mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as flavonols . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>[NH3+][C@H](C(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion.
The molecule <smiles>CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O</smiles> is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)[O-])O)O)O</smiles> is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(C(=[N+]=[N-])C(=O)C=C3O)C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C[C@@H]4C(=C)CC[C@@H](C4(C)C)Cl)=O</smiles> is 7-demethyl A80915B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C(=O)C)NCCC1=CC=CC=C1</smiles> is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+).
The molecule <smiles>C\C=C\S\C=C/C</smiles> is A di-1-propenyl sulfide in which one of the double bonds adopts a trans-configuration and the other double bond adopts a cis-configuration. It is also related to or classified as di-1-propenyl sulfide .
The molecule <smiles>[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCC[C@@H](C(=O)[C@@H](CC(=O)O1)O)O</smiles> is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
The molecule <smiles>[Rn]</smiles> is radon atom. It is also related to or classified as noble gas atom, p-block element atom.
The molecule <smiles>CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC</smiles> is A benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester "caine") used especially in ophthalmology and otolaryngology. It has the role of local anaesthetic. It has the role of topical anaesthetic. It has the role of drug allergen. Its functional parent is 2-diethylaminoethanol. It is also related to or classified as benzoate ester, amino-acid ester, substituted aniline, tertiary amino compound.
The molecule <smiles>[H][Te][H]</smiles> is tellane. It is also related to or classified as tellurium hydride, mononuclear parent hydride.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]</smiles> is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium.
The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5)=C</smiles> is Gibberellin A95. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>[C@H](O)([C@H](O)C(COP(=O)([O-])[O-])=O)[C@H](CO)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(F)(F)F)(C(F)(F)F)O)F)C4=NOC=C4)F</smiles> is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes.
The molecule <smiles>O=C/1N2[C@@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide R. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H](OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3O)=C(O)C=C(O)C4)C(O)C(O)[C@@H](O)[C@H]1O</smiles> is Quercetin 4'-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=CC=C(C=C1NC(C)=O)C([H])=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C1CCC(CC1)NCCS(=O)(=O)O</smiles> is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.
The molecule <smiles>N1[C@@]2([C@@]3(C4=C1C=CC=C4)[C@@H](C5[C@@H]([N+]6([C@]2(C[C@H]5[C@@H]([C@H]6O)CC)[H])C)C3)O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as quaternary ammonium ion .  It is also related to or classified as hemiaminal . It is also related to or classified as monoterpenoid indole alkaloid.
The molecule <smiles>O=C([C@H](CO)CCC(=O)[O-])[O-]</smiles> is the dicarboxylate anion of (S)-2-hydroxymethylglutaric acid; mahor microspecies at pH 7.3. It is also related to or classified as 2-hydroxymethylglutarate .
The molecule <smiles>CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3''-phosphate. Its functional parent is dihydrostreptomycin. It is also related to or classified as streptomycin phosphate.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S</smiles> is a thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is a thiosugar, a thiol and a monosaccharide derivative.
The molecule <smiles>[C@]12(N(C(=C(CS1)OC)C(=O)O)C([C@H]2NC(=O)[C@@H](C=3CC=CCC3)N)=O)[H]</smiles> is A first-generation cephalosporin antibiotic having methoxy and [(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC([C@]2(C[C@@H]([C@@H]1O)O)[H])=O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 28-norcastasterone. It is also related to or classified as a C27-steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as phytosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CS[C@H](\C=C\C=C\C=C/C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, peptide anion.
The molecule <smiles>C(CCOC1=COC(=CC1=O)CN2CCOCC2)CCSC3=CC=NC=4C=C(C=CC43)C(F)(F)F.Cl.Cl</smiles> is EHT 1864. It is also related to or classified as EC 3.6.5.* (hydrolases acting on GTP; involved in cellular and subcellular movement) inhibitor.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(OC)=C(C3C)C(=O)OC)C=C2C(=O)[C@]4([C@]1(O)C(OC)=CC(=O)[C@@H]4OC)O</smiles> is Saccharothrixone D. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>COC1=CC(=CC=C1)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of 3-methoxybenzoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as methoxybenzoate.
The molecule <smiles>C1(=CC=C(C=C1NC(C)=O)C([O-])=O)O</smiles> is A carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C(=C\\N)\\C(=O)OO</smiles> is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid.
The molecule <smiles>[La]</smiles> is lanthanum atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as scandium group element atom, f-block element atom.
The molecule <smiles>COC</smiles> is an ether in which the oxygen atom is connected to two methyl groups. It is also related to or classified as ether .
The molecule <smiles>CC(C1=CC[C@@]2(C)[C@@]1([H])CCC(C)=CCCC(C)=CC2)C</smiles> is A bicyclic diterpene natural product from Streptomyces collinus. It has the role of bacterial metabolite.   It is also related to or classified as diterpene . It is also related to or classified as dolabellane diterpenoid, bicyclic compound.
The molecule <smiles>CC1=CC=CC(/C=N/NC2=CC(N3CCOCC3)=NC(OCCC4=CC=CC=N4)=N2)=C1</smiles> is apilimod (STA 5326) is a potent IL-12/IL-23 inhibitor, and strongly inhibits IL-12 in IFNg/SAC-stimulated human PBMCs and SAC-treated monkey PBMCs. Apilimod is a potent and highly selective PIKfyve inhibitor. It is also related to or classified as organic molecular entity.
