cyclic ketone, organic heteroheptacyclic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>OC(=O)c1cccc2nc3ccccc3nc12</smiles> is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is a conjugate acid of phenazine-1-carboxylate. It is also related to or classified as monocarboxylic acid, aromatic carboxylic acid, phenazines.
The molecule <smiles>COc1ccc(C[C@@H]2N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)[C@@H](C)OC2=O)C(C)C)C(C)C)cc1</smiles> is Nordidemnin B. It has the role of metabolite. It is also related to or classified as didemnin.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).
The molecule <smiles>COc1c(O)cc(c2oc3c(O)ccc(O)c3c(=O)c12)C(C)(C)C=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>[O-]C(=O)c1cccc2nc3ccccc3nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C</smiles> is Didemnin B. It has the role of metabolite. It is also related to or classified as didemnin.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C</smiles> is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.
The molecule <smiles>CC(C)(C=C)c1cc(O)c2oc3c4occc4ccc3c(=O)c2c1O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>C[C@@H]1O[C@@H]1P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is also related to or classified as organophosphonate(2-) .
The molecule <smiles>COC1=CC(=CC(=C1OC)O)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4</smiles> is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF</smiles> is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has the role of radiopharmaceutical. It has the role of radioactive imaging agent. Its functional parent is ecgonine. It is also related to or classified as methyl ester . It is also related to or classified as organofluorine compound . It is also related to or classified as azabicycloalkane.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a (Kdo)2-lipid A (E. coli). It is a conjugate acid of a phosphoethanolamine-Kdo2-lipid A(6-).
The molecule <smiles>COC(C)(C)c1cc2ccc3c(oc4c(O)cc(c(O)c4c3=O)C(C)(C)C=C)c2o1</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. Its functional parent is D-glucuronic acid. It is a conjugate acid of UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> is A benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has the role of antihypertensive agent. It has the role of angiotensin receptor antagonist. It is also related to or classified as aromatic ether, benzimidazolecarboxylic acid, 1,2,4-oxadiazole.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has a role as a marine metabolite. It is a carotenol and a diol.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC1OC1(C)CO</smiles> is A tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has the role of metabolite. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is also related to or classified as primary alcohol .  It is also related to or classified as epoxide . It is also related to or classified as diketone . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)[C@@H]([NH3+])[C@H](O)[C@H](O1)C([O-])=O</smiles> is A nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is also related to or classified as organic anion.
The molecule <smiles>[H][Se+]([H])[H]</smiles> is selenonium. It is a conjugate acid of selane. It is also related to or classified as selenium hydride, onium cation.
The molecule <smiles>C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)[O-])N</smiles> is a 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\C=C(/C)CO</smiles> is A tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has the role of metabolite. It has the role of anti-HSV-1 agent. It is also related to or classified as primary alcohol .  It is also related to or classified as diketone . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CCCCC\C=C\C=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 trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-deca-2,4-dienoyl as the S-acyl component. It is a conjugate acid of trans,trans-deca-2,4-dienoyl-CoA(4-). It is also related to or classified as trans,trans-2,3,4,5-tetradehydroacyl-CoA .
The molecule <smiles>[K+].CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1</smiles> is an organic potassium salt that is the monopotassium salt of azilsartan medoxomil. A prodrug for azilsartan, it is used for treatment of hypertension. It has the role of antihypertensive agent. It has the role of prodrug. It has the role of angiotensin receptor antagonist. It is also related to or classified as organic potassium salt.
The molecule <smiles>C[C@@H]([C@@H](CCCCCC(=O)O)N)N</smiles> is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid.
The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(O)c2CCC(Oc2c1)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1</smiles> is A diester obtained by the formal condensation of gallic acid  with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has the role of antiviral agent. It has the role of metabolite. Its functional parent is flavan.  It is also related to or classified as diester . It is also related to or classified as gallate ester, trihydroxyflavan.
The molecule <smiles>CCCCC\C=C\C=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 trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has the role of human urinary metabolite. It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>C[C@H]1CC[C@@H](C2=C1C(=CC(=C2)C)O)C(C)C</smiles> is a sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is a sesquiterpenoid and a carbobicyclic compound. It derives from a hydride of a cadinane.
The molecule <smiles>CCOC(=O)C</smiles> is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound.
The molecule <smiles>C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=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,18R stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of resolvin E2(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>Oc1cc(cc(O)c1O)C1CCc2c(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)cc2O1</smiles> is A gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has the role of antiviral agent. It has the role of metabolite. Its functional parent is flavan. It is also related to or classified as gallate ester, tetrahydroxyflavan.
The molecule <smiles>CCC\C=C\C=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 trans,trans-2,3,4,5-tetradehydroacyl-CoA having trans,trans-octa-2,4-dienoyl as the S-acyl component. It is a conjugate acid of trans,trans-octa-2,4-dienoyl-CoA(4-). It is also related to or classified as trans,trans-2,3,4,5-tetradehydroacyl-CoA .