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)O</smiles> is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)[O-])CS[C@H](/C=C/C=C/C=C\C/C=C\CCC([O-])=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)[O-]</smiles> is A docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of  (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is also related to or classified as docosanoid anion, peptide anion.
The molecule <smiles>C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)[O-])[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aromatic amino-acid anion.
The molecule <smiles>[Na+]</smiles> is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation.
The molecule <smiles>O=C1C2=C(C=3C=CC(=C4C3[C@@]1(OC[C@H]4O)OC)C)CCCC2(C)C</smiles> is Aspergiloid A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.
The molecule <smiles>C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+).
The molecule <smiles>CC(/C(=N\\OC(=O)NC)/C)SC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a 3-(methylsulfanyl)butan-2-one oxime.
The molecule <smiles>CS(C)=O</smiles> is A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has the role of geroprotector. It has the role of alkylating agent. It has the role of non-narcotic analgesic. It has the role of MRI contrast agent. It has the role of polar aprotic solvent. It has the role of radical scavenger. It has the role of antidote. It has the role of Escherichia coli metabolite.  It is also related to or classified as sulfoxide . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][Ge]([H])([H])[H]</smiles> is germane. It is also related to or classified as germanium hydride, mononuclear parent hydride.
The molecule <smiles>C(CS(=O)(=O)O)N=C(N)N</smiles> is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.
The molecule <smiles>Nc1nc2NCC(CO)=Nc2c(=O)[nH]1</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It is also related to or classified as dihydropterin.
The molecule <smiles>O=C1C=C2C3=C(O[C@@]([C@H]2CC1)(CCC=C(C)C)C)C=CC(=C3)O</smiles> is (+/-)-cochlearol Y. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin E. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O(C(=O)[C@@H](NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C)C</smiles> is N-(2,4-Dinitrophenyl)-L-alanine methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H]([C@@H]([C@H](O)[C@H](O4)C)O)O)(O)=O)(O)=O)[C@H]([C@H]3O)O</smiles> is A GDP-hexose having 6-deoxy-alpha-D-altrose as the hexose component. It is a conjugate acid of GDP-6-deoxy-alpha-D-altrose(2-). It is also related to or classified as GDP-hexose .
The molecule <smiles>CCCCOC(=O)CCCCCCCC=C</smiles> is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol.
The molecule <smiles>CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is 2-methyl-1-hydroxybutylthiamine diphosphate. It is also related to or classified as thiamine phosphate, 1,3-thiazolium cation.
The molecule <smiles>CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O</smiles> is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of acebutolol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OCC(CO[N+]([O-])=O)O[N+]([O-])=O</smiles> is 1,2-dinitroglycerol. Its functional parent is glycerol. It is also related to or classified as primary alcohol . It is also related to or classified as dinitroglycerol.
The molecule <smiles>C1CCN=C(C1)C(=O)O</smiles> is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion.
The molecule <smiles>NC(Cc1ccc([OH+])cc1)C(O)=O</smiles> is tyrosinyl radical cation. Its functional parent is tyrosine. It is a conjugate acid of tyrosinyl radical. It is also related to or classified as alpha-amino-acid radical cation.
The molecule <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as aromatic amino-acid anion.
The molecule <smiles>O=C1O[C@H](C[C@@H]2O[C@H]([C@H](O)C(C2)=O)CC=CC3=C1C(O)=CC(=C3OC)OC)C</smiles> is Hamigeromycin B. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CC(=C)C(CCC(=O)C)CC(=O)[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid.
The molecule <smiles>C12=C(N=C(N=C1SC)N)NC=N2</smiles> is A metabolite of thioguanine, a drug used in cancer chemotherapy. It has the role of human xenobiotic metabolite. Its functional parent is tioguanine. It is also related to or classified as 2-aminopurines . It is also related to or classified as thiopurine.
The molecule <smiles>CC(C)(CO)C(C(=O)NCCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.
The molecule <smiles>[H][Po][H]</smiles> is polane. It is also related to or classified as chalcogen hydride, polonium molecular entity, mononuclear parent hydride.
The molecule <smiles>C12=C(C=CC(=C1OC)O)C=CC(O2)=O</smiles> is 7-hydroxy-8-methoxycoumarin. Its functional parent is 7,8-dihydroxycoumarin. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>O1C=2C(C(=O)C=C1C3=CC(OC)=C(O)C=C3)=C(O)C(O)=C(O)C2O</smiles> is 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC(OC)=C(O)C=C3</smiles> is 3,4',5-Trihydroxy-3',7-dimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C/3\\C(=O)NC(=NC4=CC(=C(C=C4)Cl)C(=O)O)S3</smiles> is a member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a biaryl, a member of furans, a C-nitro compound, an aminobenzoic acid and a member of monochlorobenzenes.
The molecule <smiles>C=1(C=CC2=C(C1)N=CN2)O</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has the role of bacterial metabolite. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as phenols . It is also related to or classified as benzimidazoles.
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C(=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O)C</smiles> is 3-chloro-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-di-hydroxy-2,2,7-trimethyl-3,10a-dihydro-2H-benzo[g]chromene-5,10-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).
The molecule <smiles>C(OC(CCCCC)=O)[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC)=O</smiles> is the S-enantiomer of 1,2-dihexanoyl-3-oleoylglycerol. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3(CCCC)O)OC)O)O)C(=O)O</smiles> is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC(=CC=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>Cl.CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A hydrochloride salt prepared from equimolar amounts of PJ34 and hydrochloric acid. It has the role of antiatherosclerotic agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of cardioprotective agent. It is also related to or classified as hydrochloride.